<?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">2025-08-29T12:58:43.000</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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.36763777"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521194"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675496"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6622104"
                        xFract="0.63942129"
                        y3="0.61758551"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398783"
                        xFract="0.63762227"
                        y3="2.86500895"
                        yFract="0.63878089"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920536"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431048"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159798"
                        yFract="0.79186242"
                        z3="7.71803188"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8209031"
                        xFract="0.78923468"
                        y3="1.28563969"
                        yFract="0.28664555"
                        z3="7.7197295"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149244"
                        yFract="0.79183889"
                        z3="7.8781809"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.69479402"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901105"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237222"
                        xFract="0.44901827"
                        y3="4.35149244"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.12237224"
                        xFract="0.94468296"
                        y3="2.15149242"
                        yFract="0.47969562"
                        z3="8.87818101"
                        zFract="0.39734319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.42237221"
                        xFract="0.42269448"
                        y3="2.15149242"
                        yFract="0.47969562"
                        z3="8.87818096"
                        zFract="0.40513407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 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 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.3676377"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521195"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675492"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66221041"
                        xFract="0.63942129"
                        y3="0.61758552"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398784"
                        xFract="0.63762227"
                        y3="2.86500897"
                        yFract="0.6387809"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920535"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431058"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159799"
                        yFract="0.79186242"
                        z3="7.71803196"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82090312"
                        xFract="0.78923468"
                        y3="1.2856397"
                        yFract="0.28664555"
                        z3="7.71972956"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149243"
                        yFract="0.79183889"
                        z3="7.87818094"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.694794"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901094"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237224"
                        xFract="0.44901828"
                        y3="4.35149243"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.12237224"
                        xFract="0.94468296"
                        y3="2.15149243"
                        yFract="0.47969562"
                        z3="8.87818095"
                        zFract="0.39734319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.42237224"
                        xFract="0.42269448"
                        y3="2.15149243"
                        yFract="0.47969562"
                        z3="8.87818094"
                        zFract="0.40513407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 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 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 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">187.0000</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05877"
                           xFract="0.13616895"
                           y3="0.61697"
                           yFract="0.13755931"
                           z3="5.36764"
                           zFract="0.24899653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35521"
                           xFract="0.13598777"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.52675"
                           zFract="0.24898586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66221"
                           xFract="0.63942071"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.52691"
                           zFract="0.24899275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94399"
                           xFract="0.63762257"
                           y3="2.86501"
                           yFract="0.63878113"
                           z3="5.66177"
                           zFract="0.24789931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23921"
                           xFract="0.28819807"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.47431"
                           zFract="0.34377335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50701"
                           xFract="0.28355836"
                           y3="3.5516"
                           yFract="0.79186287"
                           z3="7.71803"
                           zFract="0.34785087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8209"
                           xFract="0.78923405"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.71973"
                           zFract="0.34792418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12237"
                           xFract="0.78919568"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.87818"
                           zFract="0.34785541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69479"
                           xFract="0.60326"
                           y3="2.74062"
                           yFract="0.6110472"
                           z3="9.66901"
                           zFract="0.43776585"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.87818"
                           zFract="0.39008476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82237"
                           xFract="0.44901811"
                           y3="4.35149"
                           yFract="0.97020593"
                           z3="8.87818"
                           zFract="0.39742008"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12237"
                           xFract="0.9446828"
                           y3="2.15149"
                           yFract="0.47969508"
                           z3="8.87818"
                           zFract="0.39734315"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42237"
                           xFract="0.42269432"
                           y3="2.15149"
                           yFract="0.47969508"
                           z3="8.87818"
                           zFract="0.40513404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05932"
                           xFract="0.13622975"
                           y3="0.61738"
                           yFract="0.13765072"
                           z3="5.36412"
                           zFract="0.24882829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35561"
                           xFract="0.1361795"
                           y3="2.87432"
                           yFract="0.64085688"
                           z3="5.52364"
                           zFract="0.24883979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66167"
                           xFract="0.63923191"
                           y3="0.61835"
                           yFract="0.13786699"
                           z3="5.52394"
                           zFract="0.248853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94361"
                           xFract="0.63757687"
                           y3="2.86476"
                           yFract="0.63872539"
                           z3="5.66366"
                           zFract="0.24798994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23863"
                           xFract="0.28803041"
                           y3="1.30343"
                           yFract="0.29061207"
                           z3="7.48622"
                           zFract="0.34433574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28285287"
                           y3="3.55367"
                           yFract="0.7923244"
                           z3="7.71168"
                           zFract="0.34755511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82147"
                           xFract="0.78977072"
                           y3="1.2818"
                           yFract="0.28578945"
                           z3="7.71445"
                           zFract="0.34768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12822"
                           xFract="0.78983132"
                           y3="3.55595"
                           yFract="0.79283274"
                           z3="7.87352"
                           zFract="0.34761136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6851"
                           xFract="0.6023129"
                           y3="2.73228"
                           yFract="0.60918771"
                           z3="9.72197"
                           zFract="0.44030478"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42003"
                           xFract="0.96209872"
                           y3="4.25355"
                           yFract="0.94836927"
                           z3="8.87888"
                           zFract="0.39012107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8239"
                           xFract="0.44715708"
                           y3="4.37091"
                           yFract="0.9745358"
                           z3="8.86374"
                           zFract="0.39670239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13985"
                           xFract="0.94917059"
                           y3="2.14151"
                           yFract="0.47746995"
                           z3="8.86467"
                           zFract="0.39667239"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41159"
                           xFract="0.42133658"
                           y3="2.14495"
                           yFract="0.47823693"
                           z3="8.86667"
                           zFract="0.40463337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06098"
                           xFract="0.13641407"
                           y3="0.61861"
                           yFract="0.13792496"
                           z3="5.35359"
                           zFract="0.24832496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35682"
                           xFract="0.1367555"
                           y3="2.87124"
                           yFract="0.64017016"
                           z3="5.51429"
                           zFract="0.2484006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66005"
                           xFract="0.63866327"
                           y3="0.62065"
                           yFract="0.1383798"
                           z3="5.51504"
                           zFract="0.2484342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94249"
                           xFract="0.63744475"
                           y3="2.8640"
                           yFract="0.63855594"
                           z3="5.66931"
                           zFract="0.24826083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23692"
                           xFract="0.28753322"
                           y3="1.30493"
                           yFract="0.29094651"
                           z3="7.52194"
                           zFract="0.34602235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49719"
                           xFract="0.28074027"
                           y3="3.55988"
                           yFract="0.79370898"
                           z3="7.69262"
                           zFract="0.34666731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82317"
                           xFract="0.79138104"
                           y3="1.27026"
                           yFract="0.2832165"
                           z3="7.69862"
                           zFract="0.34694799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14578"
                           xFract="0.79174127"
                           y3="3.56932"
                           yFract="0.79581371"
                           z3="7.85954"
                           zFract="0.34687921"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65603"
                           xFract="0.5994716"
                           y3="2.70726"
                           yFract="0.60360927"
                           z3="9.88086"
                           zFract="0.44792205"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41302"
                           xFract="0.96005934"
                           y3="4.25971"
                           yFract="0.9497427"
                           z3="8.88098"
                           zFract="0.39023003"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82848"
                           xFract="0.44157315"
                           y3="4.42916"
                           yFract="0.98752319"
                           z3="8.82042"
                           zFract="0.39454937"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.19227"
                           xFract="0.96262899"
                           y3="2.11158"
                           yFract="0.47079677"
                           z3="8.82414"
                           zFract="0.39466015"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37925"
                           xFract="0.41726336"
                           y3="2.12533"
                           yFract="0.47386246"
                           z3="8.83215"
                           zFract="0.40313185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06429"
                           xFract="0.13678077"
                           y3="0.62107"
                           yFract="0.13847344"
                           z3="5.33251"
                           zFract="0.24731739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35924"
                           xFract="0.13790972"
                           y3="2.86506"
                           yFract="0.63879227"
                           z3="5.49558"
                           zFract="0.24752176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65681"
                           xFract="0.63752711"
                           y3="0.62524"
                           yFract="0.13940318"
                           z3="5.49723"
                           zFract="0.24759615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94023"
                           xFract="0.63717664"
                           y3="2.86248"
                           yFract="0.63821704"
                           z3="5.68062"
                           zFract="0.24880316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23349"
                           xFract="0.2865358"
                           y3="1.30794"
                           yFract="0.29161762"
                           z3="7.5934"
                           zFract="0.34939653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48245"
                           xFract="0.27651121"
                           y3="3.5723"
                           yFract="0.79647813"
                           z3="7.6545"
                           zFract="0.34489175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82656"
                           xFract="0.79459752"
                           y3="1.2472"
                           yFract="0.27807506"
                           z3="7.66696"
                           zFract="0.34548397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1809"
                           xFract="0.79556229"
                           y3="3.59605"
                           yFract="0.80177342"
                           z3="7.83157"
                           zFract="0.34541446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59788"
                           xFract="0.59378707"
                           y3="2.65722"
                           yFract="0.59245238"
                           z3="10.19864"
                           zFract="0.46315661"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39899"
                           xFract="0.95597643"
                           y3="4.27205"
                           yFract="0.95249402"
                           z3="8.88517"
                           zFract="0.39044746"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26106"
                           xFract="0.4304038"
                           y3="0.06055"
                           yFract="0.0135002"
                           z3="8.41723"
                           zFract="0.39024351"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29712"
                           xFract="0.98954773"
                           y3="2.05172"
                           yFract="0.45745041"
                           z3="8.74309"
                           zFract="0.3906361"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.31458"
                           xFract="0.40911885"
                           y3="2.08609"
                           yFract="0.46511353"
                           z3="8.7631"
                           zFract="0.40012831"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06393"
                           xFract="0.13674116"
                           y3="0.6208"
                           yFract="0.13841324"
                           z3="5.33479"
                           zFract="0.24742638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35898"
                           xFract="0.13778504"
                           y3="2.86573"
                           yFract="0.63894166"
                           z3="5.4976"
                           zFract="0.24761664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65716"
                           xFract="0.63765031"
                           y3="0.62474"
                           yFract="0.1392917"
                           z3="5.49915"
                           zFract="0.24768651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94048"
                           xFract="0.6372072"
                           y3="2.86264"
                           yFract="0.63825271"
                           z3="5.6794"
                           zFract="0.24874465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23386"
                           xFract="0.28664399"
                           y3="1.30761"
                           yFract="0.29154404"
                           z3="7.58567"
                           zFract="0.34903155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48405"
                           xFract="0.27696936"
                           y3="3.57096"
                           yFract="0.79617937"
                           z3="7.65862"
                           zFract="0.34508363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8262"
                           xFract="0.79425138"
                           y3="1.24969"
                           yFract="0.27863023"
                           z3="7.67039"
                           zFract="0.34564257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1771"
                           xFract="0.79514861"
                           y3="3.59316"
                           yFract="0.80112907"
                           z3="7.83459"
                           zFract="0.34557264"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60417"
                           xFract="0.59440226"
                           y3="2.66263"
                           yFract="0.59365859"
                           z3="10.16426"
                           zFract="0.46150842"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4005"
                           xFract="0.95641718"
                           y3="4.27071"
                           yFract="0.95219526"
                           z3="8.88472"
                           zFract="0.39042412"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26007"
                           xFract="0.43161179"
                           y3="0.04795"
                           yFract="0.01069091"
                           z3="8.4266"
                           zFract="0.3907092"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28578"
                           xFract="0.9866368"
                           y3="2.05819"
                           yFract="0.45889296"
                           z3="8.75186"
                           zFract="0.39107152"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32158"
                           xFract="0.41000125"
                           y3="2.09033"
                           yFract="0.46605888"
                           z3="8.77057"
                           zFract="0.40045324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06722"
                           xFract="0.13715842"
                           y3="0.62277"
                           yFract="0.13885247"
                           z3="5.32851"
                           zFract="0.24711749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35936"
                           xFract="0.1383183"
                           y3="2.86159"
                           yFract="0.6380186"
                           z3="5.49141"
                           zFract="0.2473306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65382"
                           xFract="0.63672804"
                           y3="0.62723"
                           yFract="0.13984687"
                           z3="5.49343"
                           zFract="0.24742229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94092"
                           xFract="0.63728449"
                           y3="2.86271"
                           yFract="0.63826832"
                           z3="5.68041"
                           zFract="0.24879088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24499"
                           xFract="0.2864501"
                           y3="1.32873"
                           yFract="0.29625294"
                           z3="7.57559"
                           zFract="0.34848889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49968"
                           xFract="0.28085738"
                           y3="3.56316"
                           yFract="0.79444028"
                           z3="7.67316"
                           zFract="0.34573711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82706"
                           xFract="0.79225415"
                           y3="1.26917"
                           yFract="0.28297348"
                           z3="7.68488"
                           zFract="0.34629075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16247"
                           xFract="0.79309098"
                           y3="3.58622"
                           yFract="0.79958173"
                           z3="7.84844"
                           zFract="0.34627947"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58977"
                           xFract="0.59263121"
                           y3="2.65351"
                           yFract="0.5916252"
                           z3="10.19528"
                           zFract="0.46302779"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39766"
                           xFract="0.95553605"
                           y3="4.2737"
                           yFract="0.95286191"
                           z3="8.88144"
                           zFract="0.39027267"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26209"
                           xFract="0.43365492"
                           y3="0.03307"
                           yFract="0.00737327"
                           z3="8.42343"
                           zFract="0.39057876"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28415"
                           xFract="0.98657823"
                           y3="2.05588"
                           yFract="0.45837793"
                           z3="8.73957"
                           zFract="0.39050061"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32302"
                           xFract="0.41074499"
                           y3="2.08614"
                           yFract="0.46512468"
                           z3="8.75513"
                           zFract="0.3997281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07708"
                           xFract="0.13841049"
                           y3="0.62866"
                           yFract="0.1401657"
                           z3="5.30968"
                           zFract="0.24619138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36052"
                           xFract="0.13992085"
                           y3="2.84918"
                           yFract="0.63525168"
                           z3="5.47284"
                           zFract="0.24647241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6438"
                           xFract="0.63396347"
                           y3="0.63468"
                           yFract="0.14150792"
                           z3="5.47625"
                           zFract="0.24662873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94224"
                           xFract="0.63751526"
                           y3="2.86293"
                           yFract="0.63831737"
                           z3="5.68343"
                           zFract="0.2489291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27838"
                           xFract="0.28586846"
                           y3="1.39209"
                           yFract="0.31037966"
                           z3="7.54535"
                           zFract="0.34686093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5466"
                           xFract="0.29252612"
                           y3="3.53977"
                           yFract="0.78922526"
                           z3="7.71676"
                           zFract="0.34769651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82964"
                           xFract="0.78626135"
                           y3="1.32762"
                           yFract="0.29600546"
                           z3="7.72836"
                           zFract="0.34823575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1186"
                           xFract="0.78692084"
                           y3="3.56541"
                           yFract="0.79494194"
                           z3="7.88999"
                           zFract="0.34839988"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54655"
                           xFract="0.5873153"
                           y3="2.62614"
                           yFract="0.5855228"
                           z3="10.28833"
                           zFract="0.46758548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38913"
                           xFract="0.95289184"
                           y3="4.28266"
                           yFract="0.95485962"
                           z3="8.8716"
                           zFract="0.38981837"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26814"
                           xFract="0.43978126"
                           y3="-0.01156"
                           yFract="-0.00257741"
                           z3="8.41392"
                           zFract="0.39018744"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27928"
                           xFract="0.98640638"
                           y3="2.04895"
                           yFract="0.45683282"
                           z3="8.7027"
                           zFract="0.38878783"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32737"
                           xFract="0.41298425"
                           y3="2.07355"
                           yFract="0.46231762"
                           z3="8.70879"
                           zFract="0.39755166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07934"
                           xFract="0.13869748"
                           y3="0.63001"
                           yFract="0.1404667"
                           z3="5.30536"
                           zFract="0.24597892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36079"
                           xFract="0.14028957"
                           y3="2.84633"
                           yFract="0.63461624"
                           z3="5.46858"
                           zFract="0.24627553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6415"
                           xFract="0.6333289"
                           y3="0.63639"
                           yFract="0.14188918"
                           z3="5.47231"
                           zFract="0.24644674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94254"
                           xFract="0.6375677"
                           y3="2.86298"
                           yFract="0.63832852"
                           z3="5.68412"
                           zFract="0.24896068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28604"
                           xFract="0.28573563"
                           y3="1.40662"
                           yFract="0.31361926"
                           z3="7.53842"
                           zFract="0.34648781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55735"
                           xFract="0.2951997"
                           y3="3.53441"
                           yFract="0.7880302"
                           z3="7.72676"
                           zFract="0.34814594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83023"
                           xFract="0.78488718"
                           y3="1.34102"
                           yFract="0.29899312"
                           z3="7.73833"
                           zFract="0.34868175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10854"
                           xFract="0.78550683"
                           y3="3.56063"
                           yFract="0.7938762"
                           z3="7.89952"
                           zFract="0.34888622"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.53664"
                           xFract="0.58609688"
                           y3="2.61986"
                           yFract="0.58412261"
                           z3="10.30966"
                           zFract="0.46863026"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38718"
                           xFract="0.95228717"
                           y3="4.28471"
                           yFract="0.95531669"
                           z3="8.86935"
                           zFract="0.38971449"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26953"
                           xFract="0.44118727"
                           y3="-0.0218"
                           yFract="-0.00486052"
                           z3="8.41174"
                           zFract="0.39009775"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27816"
                           xFract="0.98636644"
                           y3="2.04736"
                           yFract="0.45647831"
                           z3="8.69425"
                           zFract="0.3883953"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32836"
                           xFract="0.41349661"
                           y3="2.07066"
                           yFract="0.46167327"
                           z3="8.69816"
                           zFract="0.39705243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07569"
                           xFract="0.13826948"
                           y3="0.62751"
                           yFract="0.1399093"
                           z3="5.30947"
                           zFract="0.24618741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36066"
                           xFract="0.13934818"
                           y3="2.85458"
                           yFract="0.63645566"
                           z3="5.46593"
                           zFract="0.24613718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64523"
                           xFract="0.6343832"
                           y3="0.63339"
                           yFract="0.1412203"
                           z3="5.47496"
                           zFract="0.24656594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94361"
                           xFract="0.63770459"
                           y3="2.86361"
                           yFract="0.63846898"
                           z3="5.68251"
                           zFract="0.24888063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30054"
                           xFract="0.29038031"
                           y3="1.39004"
                           yFract="0.30992259"
                           z3="7.52317"
                           zFract="0.34575463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56703"
                           xFract="0.29475104"
                           y3="3.5553"
                           yFract="0.79268782"
                           z3="7.75873"
                           zFract="0.34959049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83706"
                           xFract="0.78581002"
                           y3="1.3446"
                           yFract="0.29979131"
                           z3="7.77042"
                           zFract="0.3501691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1050"
                           xFract="0.78317206"
                           y3="3.57549"
                           yFract="0.79718937"
                           z3="7.92527"
                           zFract="0.35008572"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51465"
                           xFract="0.583396"
                           y3="2.6059"
                           yFract="0.5810101"
                           z3="10.34434"
                           zFract="0.47035218"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38529"
                           xFract="0.95117321"
                           y3="4.29145"
                           yFract="0.95681944"
                           z3="8.85306"
                           zFract="0.38894062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26908"
                           xFract="0.44287616"
                           y3="-0.03779"
                           yFract="-0.00842564"
                           z3="8.39089"
                           zFract="0.38914268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25637"
                           xFract="0.98230818"
                           y3="2.04597"
                           yFract="0.4561684"
                           z3="8.68416"
                           zFract="0.38798476"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.34101"
                           xFract="0.41653641"
                           y3="2.06531"
                           yFract="0.46048043"
                           z3="8.67715"
                           zFract="0.39603425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06972"
                           xFract="0.13756733"
                           y3="0.62344"
                           yFract="0.13900186"
                           z3="5.31619"
                           zFract="0.24652828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36044"
                           xFract="0.13780742"
                           y3="2.86807"
                           yFract="0.63946338"
                           z3="5.46159"
                           zFract="0.24591066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65133"
                           xFract="0.63610783"
                           y3="0.62848"
                           yFract="0.14012557"
                           z3="5.4793"
                           zFract="0.24676116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94535"
                           xFract="0.63792548"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.67989"
                           zFract="0.24875034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32423"
                           xFract="0.29796673"
                           y3="1.36297"
                           yFract="0.30388708"
                           z3="7.49827"
                           zFract="0.34455746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58282"
                           xFract="0.29401426"
                           y3="3.58942"
                           yFract="0.8002952"
                           z3="7.81094"
                           zFract="0.35194962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84821"
                           xFract="0.78731481"
                           y3="1.35046"
                           yFract="0.30109785"
                           z3="7.82286"
                           zFract="0.35259966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09921"
                           xFract="0.7793572"
                           y3="3.59976"
                           yFract="0.8026006"
                           z3="7.96735"
                           zFract="0.35204595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47872"
                           xFract="0.57898302"
                           y3="2.58309"
                           yFract="0.57592439"
                           z3="10.40098"
                           zFract="0.4731645"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3822"
                           xFract="0.94935414"
                           y3="4.30245"
                           yFract="0.95927199"
                           z3="8.82645"
                           zFract="0.38767651"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26834"
                           xFract="0.44563515"
                           y3="-0.06392"
                           yFract="-0.01425157"
                           z3="8.35683"
                           zFract="0.38758254"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.22077"
                           xFract="0.97567666"
                           y3="2.04371"
                           yFract="0.45566451"
                           z3="8.66767"
                           zFract="0.38731376"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.36168"
                           xFract="0.4215021"
                           y3="2.05658"
                           yFract="0.458534"
                           z3="8.64283"
                           zFract="0.39437101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06432"
                           xFract="0.13672771"
                           y3="0.6216"
                           yFract="0.13859161"
                           z3="5.32809"
                           zFract="0.24710801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36082"
                           xFract="0.13683245"
                           y3="2.87751"
                           yFract="0.64156812"
                           z3="5.47329"
                           zFract="0.24644545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66061"
                           xFract="0.63828508"
                           y3="0.62503"
                           yFract="0.13935636"
                           z3="5.48502"
                           zFract="0.24700984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94416"
                           xFract="0.63770653"
                           y3="2.86455"
                           yFract="0.63867856"
                           z3="5.68764"
                           zFract="0.24911935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31169"
                           xFract="0.29520253"
                           y3="1.36603"
                           yFract="0.30456933"
                           z3="7.49489"
                           zFract="0.34442916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5712"
                           xFract="0.29113583"
                           y3="3.59511"
                           yFract="0.80156384"
                           z3="7.82641"
                           zFract="0.35270306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85385"
                           xFract="0.78757444"
                           y3="1.35794"
                           yFract="0.30276559"
                           z3="7.84531"
                           zFract="0.3536294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12925"
                           xFract="0.78584229"
                           y3="3.59366"
                           yFract="0.80124055"
                           z3="7.97003"
                           zFract="0.35209582"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46013"
                           xFract="0.57664626"
                           y3="2.57177"
                           yFract="0.57340049"
                           z3="10.41682"
                           zFract="0.4739839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38357"
                           xFract="0.94931469"
                           y3="4.30519"
                           yFract="0.9598829"
                           z3="8.82789"
                           zFract="0.38773588"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25845"
                           xFract="0.44391415"
                           y3="-0.06564"
                           yFract="-0.01463506"
                           z3="8.35143"
                           zFract="0.38735935"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21011"
                           xFract="0.97419885"
                           y3="2.03846"
                           yFract="0.45449397"
                           z3="8.65456"
                           zFract="0.38673516"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37869"
                           xFract="0.42523376"
                           y3="2.05259"
                           yFract="0.45764439"
                           z3="8.6270"
                           zFract="0.39358221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06066"
                           xFract="0.13615895"
                           y3="0.62035"
                           yFract="0.13831291"
                           z3="5.33616"
                           zFract="0.24750116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36107"
                           xFract="0.13616888"
                           y3="2.88392"
                           yFract="0.64299729"
                           z3="5.48123"
                           zFract="0.24680839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66691"
                           xFract="0.63976294"
                           y3="0.62269"
                           yFract="0.13883464"
                           z3="5.48891"
                           zFract="0.24717898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94334"
                           xFract="0.63755466"
                           y3="2.86449"
                           yFract="0.63866519"
                           z3="5.69291"
                           zFract="0.24937029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30318"
                           xFract="0.29332518"
                           y3="1.36812"
                           yFract="0.30503532"
                           z3="7.4926"
                           zFract="0.34434226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56331"
                           xFract="0.28918066"
                           y3="3.59898"
                           yFract="0.80242669"
                           z3="7.83692"
                           zFract="0.3532149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85769"
                           xFract="0.78775263"
                           y3="1.36302"
                           yFract="0.30389822"
                           z3="7.86056"
                           zFract="0.35432887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14965"
                           xFract="0.790246"
                           y3="3.58952"
                           yFract="0.80031749"
                           z3="7.97185"
                           zFract="0.35212968"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44751"
                           xFract="0.5750594"
                           y3="2.56409"
                           yFract="0.57168816"
                           z3="10.42757"
                           zFract="0.47454"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3845"
                           xFract="0.94928791"
                           y3="4.30705"
                           yFract="0.96029761"
                           z3="8.82886"
                           zFract="0.38777582"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25174"
                           xFract="0.44274797"
                           y3="-0.06682"
                           yFract="-0.01489815"
                           z3="8.34776"
                           zFract="0.38720764"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20288"
                           xFract="0.97319757"
                           y3="2.03489"
                           yFract="0.45369801"
                           z3="8.64566"
                           zFract="0.38634235"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39023"
                           xFract="0.42776576"
                           y3="2.04988"
                           yFract="0.45704017"
                           z3="8.61626"
                           zFract="0.39304705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06132"
                           xFract="0.13605332"
                           y3="0.62245"
                           yFract="0.13878113"
                           z3="5.34351"
                           zFract="0.2478423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36354"
                           xFract="0.13657199"
                           y3="2.88459"
                           yFract="0.64314667"
                           z3="5.48931"
                           zFract="0.24718111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66925"
                           xFract="0.63998988"
                           y3="0.62472"
                           yFract="0.13928724"
                           z3="5.49469"
                           zFract="0.24744137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94203"
                           xFract="0.63717812"
                           y3="2.8656"
                           yFract="0.63891267"
                           z3="5.70386"
                           zFract="0.24988851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30012"
                           xFract="0.29304235"
                           y3="1.36534"
                           yFract="0.30441549"
                           z3="7.49476"
                           zFract="0.34445757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56655"
                           xFract="0.29069887"
                           y3="3.59095"
                           yFract="0.80063633"
                           z3="7.84011"
                           zFract="0.35336937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84673"
                           xFract="0.78462974"
                           y3="1.37206"
                           yFract="0.30591378"
                           z3="7.86813"
                           zFract="0.35470232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15352"
                           xFract="0.79082315"
                           y3="3.59106"
                           yFract="0.80066085"
                           z3="7.96157"
                           zFract="0.35163124"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.43257"
                           xFract="0.57322283"
                           y3="2.55462"
                           yFract="0.56957673"
                           z3="10.42858"
                           zFract="0.47464654"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38533"
                           xFract="0.94910853"
                           y3="4.31011"
                           yFract="0.96097986"
                           z3="8.85059"
                           zFract="0.38879288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25013"
                           xFract="0.44237118"
                           y3="-0.06623"
                           yFract="-0.01476661"
                           z3="8.34469"
                           zFract="0.38706655"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20271"
                           xFract="0.97333685"
                           y3="2.03334"
                           yFract="0.45335242"
                           z3="8.64562"
                           zFract="0.38634355"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40245"
                           xFract="0.43055916"
                           y3="2.0460"
                           yFract="0.45617509"
                           z3="8.60675"
                           zFract="0.39256988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06201"
                           xFract="0.1359446"
                           y3="0.62463"
                           yFract="0.13926718"
                           z3="5.35117"
                           zFract="0.24819783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36611"
                           xFract="0.1369911"
                           y3="2.88529"
                           yFract="0.64330274"
                           z3="5.49773"
                           zFract="0.24756953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67168"
                           xFract="0.64022421"
                           y3="0.62684"
                           yFract="0.13975992"
                           z3="5.50071"
                           zFract="0.24771465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94067"
                           xFract="0.63678636"
                           y3="2.86676"
                           yFract="0.6391713"
                           z3="5.71526"
                           zFract="0.250428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29693"
                           xFract="0.2927466"
                           y3="1.36245"
                           yFract="0.30377114"
                           z3="7.49701"
                           zFract="0.34457769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56991"
                           xFract="0.29227805"
                           y3="3.58258"
                           yFract="0.79877016"
                           z3="7.84343"
                           zFract="0.35353019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83532"
                           xFract="0.78137654"
                           y3="1.38149"
                           yFract="0.30801628"
                           z3="7.87602"
                           zFract="0.3550915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15756"
                           xFract="0.7914265"
                           y3="3.59266"
                           yFract="0.80101759"
                           z3="7.95086"
                           zFract="0.35111194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.41702"
                           xFract="0.57131052"
                           y3="2.54477"
                           yFract="0.56738058"
                           z3="10.42963"
                           zFract="0.47475737"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38619"
                           xFract="0.9489205"
                           y3="4.3133"
                           yFract="0.9616911"
                           z3="8.87322"
                           zFract="0.38985206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24846"
                           xFract="0.44197946"
                           y3="-0.06561"
                           yFract="-0.01462837"
                           z3="8.34148"
                           zFract="0.38691898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20253"
                           xFract="0.97347975"
                           y3="2.03174"
                           yFract="0.45299568"
                           z3="8.64559"
                           zFract="0.38634532"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41518"
                           xFract="0.43346893"
                           y3="2.04196"
                           yFract="0.45527433"
                           z3="8.59684"
                           zFract="0.39207264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06387"
                           xFract="0.13588993"
                           y3="0.62836"
                           yFract="0.14009882"
                           z3="5.35476"
                           zFract="0.2483555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3698"
                           xFract="0.13785775"
                           y3="2.88391"
                           yFract="0.64299506"
                           z3="5.50056"
                           zFract="0.24769462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67221"
                           xFract="0.63980913"
                           y3="0.6315"
                           yFract="0.14079891"
                           z3="5.5031"
                           zFract="0.24781803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94178"
                           xFract="0.63664111"
                           y3="2.8700"
                           yFract="0.63989369"
                           z3="5.72267"
                           zFract="0.25076876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29088"
                           xFract="0.29222334"
                           y3="1.35663"
                           yFract="0.30247351"
                           z3="7.4993"
                           zFract="0.34471284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56399"
                           xFract="0.2904394"
                           y3="3.58883"
                           yFract="0.80016365"
                           z3="7.84856"
                           zFract="0.35377871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83467"
                           xFract="0.78251476"
                           y3="1.37011"
                           yFract="0.30547901"
                           z3="7.88455"
                           zFract="0.35551457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16271"
                           xFract="0.79145257"
                           y3="3.60139"
                           yFract="0.80296402"
                           z3="7.9449"
                           zFract="0.35080149"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.3957"
                           xFract="0.56875917"
                           y3="2.53063"
                           yFract="0.56422794"
                           z3="10.42514"
                           zFract="0.4746308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38648"
                           xFract="0.94885662"
                           y3="4.31438"
                           yFract="0.9619319"
                           z3="8.8970"
                           zFract="0.39097064"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25242"
                           xFract="0.44305713"
                           y3="-0.06842"
                           yFract="-0.01525489"
                           z3="8.33956"
                           zFract="0.38682172"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20535"
                           xFract="0.97352183"
                           y3="2.03627"
                           yFract="0.45400569"
                           z3="8.64988"
                           zFract="0.38653189"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42027"
                           xFract="0.43512268"
                           y3="2.03593"
                           yFract="0.45392988"
                           z3="8.5946"
                           zFract="0.39196241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06696"
                           xFract="0.13580206"
                           y3="0.63453"
                           yFract="0.14147448"
                           z3="5.36069"
                           zFract="0.24861588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3759"
                           xFract="0.13929139"
                           y3="2.88162"
                           yFract="0.64248448"
                           z3="5.50525"
                           zFract="0.24790197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67309"
                           xFract="0.63912408"
                           y3="0.6392"
                           yFract="0.1425157"
                           z3="5.50705"
                           zFract="0.24798887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94362"
                           xFract="0.63640266"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.73492"
                           zFract="0.2513321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28086"
                           xFract="0.29135349"
                           y3="1.34702"
                           yFract="0.30033087"
                           z3="7.50309"
                           zFract="0.3449365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55421"
                           xFract="0.28740248"
                           y3="3.59915"
                           yFract="0.80246459"
                           z3="7.85703"
                           zFract="0.35418905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8336"
                           xFract="0.78439587"
                           y3="1.35131"
                           yFract="0.30128737"
                           z3="7.89865"
                           zFract="0.35621386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17122"
                           xFract="0.79149517"
                           y3="3.61582"
                           yFract="0.80618133"
                           z3="7.93505"
                           zFract="0.35028841"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.36047"
                           xFract="0.56454371"
                           y3="2.50726"
                           yFract="0.55901737"
                           z3="10.41772"
                           zFract="0.47442164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38696"
                           xFract="0.94875173"
                           y3="4.31616"
                           yFract="0.96232877"
                           z3="8.9363"
                           zFract="0.39281926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25896"
                           xFract="0.44483572"
                           y3="-0.07305"
                           yFract="-0.01628719"
                           z3="8.33639"
                           zFract="0.38666112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21003"
                           xFract="0.97359475"
                           y3="2.04376"
                           yFract="0.45567566"
                           z3="8.65696"
                           zFract="0.3868397"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42867"
                           xFract="0.43785282"
                           y3="2.02597"
                           yFract="0.45170921"
                           z3="8.5909"
                           zFract="0.39178035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0664"
                           xFract="0.13549278"
                           y3="0.63634"
                           yFract="0.14187803"
                           z3="5.3591"
                           zFract="0.2485395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37845"
                           xFract="0.1396611"
                           y3="2.88273"
                           yFract="0.64273197"
                           z3="5.50478"
                           zFract="0.2478706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6750"
                           xFract="0.63909796"
                           y3="0.64276"
                           yFract="0.14330943"
                           z3="5.50592"
                           zFract="0.24792414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94587"
                           xFract="0.63652778"
                           y3="2.87814"
                           yFract="0.64170858"
                           z3="5.73856"
                           zFract="0.25149258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27865"
                           xFract="0.2905042"
                           y3="1.35082"
                           yFract="0.30117812"
                           z3="7.50499"
                           zFract="0.34502611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54984"
                           xFract="0.2865643"
                           y3="3.59909"
                           yFract="0.80245122"
                           z3="7.86265"
                           zFract="0.35446674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83999"
                           xFract="0.78594666"
                           y3="1.34847"
                           yFract="0.30065416"
                           z3="7.90633"
                           zFract="0.35656228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17477"
                           xFract="0.79231476"
                           y3="3.61462"
                           yFract="0.80591378"
                           z3="7.93539"
                           zFract="0.3502962"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.33817"
                           xFract="0.56187952"
                           y3="2.49243"
                           yFract="0.55571088"
                           z3="10.41145"
                           zFract="0.47421513"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38462"
                           xFract="0.94875025"
                           y3="4.3121"
                           yFract="0.96142355"
                           z3="8.95514"
                           zFract="0.39372109"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26401"
                           xFract="0.44649062"
                           y3="-0.07916"
                           yFract="-0.01764947"
                           z3="8.33786"
                           zFract="0.38672606"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21139"
                           xFract="0.97287589"
                           y3="2.0526"
                           yFract="0.45764662"
                           z3="8.65935"
                           zFract="0.3869337"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42769"
                           xFract="0.43802098"
                           y3="2.02275"
                           yFract="0.45099128"
                           z3="8.59303"
                           zFract="0.39188899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0650"
                           xFract="0.134719"
                           y3="0.64087"
                           yFract="0.14288804"
                           z3="5.35509"
                           zFract="0.24834691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38484"
                           xFract="0.14058661"
                           y3="2.88552"
                           yFract="0.64335402"
                           z3="5.50362"
                           zFract="0.24779281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67982"
                           xFract="0.63903802"
                           y3="0.65169"
                           yFract="0.14530046"
                           z3="5.50307"
                           zFract="0.24776094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95149"
                           xFract="0.63683908"
                           y3="2.88512"
                           yFract="0.64326484"
                           z3="5.74771"
                           zFract="0.25189612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27311"
                           xFract="0.28837584"
                           y3="1.36034"
                           yFract="0.30330069"
                           z3="7.50976"
                           zFract="0.3452511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53887"
                           xFract="0.28445903"
                           y3="3.59895"
                           yFract="0.80242"
                           z3="7.87674"
                           zFract="0.35516297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85604"
                           xFract="0.7898448"
                           y3="1.34131"
                           yFract="0.29905777"
                           z3="7.92559"
                           zFract="0.35743602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18368"
                           xFract="0.79437273"
                           y3="3.6116"
                           yFract="0.80524044"
                           z3="7.93623"
                           zFract="0.35031514"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.28219"
                           xFract="0.55519292"
                           y3="2.45519"
                           yFract="0.54740787"
                           z3="10.39573"
                           zFract="0.47369766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37873"
                           xFract="0.94874104"
                           y3="4.30193"
                           yFract="0.95915605"
                           z3="9.00242"
                           zFract="0.3959843"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27669"
                           xFract="0.45064573"
                           y3="-0.0945"
                           yFract="-0.02106967"
                           z3="8.34156"
                           zFract="0.38688955"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21481"
                           xFract="0.9710715"
                           y3="2.0748"
                           yFract="0.46259632"
                           z3="8.66536"
                           zFract="0.38717012"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42522"
                           xFract="0.43844195"
                           y3="2.01466"
                           yFract="0.44918754"
                           z3="8.59839"
                           zFract="0.39216235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06447"
                           xFract="0.13442662"
                           y3="0.64258"
                           yFract="0.1432693"
                           z3="5.35358"
                           zFract="0.24827438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38724"
                           xFract="0.14093398"
                           y3="2.88657"
                           yFract="0.64358813"
                           z3="5.50318"
                           zFract="0.24776338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68163"
                           xFract="0.63901477"
                           y3="0.65505"
                           yFract="0.1460496"
                           z3="5.5020"
                           zFract="0.24769965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95361"
                           xFract="0.63695684"
                           y3="2.88775"
                           yFract="0.64385122"
                           z3="5.75115"
                           zFract="0.2520478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27102"
                           xFract="0.28757418"
                           y3="1.36392"
                           yFract="0.30409889"
                           z3="7.51155"
                           zFract="0.34533555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53475"
                           xFract="0.28366917"
                           y3="3.59889"
                           yFract="0.80240662"
                           z3="7.88203"
                           zFract="0.35542438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86208"
                           xFract="0.79131126"
                           y3="1.33862"
                           yFract="0.29845801"
                           z3="7.93283"
                           zFract="0.35776445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18703"
                           xFract="0.795147"
                           y3="3.61046"
                           yFract="0.80498627"
                           z3="7.93655"
                           zFract="0.35032247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26115"
                           xFract="0.55268015"
                           y3="2.44119"
                           yFract="0.54428644"
                           z3="10.38982"
                           zFract="0.4735031"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37652"
                           xFract="0.94873804"
                           y3="4.29811"
                           yFract="0.95830435"
                           z3="9.02018"
                           zFract="0.39683444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28146"
                           xFract="0.45220763"
                           y3="-0.10026"
                           yFract="-0.02235392"
                           z3="8.34295"
                           zFract="0.38695094"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2161"
                           xFract="0.97039463"
                           y3="2.08314"
                           yFract="0.4644558"
                           z3="8.66761"
                           zFract="0.38725856"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4243"
                           xFract="0.43860172"
                           y3="2.01162"
                           yFract="0.44850974"
                           z3="8.6004"
                           zFract="0.39226485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06324"
                           xFract="0.13419882"
                           y3="0.64249"
                           yFract="0.14324923"
                           z3="5.35122"
                           zFract="0.24816681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38897"
                           xFract="0.1407831"
                           y3="2.89094"
                           yFract="0.64456246"
                           z3="5.50114"
                           zFract="0.24765491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68367"
                           xFract="0.63911152"
                           y3="0.65773"
                           yFract="0.14664714"
                           z3="5.50325"
                           zFract="0.24774823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95655"
                           xFract="0.63719204"
                           y3="2.89075"
                           yFract="0.6445201"
                           z3="5.75339"
                           zFract="0.25213993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2788"
                           xFract="0.28955252"
                           y3="1.35965"
                           yFract="0.30314685"
                           z3="7.51214"
                           zFract="0.34534805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53898"
                           xFract="0.28486568"
                           y3="3.59548"
                           yFract="0.80164633"
                           z3="7.89108"
                           zFract="0.35584457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86423"
                           xFract="0.79159475"
                           y3="1.33981"
                           yFract="0.29872333"
                           z3="7.94224"
                           zFract="0.35819994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18881"
                           xFract="0.79498357"
                           y3="3.61503"
                           yFract="0.80600519"
                           z3="7.93996"
                           zFract="0.35047048"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.2239"
                           xFract="0.54818523"
                           y3="2.41682"
                           yFract="0.53885292"
                           z3="10.38306"
                           zFract="0.47333256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37205"
                           xFract="0.94861354"
                           y3="4.29145"
                           yFract="0.95681944"
                           z3="9.03405"
                           zFract="0.39751242"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28726"
                           xFract="0.45382872"
                           y3="-0.10476"
                           yFract="-0.02335723"
                           z3="8.34166"
                           zFract="0.3868809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21775"
                           xFract="0.96946751"
                           y3="2.09436"
                           yFract="0.46695741"
                           z3="8.67358"
                           zFract="0.38751654"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42106"
                           xFract="0.43818857"
                           y3="2.0097"
                           yFract="0.44808166"
                           z3="8.61121"
                           zFract="0.39278709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05956"
                           xFract="0.13351736"
                           y3="0.64222"
                           yFract="0.14318903"
                           z3="5.34413"
                           zFract="0.24784359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39416"
                           xFract="0.14033156"
                           y3="2.90404"
                           yFract="0.64748323"
                           z3="5.49504"
                           zFract="0.24733044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68981"
                           xFract="0.63940784"
                           y3="0.66575"
                           yFract="0.14843527"
                           z3="5.50699"
                           zFract="0.24789346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96538"
                           xFract="0.63789847"
                           y3="2.89976"
                           yFract="0.64652897"
                           z3="5.76011"
                           zFract="0.25241624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30212"
                           xFract="0.29548588"
                           y3="1.34682"
                           yFract="0.30028628"
                           z3="7.51392"
                           zFract="0.34538612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55165"
                           xFract="0.28845354"
                           y3="3.58523"
                           yFract="0.799361"
                           z3="7.9182"
                           zFract="0.35710383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87071"
                           xFract="0.79245326"
                           y3="1.34336"
                           yFract="0.29951484"
                           z3="7.97046"
                           zFract="0.35950587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19415"
                           xFract="0.7944955"
                           y3="3.62872"
                           yFract="0.80905751"
                           z3="7.9502"
                           zFract="0.35091502"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.11212"
                           xFract="0.53469577"
                           y3="2.3437"
                           yFract="0.52255012"
                           z3="10.3628"
                           zFract="0.47282197"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35864"
                           xFract="0.94824002"
                           y3="4.27147"
                           yFract="0.95236471"
                           z3="9.07567"
                           zFract="0.39954685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30467"
                           xFract="0.45869391"
                           y3="-0.11826"
                           yFract="-0.02636719"
                           z3="8.33779"
                           zFract="0.38667074"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.22271"
                           xFract="0.96668806"
                           y3="2.12802"
                           yFract="0.47446222"
                           z3="8.69147"
                           zFract="0.38828952"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41136"
                           xFract="0.43695189"
                           y3="2.00395"
                           yFract="0.44679964"
                           z3="8.64363"
                           zFract="0.39435328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05973"
                           xFract="0.13353135"
                           y3="0.64239"
                           yFract="0.14322694"
                           z3="5.34441"
                           zFract="0.24785602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39479"
                           xFract="0.14025567"
                           y3="2.90582"
                           yFract="0.6478801"
                           z3="5.49571"
                           zFract="0.24735724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69074"
                           xFract="0.63939994"
                           y3="0.66744"
                           yFract="0.14881207"
                           z3="5.50857"
                           zFract="0.24796245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96691"
                           xFract="0.63804988"
                           y3="2.90106"
                           yFract="0.64681881"
                           z3="5.76132"
                           zFract="0.25246671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3040"
                           xFract="0.29595151"
                           y3="1.3459"
                           yFract="0.30008116"
                           z3="7.51282"
                           zFract="0.34533036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55355"
                           xFract="0.28886307"
                           y3="3.58485"
                           yFract="0.79927627"
                           z3="7.92265"
                           zFract="0.3573088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87361"
                           xFract="0.79305056"
                           y3="1.34303"
                           yFract="0.29944126"
                           z3="7.97631"
                           zFract="0.35977388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19926"
                           xFract="0.79528128"
                           y3="3.63054"
                           yFract="0.80946329"
                           z3="7.95157"
                           zFract="0.35096183"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.08147"
                           xFract="0.53092929"
                           y3="2.32426"
                           yFract="0.51821579"
                           z3="10.36014"
                           zFract="0.47281746"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35735"
                           xFract="0.94835935"
                           y3="4.26815"
                           yFract="0.95162448"
                           z3="9.07904"
                           zFract="0.39971501"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30717"
                           xFract="0.45927719"
                           y3="-0.11916"
                           yFract="-0.02656785"
                           z3="8.33838"
                           zFract="0.38669285"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2259"
                           xFract="0.96681833"
                           y3="2.1324"
                           yFract="0.47543878"
                           z3="8.69407"
                           zFract="0.38839559"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40957"
                           xFract="0.43672356"
                           y3="2.00289"
                           yFract="0.4465633"
                           z3="8.65759"
                           zFract="0.39501842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06025"
                           xFract="0.13357524"
                           y3="0.6429"
                           yFract="0.14334065"
                           z3="5.34525"
                           zFract="0.24789327"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3967"
                           xFract="0.14003186"
                           y3="2.91116"
                           yFract="0.6490707"
                           z3="5.49769"
                           zFract="0.24743617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69354"
                           xFract="0.6393804"
                           y3="0.67249"
                           yFract="0.14993802"
                           z3="5.51332"
                           zFract="0.24816989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97149"
                           xFract="0.63850107"
                           y3="2.90497"
                           yFract="0.64769059"
                           z3="5.76497"
                           zFract="0.25261906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30964"
                           xFract="0.29734731"
                           y3="1.34315"
                           yFract="0.29946802"
                           z3="7.50951"
                           zFract="0.34516262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55923"
                           xFract="0.29008668"
                           y3="3.58372"
                           yFract="0.79902433"
                           z3="7.93599"
                           zFract="0.35792327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88234"
                           xFract="0.79484716"
                           y3="1.34205"
                           yFract="0.29922276"
                           z3="7.99386"
                           zFract="0.3605778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21459"
                           xFract="0.79763973"
                           y3="3.63599"
                           yFract="0.81067842"
                           z3="7.95568"
                           zFract="0.35110228"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.9895"
                           xFract="0.51962596"
                           y3="2.26594"
                           yFract="0.50521279"
                           z3="10.35215"
                           zFract="0.47280351"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35351"
                           xFract="0.94872426"
                           y3="4.25818"
                           yFract="0.94940158"
                           z3="9.08914"
                           zFract="0.40021896"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31467"
                           xFract="0.46102703"
                           y3="-0.12186"
                           yFract="-0.02716984"
                           z3="8.34015"
                           zFract="0.38675917"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.23549"
                           xFract="0.967213"
                           y3="2.14554"
                           yFract="0.47836847"
                           z3="8.70188"
                           zFract="0.38871421"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40421"
                           xFract="0.4360416"
                           y3="1.9997"
                           yFract="0.44585206"
                           z3="8.69947"
                           zFract="0.39701384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06129"
                           xFract="0.1336619"
                           y3="0.64393"
                           yFract="0.14357029"
                           z3="5.34691"
                           zFract="0.24796682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40052"
                           xFract="0.13958312"
                           y3="2.92185"
                           yFract="0.65145414"
                           z3="5.50166"
                           zFract="0.24759447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69914"
                           xFract="0.63934131"
                           y3="0.68259"
                           yFract="0.15218991"
                           z3="5.52281"
                           zFract="0.24858432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98065"
                           xFract="0.63940457"
                           y3="2.91278"
                           yFract="0.6494319"
                           z3="5.77225"
                           zFract="0.25292283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32092"
                           xFract="0.30013779"
                           y3="1.33766"
                           yFract="0.29824397"
                           z3="7.50291"
                           zFract="0.34482805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5706"
                           xFract="0.29253584"
                           y3="3.58146"
                           yFract="0.79852044"
                           z3="7.96268"
                           zFract="0.35915266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89978"
                           xFract="0.7984365"
                           y3="1.34009"
                           yFract="0.29878576"
                           z3="8.02895"
                           zFract="0.36218523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24526"
                           xFract="0.80235855"
                           y3="3.64689"
                           yFract="0.81310868"
                           z3="7.96389"
                           zFract="0.35138267"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.80558"
                           xFract="0.49702318"
                           y3="2.1493"
                           yFract="0.4792068"
                           z3="10.33618"
                           zFract="0.47277604"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34582"
                           xFract="0.94945103"
                           y3="4.23825"
                           yFract="0.94495799"
                           z3="9.10935"
                           zFract="0.40122732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.32966"
                           xFract="0.46452477"
                           y3="-0.12726"
                           yFract="-0.02837382"
                           z3="8.34369"
                           zFract="0.38689184"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25467"
                           xFract="0.96800122"
                           y3="2.17183"
                           yFract="0.48423008"
                           z3="8.71748"
                           zFract="0.38935049"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39348"
                           xFract="0.43467576"
                           y3="1.99332"
                           yFract="0.44442958"
                           z3="8.78322"
                           zFract="0.40100423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06336"
                           xFract="0.13383442"
                           y3="0.64598"
                           yFract="0.14402736"
                           z3="5.35025"
                           zFract="0.2481149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40816"
                           xFract="0.13868675"
                           y3="2.94322"
                           yFract="0.65621879"
                           z3="5.50961"
                           zFract="0.24791158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71034"
                           xFract="0.63926314"
                           y3="0.70279"
                           yFract="0.15669369"
                           z3="5.5418"
                           zFract="0.24941363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99898"
                           xFract="0.6412135"
                           y3="2.9284"
                           yFract="0.65291453"
                           z3="5.78681"
                           zFract="0.25353035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34349"
                           xFract="0.30572292"
                           y3="1.32666"
                           yFract="0.29579142"
                           z3="7.48969"
                           zFract="0.34415798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59334"
                           xFract="0.29743414"
                           y3="3.57694"
                           yFract="0.79751266"
                           z3="8.01604"
                           zFract="0.36161049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93467"
                           xFract="0.80561712"
                           y3="1.33617"
                           yFract="0.29791176"
                           z3="8.09914"
                           zFract="0.36540053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.30659"
                           xFract="0.81179538"
                           y3="3.66868"
                           yFract="0.81796697"
                           z3="7.98032"
                           zFract="0.35194398"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43773"
                           xFract="0.45181679"
                           y3="1.91601"
                           yFract="0.42719258"
                           z3="10.30423"
                           zFract="0.47272066"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33043"
                           xFract="0.95090374"
                           y3="4.19838"
                           yFract="0.9360686"
                           z3="9.14976"
                           zFract="0.40324364"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35965"
                           xFract="0.47152218"
                           y3="-0.13806"
                           yFract="-0.03078179"
                           z3="8.35076"
                           zFract="0.38715669"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29302"
                           xFract="0.96957574"
                           y3="2.22441"
                           yFract="0.49595329"
                           z3="8.74869"
                           zFract="0.39062356"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37202"
                           xFract="0.43194518"
                           y3="1.98055"
                           yFract="0.44158239"
                           z3="8.95074"
                           zFract="0.40898598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06194"
                           xFract="0.13371649"
                           y3="0.64457"
                           yFract="0.14371299"
                           z3="5.34796"
                           zFract="0.24801338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40292"
                           xFract="0.13930188"
                           y3="2.92856"
                           yFract="0.6529502"
                           z3="5.50416"
                           zFract="0.24769422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70266"
                           xFract="0.63931769"
                           y3="0.68893"
                           yFract="0.15360347"
                           z3="5.52877"
                           zFract="0.24884458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98641"
                           xFract="0.63997394"
                           y3="2.91768"
                           yFract="0.6505244"
                           z3="5.77682"
                           zFract="0.2531135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32801"
                           xFract="0.30189277"
                           y3="1.3342"
                           yFract="0.29747253"
                           z3="7.49876"
                           zFract="0.3446177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57774"
                           xFract="0.29407391"
                           y3="3.58004"
                           yFract="0.79820384"
                           z3="7.97943"
                           zFract="0.35992418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91074"
                           xFract="0.800692"
                           y3="1.33886"
                           yFract="0.29851152"
                           z3="8.05099"
                           zFract="0.36319484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26452"
                           xFract="0.8053224"
                           y3="3.65373"
                           yFract="0.81463372"
                           z3="7.96905"
                           zFract="0.35155896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69007"
                           xFract="0.48282816"
                           y3="2.07604"
                           yFract="0.46287279"
                           z3="10.32615"
                           zFract="0.47275879"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34098"
                           xFract="0.94990581"
                           y3="4.22573"
                           yFract="0.94216654"
                           z3="9.12204"
                           zFract="0.40186053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33908"
                           xFract="0.46672243"
                           y3="-0.13065"
                           yFract="-0.02912966"
                           z3="8.34591"
                           zFract="0.38697499"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.26671"
                           xFract="0.96849527"
                           y3="2.18834"
                           yFract="0.48791114"
                           z3="8.72728"
                           zFract="0.38975024"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38674"
                           xFract="0.43381808"
                           y3="1.98931"
                           yFract="0.44353551"
                           z3="8.83583"
                           zFract="0.40351092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06239"
                           xFract="0.13375351"
                           y3="0.64502"
                           yFract="0.14381332"
                           z3="5.34869"
                           zFract="0.24804575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40458"
                           xFract="0.13910526"
                           y3="2.93322"
                           yFract="0.65398919"
                           z3="5.50589"
                           zFract="0.24776321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7051"
                           xFract="0.63929963"
                           y3="0.69334"
                           yFract="0.15458672"
                           z3="5.53291"
                           zFract="0.24902538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99041"
                           xFract="0.64036854"
                           y3="2.92109"
                           yFract="0.65128469"
                           z3="5.7800"
                           zFract="0.2532462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33293"
                           xFract="0.3031105"
                           y3="1.3318"
                           yFract="0.29693743"
                           z3="7.49588"
                           zFract="0.34447172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5827"
                           xFract="0.29514278"
                           y3="3.57905"
                           yFract="0.79798311"
                           z3="7.99108"
                           zFract="0.36046082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91835"
                           xFract="0.80225875"
                           y3="1.3380"
                           yFract="0.29831978"
                           z3="8.0663"
                           zFract="0.36389618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2779"
                           xFract="0.80738049"
                           y3="3.65849"
                           yFract="0.81569501"
                           z3="7.97264"
                           zFract="0.35168167"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60982"
                           xFract="0.47296546"
                           y3="2.02515"
                           yFract="0.45152638"
                           z3="10.31918"
                           zFract="0.47274671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33763"
                           xFract="0.9502244"
                           y3="4.21703"
                           yFract="0.94022679"
                           z3="9.13086"
                           zFract="0.40230058"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34562"
                           xFract="0.46824891"
                           y3="-0.13301"
                           yFract="-0.02965584"
                           z3="8.34745"
                           zFract="0.38703267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27508"
                           xFract="0.96883844"
                           y3="2.19982"
                           yFract="0.49047071"
                           z3="8.73409"
                           zFract="0.39002801"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38206"
                           xFract="0.43322316"
                           y3="1.98652"
                           yFract="0.44291346"
                           z3="8.87237"
                           zFract="0.40525193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0631"
                           xFract="0.13382191"
                           y3="0.64564"
                           yFract="0.14395156"
                           z3="5.34922"
                           zFract="0.24806765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4054"
                           xFract="0.13917938"
                           y3="2.93398"
                           yFract="0.65415864"
                           z3="5.50728"
                           zFract="0.24782512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70605"
                           xFract="0.63929893"
                           y3="0.6950"
                           yFract="0.15495684"
                           z3="5.53419"
                           zFract="0.24908021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99156"
                           xFract="0.64048647"
                           y3="2.92203"
                           yFract="0.65149427"
                           z3="5.7816"
                           zFract="0.25331675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33323"
                           xFract="0.30313074"
                           y3="1.33214"
                           yFract="0.29701323"
                           z3="7.49362"
                           zFract="0.34436373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58509"
                           xFract="0.29546601"
                           y3="3.5803"
                           yFract="0.79826181"
                           z3="7.99218"
                           zFract="0.3605037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92338"
                           xFract="0.80326562"
                           y3="1.33769"
                           yFract="0.29825066"
                           z3="8.06957"
                           zFract="0.36403636"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28178"
                           xFract="0.80807174"
                           y3="3.65902"
                           yFract="0.81581318"
                           z3="7.97277"
                           zFract="0.35167572"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57707"
                           xFract="0.46892181"
                           y3="2.00455"
                           yFract="0.44693342"
                           z3="10.31994"
                           zFract="0.47291145"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33812"
                           xFract="0.95054348"
                           y3="4.21501"
                           yFract="0.93977642"
                           z3="9.13352"
                           zFract="0.40242796"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34782"
                           xFract="0.46875197"
                           y3="-0.13371"
                           yFract="-0.02981191"
                           z3="8.34902"
                           zFract="0.38710152"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27812"
                           xFract="0.96918071"
                           y3="2.20203"
                           yFract="0.49096345"
                           z3="8.73658"
                           zFract="0.39013295"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37969"
                           xFract="0.43294933"
                           y3="1.98486"
                           yFract="0.44254334"
                           z3="8.89114"
                           zFract="0.40614654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06522"
                           xFract="0.13402408"
                           y3="0.64751"
                           yFract="0.14436849"
                           z3="5.35082"
                           zFract="0.24813385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40786"
                           xFract="0.13940286"
                           y3="2.93625"
                           yFract="0.65466476"
                           z3="5.51142"
                           zFract="0.24800943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70892"
                           xFract="0.63929959"
                           y3="0.69999"
                           yFract="0.1560694"
                           z3="5.53802"
                           zFract="0.24924418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99501"
                           xFract="0.64083915"
                           y3="2.92486"
                           yFract="0.65212525"
                           z3="5.78642"
                           zFract="0.25352933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33413"
                           xFract="0.30319034"
                           y3="1.33317"
                           yFract="0.29724288"
                           z3="7.48685"
                           zFract="0.34404021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59225"
                           xFract="0.29643709"
                           y3="3.58402"
                           yFract="0.79909122"
                           z3="7.99548"
                           zFract="0.36063242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93848"
                           xFract="0.80629151"
                           y3="1.33673"
                           yFract="0.29803662"
                           z3="8.07938"
                           zFract="0.36445693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29341"
                           xFract="0.81014135"
                           y3="3.66063"
                           yFract="0.81617214"
                           z3="7.97316"
                           zFract="0.35165786"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47884"
                           xFract="0.45679474"
                           y3="1.94275"
                           yFract="0.43315452"
                           z3="10.32222"
                           zFract="0.4734056"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33958"
                           xFract="0.95149878"
                           y3="4.20895"
                           yFract="0.93842528"
                           z3="9.14151"
                           zFract="0.4028106"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35443"
                           xFract="0.47026533"
                           y3="-0.13583"
                           yFract="-0.03028459"
                           z3="8.35373"
                           zFract="0.38730806"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28725"
                           xFract="0.97020835"
                           y3="2.20867"
                           yFract="0.4924439"
                           z3="8.74405"
                           zFract="0.39044772"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37257"
                           xFract="0.43212703"
                           y3="1.97987"
                           yFract="0.44143078"
                           z3="8.94745"
                           zFract="0.40883041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06636"
                           xFract="0.13414008"
                           y3="0.64845"
                           yFract="0.14457807"
                           z3="5.35112"
                           zFract="0.24814314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40854"
                           xFract="0.13968759"
                           y3="2.93487"
                           yFract="0.65435707"
                           z3="5.51282"
                           zFract="0.24807578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70945"
                           xFract="0.63936096"
                           y3="0.70036"
                           yFract="0.1561519"
                           z3="5.53777"
                           zFract="0.24923025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99469"
                           xFract="0.64081171"
                           y3="2.92455"
                           yFract="0.65205613"
                           z3="5.78756"
                           zFract="0.25358452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33206"
                           xFract="0.3025758"
                           y3="1.3351"
                           yFract="0.29767319"
                           z3="7.48411"
                           zFract="0.34391377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59426"
                           xFract="0.29647361"
                           y3="3.58719"
                           yFract="0.799798"
                           z3="7.98952"
                           zFract="0.36034031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94361"
                           xFract="0.80727551"
                           y3="1.3368"
                           yFract="0.29805223"
                           z3="8.0754"
                           zFract="0.36425435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2919"
                           xFract="0.810046"
                           y3="3.65886"
                           yFract="0.8157775"
                           z3="7.97129"
                           zFract="0.35157701"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46481"
                           xFract="0.45506413"
                           y3="1.93391"
                           yFract="0.43118356"
                           z3="10.33357"
                           zFract="0.473996"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34302"
                           xFract="0.95197058"
                           y3="4.21069"
                           yFract="0.93881323"
                           z3="9.14139"
                           zFract="0.40279211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35464"
                           xFract="0.47030815"
                           y3="-0.13585"
                           yFract="-0.03028904"
                           z3="8.35575"
                           zFract="0.38740273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28759"
                           xFract="0.97062282"
                           y3="2.20553"
                           yFract="0.49174381"
                           z3="8.74485"
                           zFract="0.3904897"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37008"
                           xFract="0.43182223"
                           y3="1.97828"
                           yFract="0.44107627"
                           z3="8.95837"
                           zFract="0.40935512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06978"
                           xFract="0.13448696"
                           y3="0.65128"
                           yFract="0.14520905"
                           z3="5.35204"
                           zFract="0.24817192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41058"
                           xFract="0.14054178"
                           y3="2.93073"
                           yFract="0.65343402"
                           z3="5.51699"
                           zFract="0.24827342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71107"
                           xFract="0.63955198"
                           y3="0.70146"
                           yFract="0.15639715"
                           z3="5.53702"
                           zFract="0.24918837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99374"
                           xFract="0.64073023"
                           y3="2.92363"
                           yFract="0.65185101"
                           z3="5.79098"
                           zFract="0.25375005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32583"
                           xFract="0.30072831"
                           y3="1.34089"
                           yFract="0.29896413"
                           z3="7.47591"
                           zFract="0.34353545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60031"
                           xFract="0.29658816"
                           y3="3.59669"
                           yFract="0.80191611"
                           z3="7.97162"
                           zFract="0.35946301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95899"
                           xFract="0.81022337"
                           y3="1.33703"
                           yFract="0.29810351"
                           z3="8.06345"
                           zFract="0.36364615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28737"
                           xFract="0.80975996"
                           y3="3.65355"
                           yFract="0.81459359"
                           z3="7.96567"
                           zFract="0.35133396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42272"
                           xFract="0.44987005"
                           y3="1.90741"
                           yFract="0.42527513"
                           z3="10.36761"
                           zFract="0.47576668"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35334"
                           xFract="0.95338266"
                           y3="4.21594"
                           yFract="0.93998377"
                           z3="9.14106"
                           zFract="0.402738"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35526"
                           xFract="0.47043579"
                           y3="-0.13592"
                           yFract="-0.03030465"
                           z3="8.36178"
                           zFract="0.38768537"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2886"
                           xFract="0.97186318"
                           y3="2.19612"
                           yFract="0.48964576"
                           z3="8.74723"
                           zFract="0.39061472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.36262"
                           xFract="0.43090865"
                           y3="1.97352"
                           yFract="0.44001498"
                           z3="8.99111"
                           zFract="0.41092828"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07662"
                           xFract="0.13518072"
                           y3="0.65694"
                           yFract="0.146471"
                           z3="5.35387"
                           zFract="0.24822902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41466"
                           xFract="0.14225127"
                           y3="2.92244"
                           yFract="0.65158569"
                           z3="5.52535"
                           zFract="0.24866966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71431"
                           xFract="0.63993292"
                           y3="0.70367"
                           yFract="0.15688989"
                           z3="5.53551"
                           zFract="0.24910414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99185"
                           xFract="0.6405703"
                           y3="2.92178"
                           yFract="0.65143853"
                           z3="5.79782"
                           zFract="0.2540811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31337"
                           xFract="0.29703444"
                           y3="1.35246"
                           yFract="0.30154377"
                           z3="7.45952"
                           zFract="0.3427793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61242"
                           xFract="0.29681809"
                           y3="3.6157"
                           yFract="0.80615457"
                           z3="7.93584"
                           zFract="0.35770931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98975"
                           xFract="0.81612019"
                           y3="1.33748"
                           yFract="0.29820384"
                           z3="8.03957"
                           zFract="0.36243071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2783"
                           xFract="0.80918595"
                           y3="3.64293"
                           yFract="0.81222576"
                           z3="7.95445"
                           zFract="0.35084885"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33855"
                           xFract="0.43948496"
                           y3="1.8544"
                           yFract="0.41345605"
                           z3="10.43569"
                           zFract="0.47930803"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37398"
                           xFract="0.95620793"
                           y3="4.22643"
                           yFract="0.94232261"
                           z3="9.14038"
                           zFract="0.40262886"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35652"
                           xFract="0.47069493"
                           y3="-0.13606"
                           yFract="-0.03033587"
                           z3="8.37386"
                           zFract="0.38825154"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29061"
                           xFract="0.97434307"
                           y3="2.17729"
                           yFract="0.48544744"
                           z3="8.75201"
                           zFract="0.39086574"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3477"
                           xFract="0.4290815"
                           y3="1.9640"
                           yFract="0.43789241"
                           z3="9.05659"
                           zFract="0.41407458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09029"
                           xFract="0.1365663"
                           y3="0.66826"
                           yFract="0.1489949"
                           z3="5.35754"
                           zFract="0.2483437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42282"
                           xFract="0.14566802"
                           y3="2.90588"
                           yFract="0.64789348"
                           z3="5.54205"
                           zFract="0.24946117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72078"
                           xFract="0.64069398"
                           y3="0.70808"
                           yFract="0.15787314"
                           z3="5.53249"
                           zFract="0.24893571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98807"
                           xFract="0.64024933"
                           y3="2.91809"
                           yFract="0.65061581"
                           z3="5.8115"
                           zFract="0.25474318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28845"
                           xFract="0.28964448"
                           y3="1.37562"
                           yFract="0.30670751"
                           z3="7.42672"
                           zFract="0.34126602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63662"
                           xFract="0.29727517"
                           y3="3.65371"
                           yFract="0.81462926"
                           z3="7.86427"
                           zFract="0.3542015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.05127"
                           xFract="0.82791273"
                           y3="1.33839"
                           yFract="0.29840673"
                           z3="7.9918"
                           zFract="0.35999934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26017"
                           xFract="0.80803985"
                           y3="3.62169"
                           yFract="0.8074901"
                           z3="7.93199"
                           zFract="0.34987766"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1702"
                           xFract="0.41871171"
                           y3="1.74839"
                           yFract="0.38982012"
                           z3="10.57186"
                           zFract="0.48639121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41526"
                           xFract="0.96185958"
                           y3="4.2474"
                           yFract="0.94699807"
                           z3="9.13903"
                           zFract="0.40241107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35902"
                           xFract="0.47120824"
                           y3="-0.13633"
                           yFract="-0.03039607"
                           z3="8.39801"
                           zFract="0.38938344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29464"
                           xFract="0.97930479"
                           y3="2.13963"
                           yFract="0.47705078"
                           z3="8.76155"
                           zFract="0.39136682"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.31785"
                           xFract="0.42542525"
                           y3="1.94496"
                           yFract="0.43364726"
                           z3="9.18756"
                           zFract="0.4203677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08641"
                           xFract="0.1361727"
                           y3="0.66505"
                           yFract="0.1482792"
                           z3="5.3565"
                           zFract="0.24831122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4205"
                           xFract="0.1446975"
                           y3="2.91058"
                           yFract="0.64894139"
                           z3="5.5373"
                           zFract="0.24923606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71894"
                           xFract="0.64047819"
                           y3="0.70682"
                           yFract="0.15759222"
                           z3="5.53335"
                           zFract="0.24898367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98914"
                           xFract="0.64033958"
                           y3="2.91914"
                           yFract="0.65084992"
                           z3="5.80761"
                           zFract="0.25455492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29553"
                           xFract="0.29174404"
                           y3="1.36904"
                           yFract="0.30524044"
                           z3="7.43604"
                           zFract="0.34169601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62974"
                           xFract="0.29714454"
                           y3="3.64291"
                           yFract="0.8122213"
                           z3="7.88461"
                           zFract="0.35519841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.03378"
                           xFract="0.82456028"
                           y3="1.33813"
                           yFract="0.29834876"
                           z3="8.00538"
                           zFract="0.36069053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26532"
                           xFract="0.80836579"
                           y3="3.62772"
                           yFract="0.80883455"
                           z3="7.93837"
                           zFract="0.35015355"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.21805"
                           xFract="0.4246162"
                           y3="1.77852"
                           yFract="0.39653789"
                           z3="10.53316"
                           zFract="0.48437813"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40352"
                           xFract="0.96025183"
                           y3="4.24144"
                           yFract="0.94566924"
                           z3="9.13941"
                           zFract="0.40247282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35831"
                           xFract="0.47106321"
                           y3="-0.13626"
                           yFract="-0.03038046"
                           z3="8.39114"
                           zFract="0.38906145"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2935"
                           xFract="0.97789603"
                           y3="2.15033"
                           yFract="0.47943645"
                           z3="8.75884"
                           zFract="0.39122446"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32634"
                           xFract="0.42646577"
                           y3="1.95037"
                           yFract="0.43485347"
                           z3="9.15033"
                           zFract="0.41857878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08923"
                           xFract="0.1365735"
                           y3="0.66635"
                           yFract="0.14856905"
                           z3="5.35167"
                           zFract="0.24807318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42295"
                           xFract="0.14521559"
                           y3="2.91018"
                           yFract="0.6488522"
                           z3="5.53618"
                           zFract="0.24917685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72197"
                           xFract="0.6413694"
                           y3="0.70407"
                           yFract="0.15697908"
                           z3="5.53153"
                           zFract="0.24889371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98793"
                           xFract="0.64034888"
                           y3="2.91695"
                           yFract="0.65036164"
                           z3="5.80677"
                           zFract="0.25452247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3029"
                           xFract="0.29277571"
                           y3="1.37258"
                           yFract="0.30602972"
                           z3="7.43673"
                           zFract="0.34170137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63358"
                           xFract="0.29757817"
                           y3="3.64569"
                           yFract="0.81284113"
                           z3="7.86312"
                           zFract="0.35416944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.03207"
                           xFract="0.82433409"
                           y3="1.33719"
                           yFract="0.29813918"
                           z3="7.98605"
                           zFract="0.35978563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25996"
                           xFract="0.80730512"
                           y3="3.62794"
                           yFract="0.8088836"
                           z3="7.94094"
                           zFract="0.35028982"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18064"
                           xFract="0.41982713"
                           y3="1.75652"
                           yFract="0.39163278"
                           z3="10.55566"
                           zFract="0.48558369"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41761"
                           xFract="0.9619685"
                           y3="4.25051"
                           yFract="0.94769148"
                           z3="9.12852"
                           zFract="0.40190356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35758"
                           xFract="0.47083211"
                           y3="-0.13545"
                           yFract="-0.03019986"
                           z3="8.39475"
                           zFract="0.38923241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29287"
                           xFract="0.97901702"
                           y3="2.13914"
                           yFract="0.47694153"
                           z3="8.76225"
                           zFract="0.39140575"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.31756"
                           xFract="0.42555799"
                           y3="1.94326"
                           yFract="0.43326823"
                           z3="9.20983"
                           zFract="0.42142139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09771"
                           xFract="0.13777757"
                           y3="0.67027"
                           yFract="0.14944305"
                           z3="5.3372"
                           zFract="0.24735991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43032"
                           xFract="0.1467737"
                           y3="2.90898"
                           yFract="0.64858465"
                           z3="5.53281"
                           zFract="0.24899869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73107"
                           xFract="0.64404384"
                           y3="0.69583"
                           yFract="0.15514189"
                           z3="5.52606"
                           zFract="0.24862331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98429"
                           xFract="0.64037484"
                           y3="2.91038"
                           yFract="0.6488968"
                           z3="5.80424"
                           zFract="0.25442465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32502"
                           xFract="0.29587156"
                           y3="1.38321"
                           yFract="0.30839978"
                           z3="7.4388"
                           zFract="0.34171739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64511"
                           xFract="0.29887989"
                           y3="3.65404"
                           yFract="0.81470284"
                           z3="7.79867"
                           zFract="0.35108344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.02692"
                           xFract="0.82365275"
                           y3="1.33436"
                           yFract="0.2975082"
                           z3="7.92806"
                           zFract="0.35707102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24385"
                           xFract="0.80411617"
                           y3="3.62861"
                           yFract="0.80903298"
                           z3="7.94866"
                           zFract="0.35069918"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.0684"
                           xFract="0.40545577"
                           y3="1.69054"
                           yFract="0.37692191"
                           z3="10.62316"
                           zFract="0.48920035"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45986"
                           xFract="0.96711243"
                           y3="4.27774"
                           yFract="0.95376266"
                           z3="9.09586"
                           zFract="0.40019626"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35537"
                           xFract="0.4701372"
                           y3="-0.13304"
                           yFract="-0.02966253"
                           z3="8.40557"
                           zFract="0.38974493"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2910"
                           xFract="0.98238385"
                           y3="2.10557"
                           yFract="0.46945678"
                           z3="8.77248"
                           zFract="0.39194955"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.29124"
                           xFract="0.42283964"
                           y3="1.92192"
                           yFract="0.42851027"
                           z3="9.38833"
                           zFract="0.42994918"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10047"
                           xFract="0.138169"
                           y3="0.67155"
                           yFract="0.14972844"
                           z3="5.33247"
                           zFract="0.24712679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43272"
                           xFract="0.147281"
                           y3="2.90859"
                           yFract="0.6484977"
                           z3="5.53171"
                           zFract="0.24894055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73404"
                           xFract="0.64491679"
                           y3="0.69314"
                           yFract="0.15454213"
                           z3="5.52428"
                           zFract="0.2485353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9831"
                           xFract="0.64038245"
                           y3="2.90824"
                           yFract="0.64841966"
                           z3="5.80342"
                           zFract="0.254393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33224"
                           xFract="0.29688201"
                           y3="1.38668"
                           yFract="0.30917344"
                           z3="7.43948"
                           zFract="0.34172282"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64887"
                           xFract="0.2993036"
                           y3="3.65677"
                           yFract="0.81531152"
                           z3="7.77763"
                           zFract="0.350076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.02524"
                           xFract="0.82343013"
                           y3="1.33344"
                           yFract="0.29730308"
                           z3="7.90914"
                           zFract="0.35618533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2386"
                           xFract="0.80307787"
                           y3="3.62882"
                           yFract="0.8090798"
                           z3="7.95118"
                           zFract="0.3508328"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.03177"
                           xFract="0.4007664"
                           y3="1.6690"
                           yFract="0.37211936"
                           z3="10.6452"
                           zFract="0.4903812"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47365"
                           xFract="0.96879109"
                           y3="4.28663"
                           yFract="0.95574477"
                           z3="9.0852"
                           zFract="0.39963901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35465"
                           xFract="0.46991026"
                           y3="-0.13225"
                           yFract="-0.02948639"
                           z3="8.4091"
                           zFract="0.38991212"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29039"
                           xFract="0.98348316"
                           y3="2.09461"
                           yFract="0.46701315"
                           z3="8.77582"
                           zFract="0.39212709"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.28265"
                           xFract="0.42195193"
                           y3="1.91496"
                           yFract="0.42695848"
                           z3="9.44659"
                           zFract="0.43273253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10335"
                           xFract="0.13864693"
                           y3="0.67226"
                           yFract="0.14988674"
                           z3="5.32593"
                           zFract="0.24680894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43416"
                           xFract="0.1474139"
                           y3="2.9099"
                           yFract="0.64878978"
                           z3="5.52854"
                           zFract="0.24878474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73666"
                           xFract="0.64586756"
                           y3="0.68914"
                           yFract="0.15365029"
                           z3="5.52255"
                           zFract="0.24845285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98327"
                           xFract="0.64067076"
                           y3="2.90594"
                           yFract="0.64790686"
                           z3="5.79909"
                           zFract="0.25419219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34243"
                           xFract="0.29865101"
                           y3="1.38849"
                           yFract="0.309577"
                           z3="7.44407"
                           zFract="0.34190681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65096"
                           xFract="0.29971655"
                           y3="3.65669"
                           yFract="0.81529368"
                           z3="7.76036"
                           zFract="0.34925583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.01855"
                           xFract="0.82214565"
                           y3="1.33336"
                           yFract="0.29728525"
                           z3="7.89008"
                           zFract="0.3553061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23562"
                           xFract="0.80244622"
                           y3="3.62932"
                           yFract="0.80919128"
                           z3="7.95809"
                           zFract="0.35116636"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.99698"
                           xFract="0.39644054"
                           y3="1.64739"
                           yFract="0.36730121"
                           z3="10.68399"
                           zFract="0.49234661"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48643"
                           xFract="0.97031559"
                           y3="4.29515"
                           yFract="0.95764439"
                           z3="9.07117"
                           zFract="0.39892639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35274"
                           xFract="0.4694566"
                           y3="-0.13149"
                           yFract="-0.02931694"
                           z3="8.41014"
                           zFract="0.3899654"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28852"
                           xFract="0.98413786"
                           y3="2.08546"
                           yFract="0.46497307"
                           z3="8.77721"
                           zFract="0.39221331"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.27797"
                           xFract="0.42138811"
                           y3="1.91189"
                           yFract="0.42627399"
                           z3="9.48688"
                           zFract="0.43465082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11199"
                           xFract="0.14008073"
                           y3="0.67439"
                           yFract="0.15036164"
                           z3="5.30633"
                           zFract="0.24585632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43848"
                           xFract="0.14781483"
                           y3="2.91381"
                           yFract="0.64966155"
                           z3="5.51902"
                           zFract="0.24831689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74449"
                           xFract="0.64871296"
                           y3="0.67715"
                           yFract="0.15097701"
                           z3="5.51735"
                           zFract="0.24820511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9838"
                           xFract="0.64153844"
                           y3="2.89905"
                           yFract="0.64637067"
                           z3="5.78612"
                           zFract="0.25359064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3730"
                           xFract="0.30396023"
                           y3="1.3939"
                           yFract="0.31078321"
                           z3="7.45786"
                           zFract="0.34245976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65724"
                           xFract="0.30095509"
                           y3="3.65647"
                           yFract="0.81524463"
                           z3="7.70854"
                           zFract="0.34679479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99849"
                           xFract="0.8182919"
                           y3="1.33314"
                           yFract="0.29723619"
                           z3="7.83288"
                           zFract="0.35266739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22671"
                           xFract="0.80055707"
                           y3="3.63082"
                           yFract="0.80952572"
                           z3="7.97883"
                           zFract="0.35216745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.89259"
                           xFract="0.3834613"
                           y3="1.58254"
                           yFract="0.35284229"
                           z3="10.80036"
                           zFract="0.49824293"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.52477"
                           xFract="0.97489018"
                           y3="4.3207"
                           yFract="0.963341"
                           z3="9.02909"
                           zFract="0.39678904"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34703"
                           xFract="0.46809724"
                           y3="-0.12919"
                           yFract="-0.02880413"
                           z3="8.41326"
                           zFract="0.39012514"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28291"
                           xFract="0.98610305"
                           y3="2.0580"
                           yFract="0.4588506"
                           z3="8.78141"
                           zFract="0.39247339"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.26395"
                           xFract="0.4196983"
                           y3="1.9027"
                           yFract="0.42422499"
                           z3="9.60774"
                           zFract="0.44040512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12927"
                           xFract="0.14294722"
                           y3="0.67866"
                           yFract="0.15131368"
                           z3="5.26712"
                           zFract="0.24395059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44711"
                           xFract="0.14861253"
                           y3="2.92165"
                           yFract="0.65140955"
                           z3="5.5000"
                           zFract="0.2473821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76016"
                           xFract="0.6544057"
                           y3="0.65317"
                           yFract="0.14563044"
                           z3="5.50696"
                           zFract="0.24771006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98485"
                           xFract="0.64327299"
                           y3="2.88526"
                           yFract="0.64329605"
                           z3="5.76017"
                           zFract="0.25238711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.43415"
                           xFract="0.3145795"
                           y3="1.40473"
                           yFract="0.31319786"
                           z3="7.48542"
                           zFract="0.34356466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6698"
                           xFract="0.30343217"
                           y3="3.65603"
                           yFract="0.81514653"
                           z3="7.60491"
                           zFract="0.34187317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95835"
                           xFract="0.81058165"
                           y3="1.33269"
                           yFract="0.29713586"
                           z3="7.71849"
                           zFract="0.34739052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20887"
                           xFract="0.796776"
                           y3="3.63381"
                           yFract="0.81019237"
                           z3="8.02029"
                           zFract="0.35416876"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68383"
                           xFract="0.35750781"
                           y3="1.45283"
                           yFract="0.32392221"
                           z3="11.03311"
                           zFract="0.51003601"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.60147"
                           xFract="0.98404213"
                           y3="4.37181"
                           yFract="0.97473646"
                           z3="8.94493"
                           zFract="0.39251425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33559"
                           xFract="0.46537578"
                           y3="-0.1246"
                           yFract="-0.02778075"
                           z3="8.41949"
                           zFract="0.39044423"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2717"
                           xFract="0.99003426"
                           y3="2.00309"
                           yFract="0.44660789"
                           z3="8.78979"
                           zFract="0.39299255"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.2359"
                           xFract="0.41631897"
                           y3="1.8843"
                           yFract="0.42012254"
                           z3="9.84947"
                           zFract="0.45191426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11745"
                           xFract="0.14098637"
                           y3="0.67574"
                           yFract="0.15066264"
                           z3="5.29394"
                           zFract="0.24525413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44121"
                           xFract="0.14806718"
                           y3="2.91629"
                           yFract="0.65021449"
                           z3="5.51301"
                           zFract="0.2480215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74944"
                           xFract="0.65051179"
                           y3="0.66957"
                           yFract="0.14928698"
                           z3="5.51407"
                           zFract="0.24804883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98413"
                           xFract="0.64208647"
                           y3="2.89469"
                           yFract="0.64539856"
                           z3="5.77792"
                           zFract="0.25321034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39232"
                           xFract="0.30731552"
                           y3="1.39732"
                           yFract="0.31154573"
                           z3="7.46657"
                           zFract="0.34280897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66121"
                           xFract="0.30173815"
                           y3="3.65633"
                           yFract="0.81521342"
                           z3="7.6758"
                           zFract="0.34523989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98581"
                           xFract="0.81585604"
                           y3="1.3330"
                           yFract="0.29720498"
                           z3="7.79674"
                           zFract="0.35100023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22107"
                           xFract="0.79936229"
                           y3="3.63176"
                           yFract="0.8097353"
                           z3="7.99193"
                           zFract="0.35279981"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.82664"
                           xFract="0.37526258"
                           y3="1.54156"
                           yFract="0.34370541"
                           z3="10.87389"
                           zFract="0.50196858"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5490"
                           xFract="0.977782"
                           y3="4.33684"
                           yFract="0.96693957"
                           z3="9.0025"
                           zFract="0.39543846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34342"
                           xFract="0.46723829"
                           y3="-0.12774"
                           yFract="-0.02848084"
                           z3="8.41523"
                           zFract="0.39022602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27937"
                           xFract="0.9873456"
                           y3="2.04065"
                           yFract="0.45498225"
                           z3="8.78406"
                           zFract="0.39263752"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.25509"
                           xFract="0.41863068"
                           y3="1.89689"
                           yFract="0.4229296"
                           z3="9.68411"
                           zFract="0.4440412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12206"
                           xFract="0.14179766"
                           y3="0.67646"
                           yFract="0.15082317"
                           z3="5.28794"
                           zFract="0.24495672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43932"
                           xFract="0.14757962"
                           y3="2.91739"
                           yFract="0.65045974"
                           z3="5.50918"
                           zFract="0.24784453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74882"
                           xFract="0.65092281"
                           y3="0.66479"
                           yFract="0.14822123"
                           z3="5.51312"
                           zFract="0.24801381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9893"
                           xFract="0.64325369"
                           y3="2.89318"
                           yFract="0.64506189"
                           z3="5.76518"
                           zFract="0.25259726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39781"
                           xFract="0.30839688"
                           y3="1.39714"
                           yFract="0.3115056"
                           z3="7.47739"
                           zFract="0.34330359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66036"
                           xFract="0.30184593"
                           y3="3.65388"
                           yFract="0.81466717"
                           z3="7.67322"
                           zFract="0.34512478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.97991"
                           xFract="0.81423894"
                           y3="1.33729"
                           yFract="0.29816148"
                           z3="7.78439"
                           zFract="0.35042779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22515"
                           xFract="0.80071416"
                           y3="3.62669"
                           yFract="0.8086049"
                           z3="8.00453"
                           zFract="0.35339059"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.80516"
                           xFract="0.37250926"
                           y3="1.52896"
                           yFract="0.34089612"
                           z3="10.89846"
                           zFract="0.50321007"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.55659"
                           xFract="0.97870294"
                           y3="4.34176"
                           yFract="0.96803653"
                           z3="8.98541"
                           zFract="0.39460255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33883"
                           xFract="0.46628316"
                           y3="-0.12713"
                           yFract="-0.02834484"
                           z3="8.41122"
                           zFract="0.39004918"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27483"
                           xFract="0.98686437"
                           y3="2.03708"
                           yFract="0.45418629"
                           z3="8.77748"
                           zFract="0.39234634"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.24825"
                           xFract="0.41785806"
                           y3="1.89194"
                           yFract="0.42182595"
                           z3="9.72775"
                           zFract="0.44612682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.13587"
                           xFract="0.14422653"
                           y3="0.67863"
                           yFract="0.15130699"
                           z3="5.26994"
                           zFract="0.24406456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43366"
                           xFract="0.14611999"
                           y3="2.92068"
                           yFract="0.65119328"
                           z3="5.49767"
                           zFract="0.24731268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74697"
                           xFract="0.65216"
                           y3="0.65043"
                           yFract="0.14501953"
                           z3="5.51027"
                           zFract="0.24790876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00483"
                           xFract="0.6467592"
                           y3="2.88865"
                           yFract="0.64405189"
                           z3="5.72694"
                           zFract="0.25075701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.41429"
                           xFract="0.31164403"
                           y3="1.39659"
                           yFract="0.31138297"
                           z3="7.50986"
                           zFract="0.3447879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65781"
                           xFract="0.30217035"
                           y3="3.64652"
                           yFract="0.81302618"
                           z3="7.66549"
                           zFract="0.34477997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9622"
                           xFract="0.80938571"
                           y3="1.35016"
                           yFract="0.30103096"
                           z3="7.74731"
                           zFract="0.34870909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23737"
                           xFract="0.80476923"
                           y3="3.61145"
                           yFract="0.805207"
                           z3="8.04234"
                           zFract="0.35516351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.74072"
                           xFract="0.36425039"
                           y3="1.49115"
                           yFract="0.33246602"
                           z3="10.97217"
                           zFract="0.50693456"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.57934"
                           xFract="0.98146523"
                           y3="4.35649"
                           yFract="0.97132072"
                           z3="8.93415"
                           zFract="0.39209542"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.32508"
                           xFract="0.46342164"
                           y3="-0.1253"
                           yFract="-0.02793682"
                           z3="8.3992"
                           zFract="0.38951906"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2612"
                           xFract="0.985421"
                           y3="2.02635"
                           yFract="0.45179393"
                           z3="8.75777"
                           zFract="0.39147427"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22775"
                           xFract="0.41554076"
                           y3="1.87712"
                           yFract="0.41852169"
                           z3="9.85866"
                           zFract="0.45238307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.1635"
                           xFract="0.14908731"
                           y3="0.68296"
                           yFract="0.1522724"
                           z3="5.23393"
                           zFract="0.24227974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42235"
                           xFract="0.14320154"
                           y3="2.92727"
                           yFract="0.65266258"
                           z3="5.47466"
                           zFract="0.24624939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74326"
                           xFract="0.65463246"
                           y3="0.62171"
                           yFract="0.13861614"
                           z3="5.50458"
                           zFract="0.24769915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03588"
                           xFract="0.65377051"
                           y3="2.87957"
                           yFract="0.64202742"
                           z3="5.65047"
                           zFract="0.24707705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.44724"
                           xFract="0.31813528"
                           y3="1.3955"
                           yFract="0.31113995"
                           z3="7.57481"
                           zFract="0.34775701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65271"
                           xFract="0.3028181"
                           y3="3.63181"
                           yFract="0.80974645"
                           z3="7.65002"
                           zFract="0.34408985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92679"
                           xFract="0.79968007"
                           y3="1.37591"
                           yFract="0.30677217"
                           z3="7.67316"
                           zFract="0.34527212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26181"
                           xFract="0.81287715"
                           y3="3.58099"
                           yFract="0.79841565"
                           z3="8.11796"
                           zFract="0.35870931"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61184"
                           xFract="0.34773267"
                           y3="1.41553"
                           yFract="0.31560583"
                           z3="11.11958"
                           zFract="0.51438306"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.62483"
                           xFract="0.98698566"
                           y3="4.38597"
                           yFract="0.97789357"
                           z3="8.83161"
                           zFract="0.3870802"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29759"
                           xFract="0.45770053"
                           y3="-0.12164"
                           yFract="-0.02712079"
                           z3="8.37517"
                           zFract="0.38845926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.23394"
                           xFract="0.98253202"
                           y3="2.00491"
                           yFract="0.44701368"
                           z3="8.71835"
                           zFract="0.3897301"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.18673"
                           xFract="0.4109034"
                           y3="1.84747"
                           yFract="0.41191094"
                           z3="10.12048"
                           zFract="0.46489566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.14483"
                           xFract="0.14580327"
                           y3="0.68003"
                           yFract="0.15161913"
                           z3="5.25826"
                           zFract="0.24348566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42999"
                           xFract="0.1451728"
                           y3="2.92282"
                           yFract="0.65167041"
                           z3="5.49021"
                           zFract="0.24696796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74577"
                           xFract="0.652962"
                           y3="0.64112"
                           yFract="0.14294378"
                           z3="5.50843"
                           zFract="0.24784101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01489"
                           xFract="0.64903173"
                           y3="2.8857"
                           yFract="0.64339416"
                           z3="5.70215"
                           zFract="0.24956407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.42497"
                           xFract="0.31374766"
                           y3="1.39624"
                           yFract="0.31130494"
                           z3="7.53092"
                           zFract="0.34575064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65616"
                           xFract="0.30238113"
                           y3="3.64175"
                           yFract="0.81196267"
                           z3="7.66047"
                           zFract="0.34455601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95072"
                           xFract="0.80623892"
                           y3="1.35851"
                           yFract="0.30289268"
                           z3="7.72327"
                           zFract="0.34759479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24529"
                           xFract="0.80739658"
                           y3="3.60158"
                           yFract="0.80300639"
                           z3="8.06685"
                           zFract="0.35631278"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69894"
                           xFract="0.35889635"
                           y3="1.46663"
                           yFract="0.32699905"
                           z3="11.01996"
                           zFract="0.50934934"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.59409"
                           xFract="0.98325508"
                           y3="4.36605"
                           yFract="0.97345222"
                           z3="8.90091"
                           zFract="0.39046964"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31617"
                           xFract="0.46156802"
                           y3="-0.12412"
                           yFract="-0.02767373"
                           z3="8.39141"
                           zFract="0.3891755"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25236"
                           xFract="0.98448385"
                           y3="2.0194"
                           yFract="0.45024436"
                           z3="8.74499"
                           zFract="0.39090882"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21445"
                           xFract="0.41403679"
                           y3="1.86751"
                           yFract="0.41637905"
                           z3="9.94354"
                           zFract="0.45643956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15415"
                           xFract="0.14779168"
                           y3="0.67835"
                           yFract="0.15124456"
                           z3="5.25635"
                           zFract="0.24337152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4278"
                           xFract="0.14513812"
                           y3="2.91932"
                           yFract="0.65089005"
                           z3="5.49042"
                           zFract="0.24699002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7397"
                           xFract="0.6523649"
                           y3="0.63593"
                           yFract="0.14178662"
                           z3="5.51125"
                           zFract="0.24800016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02331"
                           xFract="0.65068177"
                           y3="2.8855"
                           yFract="0.64334956"
                           z3="5.67607"
                           zFract="0.24831045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.4250"
                           xFract="0.31421881"
                           y3="1.39205"
                           yFract="0.31037074"
                           z3="7.54918"
                           zFract="0.3466185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6613"
                           xFract="0.30419004"
                           y3="3.63441"
                           yFract="0.81032615"
                           z3="7.66279"
                           zFract="0.34466282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94754"
                           xFract="0.8040937"
                           y3="1.37229"
                           yFract="0.30596506"
                           z3="7.70417"
                           zFract="0.3466804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25409"
                           xFract="0.81047171"
                           y3="3.58921"
                           yFract="0.80024838"
                           z3="8.09036"
                           zFract="0.35741653"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65153"
                           xFract="0.35303583"
                           y3="1.43687"
                           yFract="0.32036378"
                           z3="11.09306"
                           zFract="0.51298248"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5991"
                           xFract="0.98368279"
                           y3="4.37092"
                           yFract="0.97453803"
                           z3="8.87121"
                           zFract="0.38904671"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.3061"
                           xFract="0.4597467"
                           y3="-0.12525"
                           yFract="-0.02792567"
                           z3="8.38009"
                           zFract="0.38867271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.23955"
                           xFract="0.98216168"
                           y3="2.01801"
                           yFract="0.44993445"
                           z3="8.72671"
                           zFract="0.39008621"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21413"
                           xFract="0.41391162"
                           y3="1.86808"
                           yFract="0.41650614"
                           z3="10.00146"
                           zFract="0.45917043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15296"
                           xFract="0.14753829"
                           y3="0.67856"
                           yFract="0.15129138"
                           z3="5.25659"
                           zFract="0.24338592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42808"
                           xFract="0.14514339"
                           y3="2.91976"
                           yFract="0.65098816"
                           z3="5.49039"
                           zFract="0.24698706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74047"
                           xFract="0.65244046"
                           y3="0.63659"
                           yFract="0.14193377"
                           z3="5.51089"
                           zFract="0.24797986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02224"
                           xFract="0.65047268"
                           y3="2.88552"
                           yFract="0.64335402"
                           z3="5.6794"
                           zFract="0.24847051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.4250"
                           xFract="0.31415884"
                           y3="1.39259"
                           yFract="0.31049114"
                           z3="7.54685"
                           zFract="0.34650774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66065"
                           xFract="0.30395997"
                           y3="3.63535"
                           yFract="0.81053573"
                           z3="7.6625"
                           zFract="0.34464945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94795"
                           xFract="0.80436843"
                           y3="1.37053"
                           yFract="0.30557265"
                           z3="7.70661"
                           zFract="0.3467972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25297"
                           xFract="0.81007971"
                           y3="3.59079"
                           yFract="0.80060065"
                           z3="8.08735"
                           zFract="0.3572752"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65759"
                           xFract="0.35378537"
                           y3="1.44067"
                           yFract="0.32121103"
                           z3="11.08371"
                           zFract="0.5125178"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.59846"
                           xFract="0.98362791"
                           y3="4.3703"
                           yFract="0.97439979"
                           z3="8.87501"
                           zFract="0.38922876"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30739"
                           xFract="0.45998055"
                           y3="-0.12511"
                           yFract="-0.02789446"
                           z3="8.38154"
                           zFract="0.38873712"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.24119"
                           xFract="0.98245875"
                           y3="2.01819"
                           yFract="0.44997458"
                           z3="8.72905"
                           zFract="0.3901915"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21417"
                           xFract="0.41392713"
                           y3="1.86801"
                           yFract="0.41649053"
                           z3="9.99405"
                           zFract="0.45882106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15551"
                           xFract="0.14846554"
                           y3="0.67465"
                           yFract="0.15041961"
                           z3="5.26502"
                           zFract="0.24378256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42968"
                           xFract="0.14613797"
                           y3="2.91359"
                           yFract="0.6496125"
                           z3="5.49824"
                           zFract="0.24736288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7350"
                           xFract="0.65114306"
                           y3="0.63875"
                           yFract="0.14241536"
                           z3="5.51637"
                           zFract="0.24825042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0223"
                           xFract="0.65023995"
                           y3="2.88772"
                           yFract="0.64384453"
                           z3="5.6709"
                           zFract="0.24806589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.41711"
                           xFract="0.31317434"
                           y3="1.38772"
                           yFract="0.30940532"
                           z3="7.55007"
                           zFract="0.34669046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66905"
                           xFract="0.30618145"
                           y3="3.62997"
                           yFract="0.80933621"
                           z3="7.66685"
                           zFract="0.3448393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95338"
                           xFract="0.80454415"
                           y3="1.3784"
                           yFract="0.30732734"
                           z3="7.7023"
                           zFract="0.34656517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25557"
                           xFract="0.81092666"
                           y3="3.58769"
                           yFract="0.79990948"
                           z3="8.09337"
                           zFract="0.35755672"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64774"
                           xFract="0.35248859"
                           y3="1.4352"
                           yFract="0.31999144"
                           z3="11.10391"
                           zFract="0.51350778"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.59176"
                           xFract="0.98248588"
                           y3="4.36892"
                           yFract="0.97409211"
                           z3="8.86776"
                           zFract="0.38890856"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30347"
                           xFract="0.45957476"
                           y3="-0.12828"
                           yFract="-0.02860124"
                           z3="8.37571"
                           zFract="0.38847885"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.23275"
                           xFract="0.98053163"
                           y3="2.02085"
                           yFract="0.45056765"
                           z3="8.71995"
                           zFract="0.38978235"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20981"
                           xFract="0.41341518"
                           y3="1.86503"
                           yFract="0.41582611"
                           z3="10.02615"
                           zFract="0.46035211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.16072"
                           xFract="0.15036017"
                           y3="0.66666"
                           yFract="0.14863816"
                           z3="5.28227"
                           zFract="0.2445942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43295"
                           xFract="0.14817176"
                           y3="2.90097"
                           yFract="0.64679875"
                           z3="5.51429"
                           zFract="0.24813127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72381"
                           xFract="0.6484877"
                           y3="0.64318"
                           yFract="0.14340308"
                           z3="5.5276"
                           zFract="0.2488048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02243"
                           xFract="0.64976419"
                           y3="2.89223"
                           yFract="0.64485008"
                           z3="5.65349"
                           zFract="0.24723711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.40098"
                           xFract="0.31116212"
                           y3="1.37776"
                           yFract="0.30718465"
                           z3="7.55667"
                           zFract="0.34706483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68623"
                           xFract="0.31072453"
                           y3="3.61897"
                           yFract="0.80688365"
                           z3="7.67574"
                           zFract="0.34522726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9645"
                           xFract="0.80490698"
                           y3="1.39449"
                           yFract="0.31091476"
                           z3="7.69348"
                           zFract="0.34609035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2609"
                           xFract="0.81266346"
                           y3="3.58133"
                           yFract="0.79849146"
                           z3="8.10569"
                           zFract="0.35813285"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62757"
                           xFract="0.34983193"
                           y3="1.42401"
                           yFract="0.31749652"
                           z3="11.14523"
                           zFract="0.51553289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.57806"
                           xFract="0.98015268"
                           y3="4.36608"
                           yFract="0.9734589"
                           z3="8.85294"
                           zFract="0.38825408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29546"
                           xFract="0.45874699"
                           y3="-0.13477"
                           yFract="-0.03004825"
                           z3="8.36378"
                           zFract="0.3879503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.21548"
                           xFract="0.97658866"
                           y3="2.02629"
                           yFract="0.45178055"
                           z3="8.70135"
                           zFract="0.38894612"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20089"
                           xFract="0.41236705"
                           y3="1.85894"
                           yFract="0.41446829"
                           z3="10.09182"
                           zFract="0.46348434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15657"
                           xFract="0.1501798"
                           y3="0.66106"
                           yFract="0.14738959"
                           z3="5.29162"
                           zFract="0.24505638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43507"
                           xFract="0.14909806"
                           y3="2.89632"
                           yFract="0.64576199"
                           z3="5.52537"
                           zFract="0.24865533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72271"
                           xFract="0.64793852"
                           y3="0.64621"
                           yFract="0.14407864"
                           z3="5.53445"
                           zFract="0.24912588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02043"
                           xFract="0.64918206"
                           y3="2.89399"
                           yFract="0.64524249"
                           z3="5.65215"
                           zFract="0.24717676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39574"
                           xFract="0.31070106"
                           y3="1.37279"
                           yFract="0.30607654"
                           z3="7.55485"
                           zFract="0.34700244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68877"
                           xFract="0.31208187"
                           y3="3.61117"
                           yFract="0.80514457"
                           z3="7.68077"
                           zFract="0.34547012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96607"
                           xFract="0.8054404"
                           y3="1.39242"
                           yFract="0.31045323"
                           z3="7.69087"
                           zFract="0.34596622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26298"
                           xFract="0.81206269"
                           y3="3.59036"
                           yFract="0.80050478"
                           z3="8.10159"
                           zFract="0.35791845"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61639"
                           xFract="0.34839686"
                           y3="1.41747"
                           yFract="0.31603837"
                           z3="11.17428"
                           zFract="0.51694577"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.56706"
                           xFract="0.97833371"
                           y3="4.36331"
                           yFract="0.97284131"
                           z3="8.85135"
                           zFract="0.38821548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29463"
                           xFract="0.45920292"
                           y3="-0.14032"
                           yFract="-0.03128567"
                           z3="8.36434"
                           zFract="0.38798837"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20653"
                           xFract="0.974674"
                           y3="2.02795"
                           yFract="0.45215067"
                           z3="8.70117"
                           zFract="0.38896068"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20269"
                           xFract="0.41252846"
                           y3="1.86062"
                           yFract="0.41484286"
                           z3="10.11259"
                           zFract="0.46445564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15484"
                           xFract="0.15010523"
                           y3="0.65872"
                           yFract="0.14686787"
                           z3="5.29552"
                           zFract="0.24524916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43596"
                           xFract="0.14948447"
                           y3="2.89439"
                           yFract="0.64533167"
                           z3="5.52999"
                           zFract="0.24887382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72225"
                           xFract="0.64770965"
                           y3="0.64747"
                           yFract="0.14435957"
                           z3="5.53731"
                           zFract="0.24925996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01959"
                           xFract="0.64893859"
                           y3="2.89472"
                           yFract="0.64540525"
                           z3="5.65159"
                           zFract="0.24715156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39355"
                           xFract="0.31050868"
                           y3="1.37071"
                           yFract="0.30561278"
                           z3="7.55409"
                           zFract="0.3469764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68983"
                           xFract="0.31264775"
                           y3="3.60792"
                           yFract="0.80441995"
                           z3="7.68287"
                           zFract="0.3455715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96673"
                           xFract="0.80566462"
                           y3="1.39155"
                           yFract="0.31025926"
                           z3="7.68978"
                           zFract="0.34591438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26385"
                           xFract="0.81181329"
                           y3="3.59412"
                           yFract="0.80134311"
                           z3="8.09988"
                           zFract="0.35782903"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61173"
                           xFract="0.34779914"
                           y3="1.41474"
                           yFract="0.31542969"
                           z3="11.18639"
                           zFract="0.51753476"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.56247"
                           xFract="0.97757516"
                           y3="4.36215"
                           yFract="0.97258267"
                           z3="8.85068"
                           zFract="0.38819907"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29428"
                           xFract="0.45939181"
                           y3="-0.14263"
                           yFract="-0.03180071"
                           z3="8.36458"
                           zFract="0.38800456"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2028"
                           xFract="0.97387625"
                           y3="2.02864"
                           yFract="0.45230451"
                           z3="8.7011"
                           zFract="0.38896699"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20344"
                           xFract="0.4125946"
                           y3="1.86133"
                           yFract="0.41500116"
                           z3="10.12125"
                           zFract="0.4648606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.15031"
                           xFract="0.14964482"
                           y3="0.65498"
                           yFract="0.146034"
                           z3="5.30034"
                           zFract="0.24549574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43659"
                           xFract="0.14984505"
                           y3="2.89224"
                           yFract="0.64485231"
                           z3="5.53688"
                           zFract="0.24920045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72305"
                           xFract="0.64769217"
                           y3="0.64902"
                           yFract="0.14470516"
                           z3="5.54102"
                           zFract="0.24942998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01839"
                           xFract="0.6486133"
                           y3="2.89556"
                           yFract="0.64559254"
                           z3="5.65299"
                           zFract="0.24721963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39026"
                           xFract="0.31018249"
                           y3="1.36792"
                           yFract="0.30499072"
                           z3="7.55288"
                           zFract="0.3469335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68874"
                           xFract="0.31308341"
                           y3="3.6021"
                           yFract="0.80312232"
                           z3="7.68707"
                           zFract="0.34578239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9663"
                           xFract="0.80604018"
                           y3="1.38742"
                           yFract="0.30933843"
                           z3="7.6891"
                           zFract="0.34589045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26418"
                           xFract="0.8111041"
                           y3="3.60108"
                           yFract="0.80289491"
                           z3="8.09376"
                           zFract="0.3575279"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6094"
                           xFract="0.34743532"
                           y3="1.41396"
                           yFract="0.31525578"
                           z3="11.19885"
                           zFract="0.51813027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.55505"
                           xFract="0.97635834"
                           y3="4.36019"
                           yFract="0.97214567"
                           z3="8.85181"
                           zFract="0.38827703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29444"
                           xFract="0.45987921"
                           y3="-0.14674"
                           yFract="-0.03271707"
                           z3="8.36759"
                           zFract="0.38815288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.19711"
                           xFract="0.97261627"
                           y3="2.03008"
                           yFract="0.45262557"
                           z3="8.70337"
                           zFract="0.38908804"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20084"
                           xFract="0.41228409"
                           y3="1.8596"
                           yFract="0.41461544"
                           z3="10.14278"
                           zFract="0.46588612"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.1422"
                           xFract="0.14882326"
                           y3="0.64826"
                           yFract="0.14453571"
                           z3="5.30897"
                           zFract="0.24593726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43773"
                           xFract="0.15049304"
                           y3="2.88839"
                           yFract="0.64399392"
                           z3="5.54924"
                           zFract="0.24978636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72449"
                           xFract="0.64766181"
                           y3="0.6518"
                           yFract="0.14532499"
                           z3="5.54767"
                           zFract="0.24973473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01624"
                           xFract="0.64802883"
                           y3="2.89708"
                           yFract="0.64593144"
                           z3="5.65549"
                           zFract="0.24734117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38437"
                           xFract="0.3096002"
                           y3="1.36291"
                           yFract="0.3038737"
                           z3="7.55071"
                           zFract="0.34685655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6868"
                           xFract="0.31386784"
                           y3="3.59166"
                           yFract="0.80079463"
                           z3="7.69459"
                           zFract="0.34615999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96553"
                           xFract="0.8067154"
                           y3="1.3800"
                           yFract="0.30768408"
                           z3="7.68787"
                           zFract="0.34584707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26476"
                           xFract="0.80982906"
                           y3="3.61357"
                           yFract="0.80567967"
                           z3="8.08279"
                           zFract="0.35698814"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.60523"
                           xFract="0.34678573"
                           y3="1.41255"
                           yFract="0.31494141"
                           z3="11.22121"
                           zFract="0.51919892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.54174"
                           xFract="0.97417496"
                           y3="4.35668"
                           yFract="0.97136309"
                           z3="8.85384"
                           zFract="0.38841701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29473"
                           xFract="0.46075491"
                           y3="-0.15412"
                           yFract="-0.03436251"
                           z3="8.3730"
                           zFract="0.38841945"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1869"
                           xFract="0.97035473"
                           y3="2.03267"
                           yFract="0.45320304"
                           z3="8.70743"
                           zFract="0.3893046"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19618"
                           xFract="0.41172636"
                           y3="1.85651"
                           yFract="0.41392649"
                           z3="10.18138"
                           zFract="0.4677247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.13796"
                           xFract="0.14825454"
                           y3="0.6460"
                           yFract="0.14403182"
                           z3="5.30883"
                           zFract="0.24594667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43611"
                           xFract="0.15024537"
                           y3="2.8878"
                           yFract="0.64386237"
                           z3="5.55173"
                           zFract="0.24990943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72603"
                           xFract="0.6479562"
                           y3="0.65183"
                           yFract="0.14533167"
                           z3="5.54745"
                           zFract="0.24971986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01652"
                           xFract="0.64806408"
                           y3="2.89725"
                           yFract="0.64596934"
                           z3="5.65915"
                           zFract="0.24751265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37961"
                           xFract="0.308841"
                           y3="1.36146"
                           yFract="0.30355041"
                           z3="7.55236"
                           zFract="0.3469505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68246"
                           xFract="0.31354079"
                           y3="3.58705"
                           yFract="0.79976678"
                           z3="7.70018"
                           zFract="0.34644378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96426"
                           xFract="0.80699519"
                           y3="1.37527"
                           yFract="0.30662948"
                           z3="7.69007"
                           zFract="0.34596237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26153"
                           xFract="0.80916018"
                           y3="3.61397"
                           yFract="0.80576885"
                           z3="8.0740"
                           zFract="0.35658234"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.60163"
                           xFract="0.34630743"
                           y3="1.41059"
                           yFract="0.31450441"
                           z3="11.23772"
                           zFract="0.51999102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.53736"
                           xFract="0.97349477"
                           y3="4.35518"
                           yFract="0.97102865"
                           z3="8.85853"
                           zFract="0.38865329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29489"
                           xFract="0.46116013"
                           y3="-0.15749"
                           yFract="-0.03511389"
                           z3="8.37883"
                           zFract="0.3886995"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18311"
                           xFract="0.96929771"
                           y3="2.03559"
                           yFract="0.45385408"
                           z3="8.71036"
                           zFract="0.38944881"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19659"
                           xFract="0.41174898"
                           y3="1.85702"
                           yFract="0.4140402"
                           z3="10.19755"
                           zFract="0.46848508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12526"
                           xFract="0.14655227"
                           y3="0.63922"
                           yFract="0.14252016"
                           z3="5.30841"
                           zFract="0.24597484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43125"
                           xFract="0.14950015"
                           y3="2.88605"
                           yFract="0.64347219"
                           z3="5.55921"
                           zFract="0.25027905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73066"
                           xFract="0.64884465"
                           y3="0.65189"
                           yFract="0.14534505"
                           z3="5.54678"
                           zFract="0.24967481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01737"
                           xFract="0.64816955"
                           y3="2.89778"
                           yFract="0.64608751"
                           z3="5.6701"
                           zFract="0.2480256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36535"
                           xFract="0.30656502"
                           y3="1.35713"
                           yFract="0.30258499"
                           z3="7.55731"
                           zFract="0.34723227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66944"
                           xFract="0.31255963"
                           y3="3.57322"
                           yFract="0.79668325"
                           z3="7.71697"
                           zFract="0.34729609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96045"
                           xFract="0.80783347"
                           y3="1.36109"
                           yFract="0.30346791"
                           z3="7.69665"
                           zFract="0.34630729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25182"
                           xFract="0.80714968"
                           y3="3.61517"
                           yFract="0.8060364"
                           z3="8.04764"
                           zFract="0.3553655"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.59084"
                           xFract="0.34487112"
                           y3="1.40474"
                           yFract="0.31320009"
                           z3="11.28726"
                           zFract="0.52236771"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5242"
                           xFract="0.97145145"
                           y3="4.35067"
                           yFract="0.9700231"
                           z3="8.87261"
                           zFract="0.38936266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29536"
                           xFract="0.46237161"
                           y3="-0.16758"
                           yFract="-0.03736355"
                           z3="8.39632"
                           zFract="0.38953964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17172"
                           xFract="0.96612279"
                           y3="2.04435"
                           yFract="0.4558072"
                           z3="8.71913"
                           zFract="0.38988055"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19781"
                           xFract="0.41181491"
                           y3="1.85855"
                           yFract="0.41438133"
                           z3="10.24606"
                           zFract="0.47076623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09985"
                           xFract="0.14314578"
                           y3="0.62566"
                           yFract="0.13949683"
                           z3="5.30756"
                           zFract="0.24603073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42151"
                           xFract="0.14800806"
                           y3="2.88253"
                           yFract="0.64268738"
                           z3="5.57417"
                           zFract="0.25101839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73992"
                           xFract="0.65061933"
                           y3="0.65203"
                           yFract="0.14537627"
                           z3="5.54544"
                           zFract="0.24958468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01906"
                           xFract="0.64837855"
                           y3="2.89884"
                           yFract="0.64632384"
                           z3="5.6920"
                           zFract="0.24905153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33681"
                           xFract="0.30200921"
                           y3="1.34847"
                           yFract="0.30065416"
                           z3="7.56721"
                           zFract="0.34779587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6434"
                           xFract="0.31059733"
                           y3="3.54556"
                           yFract="0.7905162"
                           z3="7.75053"
                           zFract="0.34899976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95282"
                           xFract="0.8095081"
                           y3="1.33273"
                           yFract="0.29714478"
                           z3="7.70983"
                           zFract="0.3469981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2324"
                           xFract="0.80312979"
                           y3="3.61756"
                           yFract="0.80656928"
                           z3="7.99491"
                           zFract="0.35293134"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56927"
                           xFract="0.34200266"
                           y3="1.39302"
                           yFract="0.31058701"
                           z3="11.38633"
                           zFract="0.52712064"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.49787"
                           xFract="0.96736288"
                           y3="4.34165"
                           yFract="0.968012"
                           z3="8.90076"
                           zFract="0.39078096"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29631"
                           xFract="0.46479762"
                           y3="-0.18777"
                           yFract="-0.0418651"
                           z3="8.4313"
                           zFract="0.39121991"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14894"
                           xFract="0.95977183"
                           y3="2.06188"
                           yFract="0.45971568"
                           z3="8.73668"
                           zFract="0.39074448"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20027"
                           xFract="0.41195176"
                           y3="1.8616"
                           yFract="0.41506136"
                           z3="10.34308"
                           zFract="0.47532849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11777"
                           xFract="0.14554848"
                           y3="0.63522"
                           yFract="0.14162832"
                           z3="5.30816"
                           zFract="0.24599134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42838"
                           xFract="0.1490608"
                           y3="2.88501"
                           yFract="0.64324031"
                           z3="5.56362"
                           zFract="0.250497"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73339"
                           xFract="0.649368"
                           y3="0.65193"
                           yFract="0.14535397"
                           z3="5.54638"
                           zFract="0.24964801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01787"
                           xFract="0.64823178"
                           y3="2.89809"
                           yFract="0.64615662"
                           z3="5.67656"
                           zFract="0.24832823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35693"
                           xFract="0.3052204"
                           y3="1.35458"
                           yFract="0.30201645"
                           z3="7.56023"
                           zFract="0.3473985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66176"
                           xFract="0.31198113"
                           y3="3.56506"
                           yFract="0.79486391"
                           z3="7.72686"
                           zFract="0.34779819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9582"
                           xFract="0.80832696"
                           y3="1.35273"
                           yFract="0.30160397"
                           z3="7.70054"
                           zFract="0.34651115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24609"
                           xFract="0.80596416"
                           y3="3.61587"
                           yFract="0.80619248"
                           z3="8.03209"
                           zFract="0.35464768"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58448"
                           xFract="0.34402582"
                           y3="1.40128"
                           yFract="0.31242865"
                           z3="11.31646"
                           zFract="0.52376861"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51644"
                           xFract="0.97024664"
                           y3="4.34801"
                           yFract="0.96943003"
                           z3="8.88091"
                           zFract="0.38978084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29564"
                           xFract="0.46308767"
                           y3="-0.17354"
                           yFract="-0.03869239"
                           z3="8.40663"
                           zFract="0.3900349"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1650"
                           xFract="0.96424943"
                           y3="2.04952"
                           yFract="0.4569599"
                           z3="8.7243"
                           zFract="0.39013507"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19854"
                           xFract="0.41185609"
                           y3="1.85945"
                           yFract="0.414582"
                           z3="10.27466"
                           zFract="0.4721111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11581"
                           xFract="0.14533948"
                           y3="0.63369"
                           yFract="0.14128719"
                           z3="5.30626"
                           zFract="0.24590997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42607"
                           xFract="0.14873193"
                           y3="2.88395"
                           yFract="0.64300398"
                           z3="5.56277"
                           zFract="0.25046536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73286"
                           xFract="0.64925554"
                           y3="0.65202"
                           yFract="0.14537404"
                           z3="5.54412"
                           zFract="0.24954283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01804"
                           xFract="0.6482802"
                           y3="2.89795"
                           yFract="0.64612541"
                           z3="5.6809"
                           zFract="0.2485326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35101"
                           xFract="0.30439242"
                           y3="1.35173"
                           yFract="0.30138101"
                           z3="7.56407"
                           zFract="0.3476014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65662"
                           xFract="0.31129395"
                           y3="3.5623"
                           yFract="0.79424854"
                           z3="7.73412"
                           zFract="0.34815994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9559"
                           xFract="0.80831434"
                           y3="1.34884"
                           yFract="0.30073666"
                           z3="7.70518"
                           zFract="0.34674306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24042"
                           xFract="0.80528225"
                           y3="3.61214"
                           yFract="0.80536084"
                           z3="8.02425"
                           zFract="0.35430062"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58406"
                           xFract="0.34388576"
                           y3="1.40181"
                           yFract="0.31254682"
                           z3="11.32954"
                           zFract="0.52438566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51217"
                           xFract="0.969701"
                           y3="4.34549"
                           yFract="0.96886817"
                           z3="8.88709"
                           zFract="0.39008875"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29508"
                           xFract="0.46330926"
                           y3="-0.17651"
                           yFract="-0.03935458"
                           z3="8.41282"
                           zFract="0.39033333"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16184"
                           xFract="0.96323646"
                           y3="2.05314"
                           yFract="0.45776702"
                           z3="8.72668"
                           zFract="0.39025035"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19607"
                           xFract="0.41156182"
                           y3="1.8578"
                           yFract="0.41421411"
                           z3="10.29838"
                           zFract="0.47323937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11334"
                           xFract="0.14507742"
                           y3="0.63175"
                           yFract="0.14085465"
                           z3="5.30385"
                           zFract="0.24580671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42315"
                           xFract="0.14831735"
                           y3="2.8826"
                           yFract="0.64270298"
                           z3="5.56168"
                           zFract="0.25042465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73219"
                           xFract="0.64911379"
                           y3="0.65213"
                           yFract="0.14539856"
                           z3="5.54125"
                           zFract="0.24940926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01826"
                           xFract="0.64834272"
                           y3="2.89777"
                           yFract="0.64608528"
                           z3="5.68641"
                           zFract="0.24879206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34349"
                           xFract="0.30333952"
                           y3="1.34812"
                           yFract="0.30057613"
                           z3="7.56895"
                           zFract="0.34785921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65008"
                           xFract="0.3104183"
                           y3="3.5588"
                           yFract="0.79346818"
                           z3="7.74333"
                           zFract="0.3486189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95298"
                           xFract="0.80829846"
                           y3="1.3439"
                           yFract="0.29963524"
                           z3="7.71107"
                           zFract="0.34703745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23322"
                           xFract="0.80441672"
                           y3="3.6074"
                           yFract="0.80430401"
                           z3="8.0143"
                           zFract="0.35386018"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58351"
                           xFract="0.34370502"
                           y3="1.40248"
                           yFract="0.3126962"
                           z3="11.34613"
                           zFract="0.52516834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50675"
                           xFract="0.96900967"
                           y3="4.34228"
                           yFract="0.96815247"
                           z3="8.89493"
                           zFract="0.3904794"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29437"
                           xFract="0.4635907"
                           y3="-0.18028"
                           yFract="-0.04019513"
                           z3="8.42068"
                           zFract="0.39071227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15782"
                           xFract="0.9619495"
                           y3="2.05773"
                           yFract="0.4587904"
                           z3="8.7297"
                           zFract="0.39039668"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19295"
                           xFract="0.41119186"
                           y3="1.8557"
                           yFract="0.4137459"
                           z3="10.32848"
                           zFract="0.47467108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.1147"
                           xFract="0.14539699"
                           y3="0.63124"
                           yFract="0.14074094"
                           z3="5.3012"
                           zFract="0.24567869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42094"
                           xFract="0.14809667"
                           y3="2.88074"
                           yFract="0.64228828"
                           z3="5.55724"
                           zFract="0.25022478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72856"
                           xFract="0.64835314"
                           y3="0.65266"
                           yFract="0.14551673"
                           z3="5.53765"
                           zFract="0.24924911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01725"
                           xFract="0.64823742"
                           y3="2.89696"
                           yFract="0.64590468"
                           z3="5.69064"
                           zFract="0.24899577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33763"
                           xFract="0.30272416"
                           y3="1.34346"
                           yFract="0.29953714"
                           z3="7.57437"
                           zFract="0.34813946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64456"
                           xFract="0.30933557"
                           y3="3.55894"
                           yFract="0.79349939"
                           z3="7.75122"
                           zFract="0.3490066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94883"
                           xFract="0.80778713"
                           y3="1.34128"
                           yFract="0.29905108"
                           z3="7.71778"
                           zFract="0.34737017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22619"
                           xFract="0.80380839"
                           y3="3.60064"
                           yFract="0.8027968"
                           z3="8.01008"
                           zFract="0.35369278"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57987"
                           xFract="0.34321898"
                           y3="1.40052"
                           yFract="0.3122592"
                           z3="11.36599"
                           zFract="0.5261185"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50213"
                           xFract="0.96856851"
                           y3="4.33821"
                           yFract="0.96724502"
                           z3="8.90142"
                           zFract="0.39080553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29273"
                           xFract="0.46350799"
                           y3="-0.18239"
                           yFract="-0.04066558"
                           z3="8.42601"
                           zFract="0.39097183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15568"
                           xFract="0.96117039"
                           y3="2.06102"
                           yFract="0.45952394"
                           z3="8.73123"
                           zFract="0.3904695"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19432"
                           xFract="0.411329"
                           y3="1.85685"
                           yFract="0.4140023"
                           z3="10.3475"
                           zFract="0.47556199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11713"
                           xFract="0.14596673"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.29649"
                           zFract="0.2454511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4170"
                           xFract="0.14770257"
                           y3="2.87743"
                           yFract="0.64155028"
                           z3="5.54934"
                           zFract="0.2498692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72212"
                           xFract="0.64700371"
                           y3="0.6536"
                           yFract="0.14572631"
                           z3="5.53126"
                           zFract="0.24896484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01546"
                           xFract="0.6480524"
                           y3="2.89551"
                           yFract="0.64558139"
                           z3="5.69814"
                           zFract="0.24935698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32721"
                           xFract="0.30162816"
                           y3="1.33519"
                           yFract="0.29769326"
                           z3="7.5840"
                           zFract="0.34863739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63474"
                           xFract="0.3074071"
                           y3="3.55921"
                           yFract="0.79355959"
                           z3="7.76524"
                           zFract="0.34969553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94146"
                           xFract="0.80687985"
                           y3="1.33662"
                           yFract="0.29801209"
                           z3="7.72969"
                           zFract="0.34796077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21372"
                           xFract="0.80273033"
                           y3="3.58864"
                           yFract="0.80012129"
                           z3="8.00257"
                           zFract="0.35339471"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57339"
                           xFract="0.3423516"
                           y3="1.39705"
                           yFract="0.31148553"
                           z3="11.40126"
                           zFract="0.52780596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.49392"
                           xFract="0.96778537"
                           y3="4.33097"
                           yFract="0.9656308"
                           z3="8.91294"
                           zFract="0.39138448"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28981"
                           xFract="0.46336217"
                           y3="-0.18616"
                           yFract="-0.04150614"
                           z3="8.43549"
                           zFract="0.39143353"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15187"
                           xFract="0.95978631"
                           y3="2.06685"
                           yFract="0.46082379"
                           z3="8.73396"
                           zFract="0.39059947"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19675"
                           xFract="0.41157111"
                           y3="1.8589"
                           yFract="0.41445937"
                           z3="10.38128"
                           zFract="0.47714427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11753"
                           xFract="0.14606072"
                           y3="0.63019"
                           yFract="0.14050683"
                           z3="5.29571"
                           zFract="0.24541342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41635"
                           xFract="0.14763799"
                           y3="2.87688"
                           yFract="0.64142765"
                           z3="5.54803"
                           zFract="0.24981023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72104"
                           xFract="0.64677714"
                           y3="0.65376"
                           yFract="0.14576199"
                           z3="5.5302"
                           zFract="0.24891771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01516"
                           xFract="0.64802106"
                           y3="2.89527"
                           yFract="0.64552788"
                           z3="5.69939"
                           zFract="0.24941718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32548"
                           xFract="0.30144696"
                           y3="1.33381"
                           yFract="0.29738558"
                           z3="7.58561"
                           zFract="0.34872059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6331"
                           xFract="0.30708559"
                           y3="3.55925"
                           yFract="0.79356851"
                           z3="7.76757"
                           zFract="0.34981005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94024"
                           xFract="0.8067295"
                           y3="1.33585"
                           yFract="0.29784041"
                           z3="7.73168"
                           zFract="0.34805941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21164"
                           xFract="0.80255033"
                           y3="3.58664"
                           yFract="0.79967537"
                           z3="8.00132"
                           zFract="0.35334511"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57231"
                           xFract="0.34220722"
                           y3="1.39647"
                           yFract="0.31135622"
                           z3="11.40714"
                           zFract="0.52808729"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.49255"
                           xFract="0.96765379"
                           y3="4.32977"
                           yFract="0.96536325"
                           z3="8.91486"
                           zFract="0.39148096"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28933"
                           xFract="0.46333934"
                           y3="-0.18679"
                           yFract="-0.0416466"
                           z3="8.43707"
                           zFract="0.39151047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15124"
                           xFract="0.95955678"
                           y3="2.06782"
                           yFract="0.46104006"
                           z3="8.73441"
                           zFract="0.39062089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19715"
                           xFract="0.41161068"
                           y3="1.85924"
                           yFract="0.41453517"
                           z3="10.38691"
                           zFract="0.477408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11978"
                           xFract="0.14644352"
                           y3="0.63066"
                           yFract="0.14061162"
                           z3="5.29697"
                           zFract="0.24546556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41634"
                           xFract="0.14777044"
                           y3="2.87567"
                           yFract="0.64115787"
                           z3="5.5449"
                           zFract="0.2496647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71683"
                           xFract="0.64591547"
                           y3="0.65419"
                           yFract="0.14585786"
                           z3="5.53012"
                           zFract="0.24892537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01154"
                           xFract="0.64755999"
                           y3="2.89312"
                           yFract="0.64504852"
                           z3="5.70083"
                           zFract="0.24949911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32504"
                           xFract="0.30172507"
                           y3="1.33054"
                           yFract="0.2966565"
                           z3="7.58764"
                           zFract="0.34882304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6288"
                           xFract="0.3060155"
                           y3="3.5614"
                           yFract="0.79404787"
                           z3="7.77014"
                           zFract="0.34994004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93372"
                           xFract="0.80564448"
                           y3="1.33427"
                           yFract="0.29748814"
                           z3="7.73545"
                           zFract="0.34825861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2098"
                           xFract="0.80236341"
                           y3="3.58512"
                           yFract="0.79933647"
                           z3="8.00487"
                           zFract="0.35352034"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57195"
                           xFract="0.34212096"
                           y3="1.39662"
                           yFract="0.31138966"
                           z3="11.41612"
                           zFract="0.52851148"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4879"
                           xFract="0.96724126"
                           y3="4.32539"
                           yFract="0.96438668"
                           z3="8.91693"
                           zFract="0.39159929"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28681"
                           xFract="0.46288658"
                           y3="-0.1871"
                           yFract="-0.04171572"
                           z3="8.43863"
                           zFract="0.39159181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15088"
                           xFract="0.95965378"
                           y3="2.06632"
                           yFract="0.46070562"
                           z3="8.73566"
                           zFract="0.39068337"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19693"
                           xFract="0.41158481"
                           y3="1.85909"
                           yFract="0.41450173"
                           z3="10.40095"
                           zFract="0.47807087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12535"
                           xFract="0.14739042"
                           y3="0.63183"
                           yFract="0.14087249"
                           z3="5.3001"
                           zFract="0.24559511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41631"
                           xFract="0.14809671"
                           y3="2.87268"
                           yFract="0.64049122"
                           z3="5.53715"
                           zFract="0.24930437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70639"
                           xFract="0.64377717"
                           y3="0.65527"
                           yFract="0.14609866"
                           z3="5.52994"
                           zFract="0.2489452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00257"
                           xFract="0.64641779"
                           y3="2.88779"
                           yFract="0.64386014"
                           z3="5.70439"
                           zFract="0.24970175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32396"
                           xFract="0.30241366"
                           y3="1.32246"
                           yFract="0.29485499"
                           z3="7.59266"
                           zFract="0.34907634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61814"
                           xFract="0.30336376"
                           y3="3.56672"
                           yFract="0.79523402"
                           z3="7.77648"
                           zFract="0.35026084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9176"
                           xFract="0.80296337"
                           y3="1.33035"
                           yFract="0.29661414"
                           z3="7.74478"
                           zFract="0.34875158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20523"
                           xFract="0.8018975"
                           y3="3.58136"
                           yFract="0.79849814"
                           z3="8.01365"
                           zFract="0.35395378"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57105"
                           xFract="0.34190587"
                           y3="1.39699"
                           yFract="0.31147216"
                           z3="11.43836"
                           zFract="0.52956207"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47637"
                           xFract="0.96621609"
                           y3="4.31455"
                           yFract="0.9619698"
                           z3="8.92206"
                           zFract="0.39189255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28057"
                           xFract="0.46176906"
                           y3="-0.1879"
                           yFract="-0.04189409"
                           z3="8.44248"
                           zFract="0.39179268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14999"
                           xFract="0.95989375"
                           y3="2.06261"
                           yFract="0.45987844"
                           z3="8.73875"
                           zFract="0.39083783"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19638"
                           xFract="0.41151957"
                           y3="1.85872"
                           yFract="0.41441924"
                           z3="10.43571"
                           zFract="0.47971199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12616"
                           xFract="0.14749703"
                           y3="0.63228"
                           yFract="0.14097282"
                           z3="5.30184"
                           zFract="0.24567406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41613"
                           xFract="0.14809412"
                           y3="2.87239"
                           yFract="0.64042657"
                           z3="5.53577"
                           zFract="0.24924031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70389"
                           xFract="0.6433316"
                           y3="0.65493"
                           yFract="0.14602285"
                           z3="5.53061"
                           zFract="0.24898457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99975"
                           xFract="0.64607029"
                           y3="2.88601"
                           yFract="0.64346327"
                           z3="5.70531"
                           zFract="0.24975624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32377"
                           xFract="0.30253019"
                           y3="1.32108"
                           yFract="0.2945473"
                           z3="7.59342"
                           zFract="0.34911503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61532"
                           xFract="0.30268863"
                           y3="3.56789"
                           yFract="0.79549488"
                           z3="7.77719"
                           zFract="0.3503005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91299"
                           xFract="0.80213988"
                           y3="1.32974"
                           yFract="0.29647813"
                           z3="7.74703"
                           zFract="0.34887199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20411"
                           xFract="0.80178981"
                           y3="3.58038"
                           yFract="0.79827964"
                           z3="8.01715"
                           zFract="0.35412368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.5691"
                           xFract="0.34166327"
                           y3="1.39578"
                           yFract="0.31120238"
                           z3="11.44749"
                           zFract="0.53000019"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47273"
                           xFract="0.96586333"
                           y3="4.31139"
                           yFract="0.96126525"
                           z3="8.92342"
                           zFract="0.39197245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2783"
                           xFract="0.46134686"
                           y3="-0.18805"
                           yFract="-0.04192753"
                           z3="8.44334"
                           zFract="0.39184002"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14974"
                           xFract="0.96009864"
                           y3="2.06033"
                           yFract="0.45937009"
                           z3="8.73954"
                           zFract="0.3908796"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.19816"
                           xFract="0.41171599"
                           y3="1.86005"
                           yFract="0.41471577"
                           z3="10.44269"
                           zFract="0.48003374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12796"
                           xFract="0.14773396"
                           y3="0.63328"
                           yFract="0.14119578"
                           z3="5.30572"
                           zFract="0.24585014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41573"
                           xFract="0.1480912"
                           y3="2.87172"
                           yFract="0.64027718"
                           z3="5.5327"
                           zFract="0.24909783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69832"
                           xFract="0.64233917"
                           y3="0.65417"
                           yFract="0.1458534"
                           z3="5.5321"
                           zFract="0.24907217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99349"
                           xFract="0.64530097"
                           y3="2.88204"
                           yFract="0.64257812"
                           z3="5.70736"
                           zFract="0.24987759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32333"
                           xFract="0.30278609"
                           y3="1.31801"
                           yFract="0.29386282"
                           z3="7.59513"
                           zFract="0.34920205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60904"
                           xFract="0.30118687"
                           y3="3.57048"
                           yFract="0.79607235"
                           z3="7.77876"
                           zFract="0.35038832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90275"
                           xFract="0.80031234"
                           y3="1.32837"
                           yFract="0.29617268"
                           z3="7.75205"
                           zFract="0.34914051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2016"
                           xFract="0.80154889"
                           y3="3.57818"
                           yFract="0.79778913"
                           z3="8.02494"
                           zFract="0.35450189"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56476"
                           xFract="0.34112408"
                           y3="1.39308"
                           yFract="0.31060039"
                           z3="11.4678"
                           zFract="0.53097483"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.46462"
                           xFract="0.96507509"
                           y3="4.30437"
                           yFract="0.95970007"
                           z3="8.92642"
                           zFract="0.39214902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27325"
                           xFract="0.46040942"
                           y3="-0.1884"
                           yFract="-0.04200557"
                           z3="8.44528"
                           zFract="0.39194665"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14917"
                           xFract="0.96055375"
                           y3="2.05524"
                           yFract="0.45823523"
                           z3="8.7413"
                           zFract="0.39097273"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20213"
                           xFract="0.41215476"
                           y3="1.86301"
                           yFract="0.41537573"
                           z3="10.45824"
                           zFract="0.48075052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.1268"
                           xFract="0.14746528"
                           y3="0.63368"
                           yFract="0.14128496"
                           z3="5.3078"
                           zFract="0.24595089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41483"
                           xFract="0.14782503"
                           y3="2.87255"
                           yFract="0.64046224"
                           z3="5.53338"
                           zFract="0.2491311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69775"
                           xFract="0.64241"
                           y3="0.65254"
                           yFract="0.14548998"
                           z3="5.53347"
                           zFract="0.24914113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99165"
                           xFract="0.6450974"
                           y3="2.88067"
                           yFract="0.64227267"
                           z3="5.70795"
                           zFract="0.249913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32262"
                           xFract="0.30256331"
                           y3="1.31878"
                           yFract="0.2940345"
                           z3="7.59482"
                           zFract="0.3491882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6076"
                           xFract="0.30091736"
                           y3="3.5704"
                           yFract="0.79605451"
                           z3="7.77769"
                           zFract="0.35034216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90027"
                           xFract="0.79978846"
                           y3="1.32877"
                           yFract="0.29626186"
                           z3="7.75322"
                           zFract="0.34920217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20025"
                           xFract="0.80143005"
                           y3="3.5769"
                           yFract="0.79750375"
                           z3="8.02822"
                           zFract="0.35466257"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56444"
                           xFract="0.34108332"
                           y3="1.39289"
                           yFract="0.31055802"
                           z3="11.47266"
                           zFract="0.53120522"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.46178"
                           xFract="0.96474149"
                           y3="4.30243"
                           yFract="0.95926753"
                           z3="8.92768"
                           zFract="0.39221987"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27087"
                           xFract="0.45996929"
                           y3="-0.18858"
                           yFract="-0.0420457"
                           z3="8.44576"
                           zFract="0.39197645"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14872"
                           xFract="0.96083881"
                           y3="2.05189"
                           yFract="0.45748832"
                           z3="8.74165"
                           zFract="0.39099613"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20266"
                           xFract="0.41221058"
                           y3="1.86343"
                           yFract="0.41546937"
                           z3="10.46502"
                           zFract="0.48106796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.12334"
                           xFract="0.1466642"
                           y3="0.63487"
                           yFract="0.14155028"
                           z3="5.31404"
                           zFract="0.2462531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41213"
                           xFract="0.14702538"
                           y3="2.87505"
                           yFract="0.64101964"
                           z3="5.5354"
                           zFract="0.24922996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69605"
                           xFract="0.64262666"
                           y3="0.64763"
                           yFract="0.14439524"
                           z3="5.53755"
                           zFract="0.2493466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98612"
                           xFract="0.64448587"
                           y3="2.87655"
                           yFract="0.64135408"
                           z3="5.70974"
                           zFract="0.25002024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32049"
                           xFract="0.30189719"
                           y3="1.32107"
                           yFract="0.29454507"
                           z3="7.5939"
                           zFract="0.34914714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60328"
                           xFract="0.30010883"
                           y3="3.57016"
                           yFract="0.796001"
                           z3="7.77446"
                           zFract="0.35020274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89286"
                           xFract="0.79822595"
                           y3="1.32994"
                           yFract="0.29652272"
                           z3="7.75673"
                           zFract="0.34938709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19618"
                           xFract="0.80106857"
                           y3="3.57307"
                           yFract="0.79664981"
                           z3="8.03809"
                           zFract="0.35514608"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56346"
                           xFract="0.34095716"
                           y3="1.39232"
                           yFract="0.31043094"
                           z3="11.48722"
                           zFract="0.5318955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45328"
                           xFract="0.96374347"
                           y3="4.29662"
                           yFract="0.95797214"
                           z3="8.93145"
                           zFract="0.39243185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26372"
                           xFract="0.45864585"
                           y3="-0.18911"
                           yFract="-0.04216387"
                           z3="8.44719"
                           zFract="0.39206539"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14737"
                           xFract="0.96169288"
                           y3="2.04185"
                           yFract="0.4552498"
                           z3="8.74271"
                           zFract="0.39106677"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20424"
                           xFract="0.41237499"
                           y3="1.8647"
                           yFract="0.41575253"
                           z3="10.48535"
                           zFract="0.48201983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11641"
                           xFract="0.1450601"
                           y3="0.63725"
                           yFract="0.14208093"
                           z3="5.32652"
                           zFract="0.24685754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40674"
                           xFract="0.14542803"
                           y3="2.88005"
                           yFract="0.64213444"
                           z3="5.53944"
                           zFract="0.24942765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69265"
                           xFract="0.64305886"
                           y3="0.63782"
                           yFract="0.14220801"
                           z3="5.54573"
                           zFract="0.24975848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97508"
                           xFract="0.64326778"
                           y3="2.8683"
                           yFract="0.63951466"
                           z3="5.71332"
                           zFract="0.25023467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31622"
                           xFract="0.30056078"
                           y3="1.32567"
                           yFract="0.29557069"
                           z3="7.59206"
                           zFract="0.34906502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59464"
                           xFract="0.29849178"
                           y3="3.56968"
                           yFract="0.79589398"
                           z3="7.7680"
                           zFract="0.34992388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87803"
                           xFract="0.79509677"
                           y3="1.3323"
                           yFract="0.29704891"
                           z3="7.76374"
                           zFract="0.34975646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18806"
                           xFract="0.80034948"
                           y3="3.56541"
                           yFract="0.79494194"
                           z3="8.05782"
                           zFract="0.35611256"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.5615"
                           xFract="0.34070263"
                           y3="1.3912"
                           yFract="0.31018122"
                           z3="11.51634"
                           zFract="0.53327602"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43627"
                           xFract="0.96174548"
                           y3="4.2850"
                           yFract="0.95538135"
                           z3="8.93898"
                           zFract="0.39285538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24944"
                           xFract="0.45600395"
                           y3="-0.19018"
                           yFract="-0.04240243"
                           z3="8.45007"
                           zFract="0.39224417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14468"
                           xFract="0.96340296"
                           y3="2.02177"
                           yFract="0.45077278"
                           z3="8.74484"
                           zFract="0.3912085"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.20742"
                           xFract="0.4127099"
                           y3="1.86722"
                           yFract="0.41631439"
                           z3="10.5260"
                           zFract="0.48392308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11197"
                           xFract="0.14412064"
                           y3="0.63798"
                           yFract="0.14224369"
                           z3="5.32761"
                           zFract="0.24692053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40243"
                           xFract="0.14443596"
                           y3="2.88148"
                           yFract="0.64245327"
                           z3="5.54297"
                           zFract="0.24960414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69226"
                           xFract="0.64353766"
                           y3="0.63283"
                           yFract="0.14109544"
                           z3="5.54834"
                           zFract="0.249891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97365"
                           xFract="0.64305907"
                           y3="2.86769"
                           yFract="0.63937866"
                           z3="5.71311"
                           zFract="0.25022991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31279"
                           xFract="0.29980548"
                           y3="1.3265"
                           yFract="0.29575574"
                           z3="7.59041"
                           zFract="0.34899574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59276"
                           xFract="0.29815609"
                           y3="3.56943"
                           yFract="0.79583824"
                           z3="7.76533"
                           zFract="0.34980384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87664"
                           xFract="0.79498131"
                           y3="1.33092"
                           yFract="0.29674122"
                           z3="7.76618"
                           zFract="0.34987782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17985"
                           xFract="0.7991443"
                           y3="3.56197"
                           yFract="0.79417496"
                           z3="8.06407"
                           zFract="0.35643668"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55831"
                           xFract="0.34037134"
                           y3="1.38863"
                           yFract="0.30960822"
                           z3="11.53109"
                           zFract="0.53398497"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43313"
                           xFract="0.96122172"
                           y3="4.28425"
                           yFract="0.95521413"
                           z3="8.9422"
                           zFract="0.39301751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24294"
                           xFract="0.45480062"
                           y3="-0.19066"
                           yFract="-0.04250945"
                           z3="8.44948"
                           zFract="0.39223591"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14149"
                           xFract="0.96373693"
                           y3="2.01321"
                           yFract="0.44886424"
                           z3="8.74661"
                           zFract="0.39131545"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21208"
                           xFract="0.41320988"
                           y3="1.87083"
                           yFract="0.41711927"
                           z3="10.53663"
                           zFract="0.4844048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.11065"
                           xFract="0.14384212"
                           y3="0.63819"
                           yFract="0.14229051"
                           z3="5.32794"
                           zFract="0.24693955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40116"
                           xFract="0.14414379"
                           y3="2.8819"
                           yFract="0.64254691"
                           z3="5.54401"
                           zFract="0.24965613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69214"
                           xFract="0.64367884"
                           y3="0.63135"
                           yFract="0.14076546"
                           z3="5.54912"
                           zFract="0.2499306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97323"
                           xFract="0.64299897"
                           y3="2.8675"
                           yFract="0.63933629"
                           z3="5.71305"
                           zFract="0.25022861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31177"
                           xFract="0.29958052"
                           y3="1.32675"
                           yFract="0.29581148"
                           z3="7.58992"
                           zFract="0.34897516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5922"
                           xFract="0.29805671"
                           y3="3.56935"
                           yFract="0.7958204"
                           z3="7.76453"
                           zFract="0.34976786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87623"
                           xFract="0.79494758"
                           y3="1.33051"
                           yFract="0.29664981"
                           z3="7.7669"
                           zFract="0.34991364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17742"
                           xFract="0.79878779"
                           y3="3.56095"
                           yFract="0.79394754"
                           z3="8.06592"
                           zFract="0.35653263"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55736"
                           xFract="0.34027208"
                           y3="1.38787"
                           yFract="0.30943877"
                           z3="11.53546"
                           zFract="0.53419503"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4322"
                           xFract="0.96106747"
                           y3="4.28402"
                           yFract="0.95516285"
                           z3="8.94316"
                           zFract="0.39306584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24101"
                           xFract="0.45444304"
                           y3="-0.1908"
                           yFract="-0.04254067"
                           z3="8.44931"
                           zFract="0.3922337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14055"
                           xFract="0.96383619"
                           y3="2.01068"
                           yFract="0.44830016"
                           z3="8.74713"
                           zFract="0.39134691"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21346"
                           xFract="0.41335783"
                           y3="1.8719"
                           yFract="0.41735784"
                           z3="10.53978"
                           zFract="0.48454755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10794"
                           xFract="0.14328599"
                           y3="0.63848"
                           yFract="0.14235517"
                           z3="5.32739"
                           zFract="0.24692095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39837"
                           xFract="0.1435633"
                           y3="2.88227"
                           yFract="0.64262941"
                           z3="5.54629"
                           zFract="0.24977107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69184"
                           xFract="0.64392071"
                           y3="0.62865"
                           yFract="0.14016347"
                           z3="5.55041"
                           zFract="0.24999679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97282"
                           xFract="0.64289638"
                           y3="2.86771"
                           yFract="0.63938312"
                           z3="5.71253"
                           zFract="0.25020493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30954"
                           xFract="0.29914496"
                           y3="1.32679"
                           yFract="0.2958204"
                           z3="7.58878"
                           zFract="0.34892778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59095"
                           xFract="0.29783948"
                           y3="3.56913"
                           yFract="0.79577135"
                           z3="7.76309"
                           zFract="0.34970394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87604"
                           xFract="0.79510077"
                           y3="1.3288"
                           yFract="0.29626855"
                           z3="7.76819"
                           zFract="0.34997786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17202"
                           xFract="0.79796261"
                           y3="3.55898"
                           yFract="0.79350831"
                           z3="8.06929"
                           zFract="0.35671039"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55738"
                           xFract="0.3402915"
                           y3="1.38773"
                           yFract="0.30940755"
                           z3="11.54115"
                           zFract="0.53446348"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4311"
                           xFract="0.96081705"
                           y3="4.28436"
                           yFract="0.95523866"
                           z3="8.94487"
                           zFract="0.39314908"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23691"
                           xFract="0.45367816"
                           y3="-0.19105"
                           yFract="-0.04259641"
                           z3="8.44868"
                           zFract="0.39221625"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13811"
                           xFract="0.96390756"
                           y3="2.00579"
                           yFract="0.44720989"
                           z3="8.74862"
                           zFract="0.39143237"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21456"
                           xFract="0.41346499"
                           y3="1.87285"
                           yFract="0.41756965"
                           z3="10.54869"
                           zFract="0.4849629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10047"
                           xFract="0.1417552"
                           y3="0.63926"
                           yFract="0.14252907"
                           z3="5.32589"
                           zFract="0.24687048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3907"
                           xFract="0.1419683"
                           y3="2.88328"
                           yFract="0.64285459"
                           z3="5.55255"
                           zFract="0.25008667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69102"
                           xFract="0.64458737"
                           y3="0.62122"
                           yFract="0.13850688"
                           z3="5.55396"
                           zFract="0.25017895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97169"
                           xFract="0.64261461"
                           y3="2.86828"
                           yFract="0.6395102"
                           z3="5.71111"
                           zFract="0.25014028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30342"
                           xFract="0.29794957"
                           y3="1.3269"
                           yFract="0.29584493"
                           z3="7.58564"
                           zFract="0.3487972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58751"
                           xFract="0.29724218"
                           y3="3.56852"
                           yFract="0.79563535"
                           z3="7.75912"
                           zFract="0.3495277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87552"
                           xFract="0.79552001"
                           y3="1.32412"
                           yFract="0.2952251"
                           z3="7.77174"
                           zFract="0.35015456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15718"
                           xFract="0.79569334"
                           y3="3.55358"
                           yFract="0.79230433"
                           z3="8.07857"
                           zFract="0.35719978"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55743"
                           xFract="0.34034448"
                           y3="1.38734"
                           yFract="0.3093206"
                           z3="11.55679"
                           zFract="0.53520141"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42808"
                           xFract="0.96013213"
                           y3="4.28527"
                           yFract="0.95544155"
                           z3="8.94956"
                           zFract="0.3933774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22565"
                           xFract="0.45157679"
                           y3="-0.19173"
                           yFract="-0.04274802"
                           z3="8.44696"
                           zFract="0.39216877"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13142"
                           xFract="0.96410464"
                           y3="1.99237"
                           yFract="0.44421777"
                           z3="8.75271"
                           zFract="0.39166693"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.2176"
                           xFract="0.41376283"
                           y3="1.87546"
                           yFract="0.41815158"
                           z3="10.57318"
                           zFract="0.48610446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10087"
                           xFract="0.14187473"
                           y3="0.63888"
                           yFract="0.14244435"
                           z3="5.32415"
                           zFract="0.24678792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39097"
                           xFract="0.14216932"
                           y3="2.88194"
                           yFract="0.64255583"
                           z3="5.55226"
                           zFract="0.25007445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69016"
                           xFract="0.64426895"
                           y3="0.62259"
                           yFract="0.13881234"
                           z3="5.55361"
                           zFract="0.25016264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97117"
                           xFract="0.64247743"
                           y3="2.86861"
                           yFract="0.63958378"
                           z3="5.71071"
                           zFract="0.25012237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30347"
                           xFract="0.2980503"
                           y3="1.32608"
                           yFract="0.2956621"
                           z3="7.58548"
                           zFract="0.34879088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58581"
                           xFract="0.2969846"
                           y3="3.56788"
                           yFract="0.79549265"
                           z3="7.75931"
                           zFract="0.34954264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87487"
                           xFract="0.79557982"
                           y3="1.32245"
                           yFract="0.29485276"
                           z3="7.77118"
                           zFract="0.35013282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15808"
                           xFract="0.79584179"
                           y3="3.55381"
                           yFract="0.79235561"
                           z3="8.07892"
                           zFract="0.3572133"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55811"
                           xFract="0.34041819"
                           y3="1.38786"
                           yFract="0.30943654"
                           z3="11.55595"
                           zFract="0.53515897"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42825"
                           xFract="0.96013057"
                           y3="4.28558"
                           yFract="0.95551067"
                           z3="8.94883"
                           zFract="0.39334197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22472"
                           xFract="0.45137923"
                           y3="-0.19157"
                           yFract="-0.04271235"
                           z3="8.44704"
                           zFract="0.39217496"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13051"
                           xFract="0.9638643"
                           y3="1.99295"
                           yFract="0.44434709"
                           z3="8.75391"
                           zFract="0.39172516"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21722"
                           xFract="0.41371491"
                           y3="1.87523"
                           yFract="0.4181003"
                           z3="10.57573"
                           zFract="0.48622617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10136"
                           xFract="0.14202055"
                           y3="0.63842"
                           yFract="0.14234179"
                           z3="5.32206"
                           zFract="0.24668873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3913"
                           xFract="0.14241304"
                           y3="2.88032"
                           yFract="0.64219463"
                           z3="5.55192"
                           zFract="0.25006018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68913"
                           xFract="0.64388768"
                           y3="0.62423"
                           yFract="0.13917799"
                           z3="5.55319"
                           zFract="0.25014307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97056"
                           xFract="0.64231619"
                           y3="2.8690"
                           yFract="0.63967073"
                           z3="5.71022"
                           zFract="0.25010038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30354"
                           xFract="0.29817379"
                           y3="1.32509"
                           yFract="0.29544137"
                           z3="7.58529"
                           zFract="0.34878338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58378"
                           xFract="0.29667654"
                           y3="3.56712"
                           yFract="0.7953232"
                           z3="7.75954"
                           zFract="0.34956061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87408"
                           xFract="0.7956481"
                           y3="1.32046"
                           yFract="0.29440907"
                           z3="7.77051"
                           zFract="0.35010683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15915"
                           xFract="0.79601867"
                           y3="3.55408"
                           yFract="0.79241581"
                           z3="8.07933"
                           zFract="0.35722909"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55892"
                           xFract="0.34050482"
                           y3="1.38849"
                           yFract="0.309577"
                           z3="11.55493"
                           zFract="0.53510749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42845"
                           xFract="0.96012925"
                           y3="4.28594"
                           yFract="0.95559093"
                           z3="8.94795"
                           zFract="0.3932993"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22359"
                           xFract="0.45114077"
                           y3="-0.19139"
                           yFract="-0.04267221"
                           z3="8.44713"
                           zFract="0.39218217"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12942"
                           xFract="0.96357694"
                           y3="1.99364"
                           yFract="0.44450093"
                           z3="8.75534"
                           zFract="0.39179458"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21676"
                           xFract="0.41365597"
                           y3="1.87496"
                           yFract="0.4180401"
                           z3="10.57879"
                           zFract="0.48637223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10169"
                           xFract="0.14213322"
                           y3="0.63798"
                           yFract="0.14224369"
                           z3="5.3204"
                           zFract="0.24661024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3915"
                           xFract="0.14258942"
                           y3="2.87908"
                           yFract="0.64191816"
                           z3="5.55153"
                           zFract="0.25004328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68839"
                           xFract="0.64359912"
                           y3="0.62554"
                           yFract="0.13947007"
                           z3="5.55274"
                           zFract="0.2501218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97013"
                           xFract="0.64219752"
                           y3="2.86932"
                           yFract="0.63974208"
                           z3="5.70991"
                           zFract="0.25008647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30337"
                           xFract="0.29823755"
                           y3="1.32422"
                           yFract="0.2952474"
                           z3="7.58525"
                           zFract="0.34878344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58247"
                           xFract="0.29650325"
                           y3="3.5664"
                           yFract="0.79516267"
                           z3="7.75971"
                           zFract="0.34957361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87359"
                           xFract="0.79570219"
                           y3="1.31912"
                           yFract="0.2941103"
                           z3="7.76981"
                           zFract="0.35007748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1598"
                           xFract="0.79613989"
                           y3="3.55412"
                           yFract="0.79242473"
                           z3="8.07955"
                           zFract="0.35723752"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55824"
                           xFract="0.34042666"
                           y3="1.38801"
                           yFract="0.30946998"
                           z3="11.55599"
                           zFract="0.53516023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42865"
                           xFract="0.96013349"
                           y3="4.28625"
                           yFract="0.95566005"
                           z3="8.9473"
                           zFract="0.39326756"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22274"
                           xFract="0.45096756"
                           y3="-0.19131"
                           yFract="-0.04265438"
                           z3="8.44714"
                           zFract="0.39218496"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12849"
                           xFract="0.96331718"
                           y3="1.99436"
                           yFract="0.44466146"
                           z3="8.75641"
                           zFract="0.39184651"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.21774"
                           xFract="0.41375769"
                           y3="1.87575"
                           yFract="0.41821624"
                           z3="10.57924"
                           zFract="0.4863893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10265"
                           xFract="0.14245986"
                           y3="0.63671"
                           yFract="0.14196053"
                           z3="5.31554"
                           zFract="0.24638045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39208"
                           xFract="0.14310582"
                           y3="2.87544"
                           yFract="0.64110659"
                           z3="5.55041"
                           zFract="0.24999488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68622"
                           xFract="0.64275312"
                           y3="0.62938"
                           yFract="0.14032623"
                           z3="5.55143"
                           zFract="0.25005988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96889"
                           xFract="0.6418545"
                           y3="2.87025"
                           yFract="0.63994943"
                           z3="5.70898"
                           zFract="0.25004464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30287"
                           xFract="0.29842298"
                           y3="1.32168"
                           yFract="0.29468108"
                           z3="7.58512"
                           zFract="0.34878299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57862"
                           xFract="0.29599327"
                           y3="3.56429"
                           yFract="0.79469223"
                           z3="7.76022"
                           zFract="0.34961229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87215"
                           xFract="0.79585694"
                           y3="1.31522"
                           yFract="0.29324076"
                           z3="7.76777"
                           zFract="0.34999196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1617"
                           xFract="0.79649278"
                           y3="3.55425"
                           yFract="0.79245371"
                           z3="8.08019"
                           zFract="0.357262"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55623"
                           xFract="0.34019356"
                           y3="1.38661"
                           yFract="0.30915784"
                           z3="11.55909"
                           zFract="0.53531453"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42925"
                           xFract="0.96014953"
                           y3="4.28715"
                           yFract="0.95586071"
                           z3="8.9454"
                           zFract="0.39317474"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22023"
                           xFract="0.45045565"
                           y3="-0.19107"
                           yFract="-0.04260087"
                           z3="8.44715"
                           zFract="0.39219227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12578"
                           xFract="0.96256002"
                           y3="1.99646"
                           yFract="0.44512967"
                           z3="8.75952"
                           zFract="0.39199746"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.2206"
                           xFract="0.41405406"
                           y3="1.87806"
                           yFract="0.41873127"
                           z3="10.58055"
                           zFract="0.48643895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10261"
                           xFract="0.14252876"
                           y3="0.63602"
                           yFract="0.14180669"
                           z3="5.31381"
                           zFract="0.24630015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39187"
                           xFract="0.14319294"
                           y3="2.87429"
                           yFract="0.64085019"
                           z3="5.54983"
                           zFract="0.24997006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68562"
                           xFract="0.64250385"
                           y3="0.63058"
                           yFract="0.14059379"
                           z3="5.55067"
                           zFract="0.25002378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96866"
                           xFract="0.64176672"
                           y3="2.87064"
                           yFract="0.64003639"
                           z3="5.70882"
                           zFract="0.25003711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30179"
                           xFract="0.29834524"
                           y3="1.3205"
                           yFract="0.29441799"
                           z3="7.58537"
                           zFract="0.34879987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57784"
                           xFract="0.29599019"
                           y3="3.56296"
                           yFract="0.79439569"
                           z3="7.76026"
                           zFract="0.34961864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87211"
                           xFract="0.79592806"
                           y3="1.31451"
                           yFract="0.29308246"
                           z3="7.76655"
                           zFract="0.34993574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1614"
                           xFract="0.79649808"
                           y3="3.55368"
                           yFract="0.79232663"
                           z3="8.08024"
                           zFract="0.35726618"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55613"
                           xFract="0.34017423"
                           y3="1.38661"
                           yFract="0.30915784"
                           z3="11.55914"
                           zFract="0.53531718"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42955"
                           xFract="0.9601631"
                           y3="4.28755"
                           yFract="0.9559499"
                           z3="8.94493"
                           zFract="0.39315105"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21912"
                           xFract="0.45026327"
                           y3="-0.19127"
                           yFract="-0.04264546"
                           z3="8.44688"
                           zFract="0.39218308"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12439"
                           xFract="0.96218468"
                           y3="1.99742"
                           yFract="0.44534371"
                           z3="8.76055"
                           zFract="0.39204843"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22118"
                           xFract="0.41410733"
                           y3="1.87859"
                           yFract="0.41884944"
                           z3="10.58265"
                           zFract="0.48653541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10249"
                           xFract="0.14273546"
                           y3="0.63395"
                           yFract="0.14134516"
                           z3="5.30862"
                           zFract="0.24605924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39123"
                           xFract="0.14345238"
                           y3="2.87084"
                           yFract="0.64008098"
                           z3="5.54808"
                           zFract="0.24989516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68382"
                           xFract="0.64175492"
                           y3="0.63419"
                           yFract="0.14139867"
                           z3="5.54838"
                           zFract="0.24991497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96795"
                           xFract="0.6414984"
                           y3="2.87182"
                           yFract="0.64029948"
                           z3="5.70836"
                           zFract="0.2500155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29855"
                           xFract="0.29811201"
                           y3="1.31696"
                           yFract="0.29362871"
                           z3="7.58614"
                           zFract="0.34885143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57549"
                           xFract="0.29597789"
                           y3="3.55898"
                           yFract="0.79350831"
                           z3="7.76039"
                           zFract="0.3496382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8720"
                           xFract="0.79614336"
                           y3="1.31238"
                           yFract="0.29260756"
                           z3="7.7629"
                           zFract="0.34976752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16049"
                           xFract="0.79651096"
                           y3="3.55198"
                           yFract="0.7919476"
                           z3="8.08038"
                           zFract="0.35727824"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55583"
                           xFract="0.34011845"
                           y3="1.38659"
                           yFract="0.30915338"
                           z3="11.5593"
                           zFract="0.53532562"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43043"
                           xFract="0.96020107"
                           y3="4.28874"
                           yFract="0.95621522"
                           z3="8.94353"
                           zFract="0.39308051"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21581"
                           xFract="0.44968776"
                           y3="-0.19185"
                           yFract="-0.04277478"
                           z3="8.44609"
                           zFract="0.39215635"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12019"
                           xFract="0.96105395"
                           y3="2.00029"
                           yFract="0.44598361"
                           z3="8.76362"
                           zFract="0.39220051"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22292"
                           xFract="0.41426713"
                           y3="1.88018"
                           yFract="0.41920395"
                           z3="10.58892"
                           zFract="0.48682336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.10138"
                           xFract="0.14265192"
                           y3="0.63277"
                           yFract="0.14108207"
                           z3="5.30743"
                           zFract="0.24600831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38991"
                           xFract="0.14325382"
                           y3="2.87033"
                           yFract="0.63996727"
                           z3="5.5475"
                           zFract="0.24987247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68367"
                           xFract="0.6416926"
                           y3="0.63449"
                           yFract="0.14146556"
                           z3="5.54737"
                           zFract="0.24986728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96827"
                           xFract="0.64151473"
                           y3="2.87223"
                           yFract="0.64039089"
                           z3="5.70847"
                           zFract="0.25001908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29581"
                           xFract="0.29773889"
                           y3="1.31555"
                           yFract="0.29331434"
                           z3="7.58672"
                           zFract="0.34888904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57545"
                           xFract="0.29622894"
                           y3="3.55665"
                           yFract="0.79298882"
                           z3="7.75987"
                           zFract="0.34961769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87253"
                           xFract="0.79621472"
                           y3="1.31266"
                           yFract="0.29266998"
                           z3="7.76074"
                           zFract="0.34966368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15856"
                           xFract="0.79626667"
                           y3="3.55082"
                           yFract="0.79168896"
                           z3="8.08005"
                           zFract="0.35727019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55461"
                           xFract="0.33996811"
                           y3="1.38582"
                           yFract="0.3089817"
                           z3="11.56078"
                           zFract="0.53540021"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43056"
                           xFract="0.96018622"
                           y3="4.2891"
                           yFract="0.95629548"
                           z3="8.94316"
                           zFract="0.39306209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21426"
                           xFract="0.44949361"
                           y3="-0.1928"
                           yFract="-0.04298659"
                           z3="8.44542"
                           zFract="0.39213082"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11789"
                           xFract="0.960516"
                           y3="2.00113"
                           yFract="0.44617089"
                           z3="8.76446"
                           zFract="0.39224535"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22506"
                           xFract="0.41448539"
                           y3="1.88194"
                           yFract="0.41959635"
                           z3="10.59123"
                           zFract="0.48692316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09963"
                           xFract="0.14251795"
                           y3="0.63093"
                           yFract="0.14067182"
                           z3="5.30555"
                           zFract="0.24592779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38784"
                           xFract="0.14294137"
                           y3="2.86954"
                           yFract="0.63979113"
                           z3="5.5466"
                           zFract="0.24983733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68343"
                           xFract="0.64159289"
                           y3="0.63497"
                           yFract="0.14157258"
                           z3="5.54577"
                           zFract="0.24979173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96877"
                           xFract="0.64153921"
                           y3="2.87288"
                           yFract="0.64053582"
                           z3="5.70866"
                           zFract="0.25002551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29149"
                           xFract="0.29714915"
                           y3="1.31334"
                           yFract="0.2928216"
                           z3="7.58763"
                           zFract="0.3489481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57537"
                           xFract="0.29662218"
                           y3="3.55297"
                           yFract="0.79216833"
                           z3="7.75907"
                           zFract="0.34958635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87336"
                           xFract="0.79632521"
                           y3="1.31311"
                           yFract="0.29277032"
                           z3="7.75733"
                           zFract="0.34949975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15553"
                           xFract="0.7958819"
                           y3="3.54901"
                           yFract="0.79128541"
                           z3="8.07954"
                           zFract="0.35725791"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55269"
                           xFract="0.33973352"
                           y3="1.38459"
                           yFract="0.30870746"
                           z3="11.5631"
                           zFract="0.53551719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43076"
                           xFract="0.96016158"
                           y3="4.28967"
                           yFract="0.95642257"
                           z3="8.94258"
                           zFract="0.39303322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21182"
                           xFract="0.44918848"
                           y3="-0.1943"
                           yFract="-0.04332103"
                           z3="8.44436"
                           zFract="0.39209038"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11427"
                           xFract="0.95966843"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.76579"
                           zFract="0.39231628"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22842"
                           xFract="0.41482844"
                           y3="1.8847"
                           yFract="0.42021172"
                           z3="10.59487"
                           zFract="0.48708048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09855"
                           xFract="0.14240689"
                           y3="0.63005"
                           yFract="0.14047562"
                           z3="5.3053"
                           zFract="0.24592059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38663"
                           xFract="0.142713"
                           y3="2.86949"
                           yFract="0.63977998"
                           z3="5.54641"
                           zFract="0.24983195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68337"
                           xFract="0.64160906"
                           y3="0.63472"
                           yFract="0.14151684"
                           z3="5.5453"
                           zFract="0.24977016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96909"
                           xFract="0.64157997"
                           y3="2.87307"
                           yFract="0.64057818"
                           z3="5.70866"
                           zFract="0.25002427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28944"
                           xFract="0.2968439"
                           y3="1.31252"
                           yFract="0.29263877"
                           z3="7.58794"
                           zFract="0.34897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57516"
                           xFract="0.29677261"
                           y3="3.55125"
                           yFract="0.79178484"
                           z3="7.75849"
                           zFract="0.34956248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87355"
                           xFract="0.79634861"
                           y3="1.31323"
                           yFract="0.29279707"
                           z3="7.75568"
                           zFract="0.34942121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15422"
                           xFract="0.79568306"
                           y3="3.54852"
                           yFract="0.79117616"
                           z3="8.07922"
                           zFract="0.35724742"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55247"
                           xFract="0.33969654"
                           y3="1.38454"
                           yFract="0.30869631"
                           z3="11.56306"
                           zFract="0.53551603"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43059"
                           xFract="0.96011761"
                           y3="4.28977"
                           yFract="0.95644487"
                           z3="8.94206"
                           zFract="0.39300902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21067"
                           xFract="0.44907055"
                           y3="-0.19524"
                           yFract="-0.04353061"
                           z3="8.4439"
                           zFract="0.39207358"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11251"
                           xFract="0.95930152"
                           y3="2.0027"
                           yFract="0.44652094"
                           z3="8.76626"
                           zFract="0.39234312"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.22936"
                           xFract="0.41491688"
                           y3="1.88554"
                           yFract="0.42039901"
                           z3="10.59806"
                           zFract="0.48722677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09607"
                           xFract="0.14214956"
                           y3="0.62805"
                           yFract="0.1400297"
                           z3="5.30474"
                           zFract="0.24590468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38386"
                           xFract="0.14218969"
                           y3="2.86938"
                           yFract="0.63975546"
                           z3="5.54597"
                           zFract="0.24981938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68324"
                           xFract="0.64164612"
                           y3="0.63416"
                           yFract="0.14139198"
                           z3="5.54421"
                           zFract="0.24972008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96983"
                           xFract="0.64167306"
                           y3="2.87352"
                           yFract="0.64067851"
                           z3="5.70868"
                           zFract="0.25002232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28475"
                           xFract="0.29614376"
                           y3="1.31066"
                           yFract="0.29222407"
                           z3="7.58864"
                           zFract="0.34901965"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57467"
                           xFract="0.29711657"
                           y3="3.5473"
                           yFract="0.79090415"
                           z3="7.75717"
                           zFract="0.34950825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87398"
                           xFract="0.79640176"
                           y3="1.3135"
                           yFract="0.29285727"
                           z3="7.7519"
                           zFract="0.34924129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1512"
                           xFract="0.79522249"
                           y3="3.54741"
                           yFract="0.79092867"
                           z3="8.07848"
                           zFract="0.3572231"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55196"
                           xFract="0.33961349"
                           y3="1.3844"
                           yFract="0.3086651"
                           z3="11.56298"
                           zFract="0.53551396"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43018"
                           xFract="0.96001502"
                           y3="4.28998"
                           yFract="0.95649169"
                           z3="8.94087"
                           zFract="0.39295375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20802"
                           xFract="0.44879924"
                           y3="-0.19741"
                           yFract="-0.04401443"
                           z3="8.44283"
                           zFract="0.3920344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10845"
                           xFract="0.95845441"
                           y3="2.00326"
                           yFract="0.4466458"
                           z3="8.76734"
                           zFract="0.39240482"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.23152"
                           xFract="0.41512012"
                           y3="1.88747"
                           yFract="0.42082932"
                           z3="10.60537"
                           zFract="0.48756198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09511"
                           xFract="0.14203726"
                           y3="0.62739"
                           yFract="0.13988254"
                           z3="5.30537"
                           zFract="0.24593826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38288"
                           xFract="0.14199134"
                           y3="2.86946"
                           yFract="0.63977329"
                           z3="5.54621"
                           zFract="0.24983339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68291"
                           xFract="0.64164341"
                           y3="0.63361"
                           yFract="0.14126935"
                           z3="5.54441"
                           zFract="0.24973138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96986"
                           xFract="0.64168885"
                           y3="2.87343"
                           yFract="0.64065844"
                           z3="5.70831"
                           zFract="0.25000494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28349"
                           xFract="0.29593127"
                           y3="1.31038"
                           yFract="0.29216164"
                           z3="7.58855"
                           zFract="0.34901951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57358"
                           xFract="0.29703356"
                           y3="3.54615"
                           yFract="0.79064774"
                           z3="7.75651"
                           zFract="0.3494822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87336"
                           xFract="0.79635409"
                           y3="1.31285"
                           yFract="0.29271235"
                           z3="7.75068"
                           zFract="0.34918664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15086"
                           xFract="0.79510567"
                           y3="3.54787"
                           yFract="0.79103123"
                           z3="8.07821"
                           zFract="0.35721058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55119"
                           xFract="0.33951683"
                           y3="1.38393"
                           yFract="0.30856031"
                           z3="11.56355"
                           zFract="0.53554384"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42951"
                           xFract="0.95991436"
                           y3="4.28972"
                           yFract="0.95643372"
                           z3="8.93973"
                           zFract="0.39290236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20701"
                           xFract="0.44872281"
                           y3="-0.19848"
                           yFract="-0.044253"
                           z3="8.44262"
                           zFract="0.3920292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10694"
                           xFract="0.95821024"
                           y3="2.00283"
                           yFract="0.44654993"
                           z3="8.76757"
                           zFract="0.39242074"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.23297"
                           xFract="0.41526606"
                           y3="1.88868"
                           yFract="0.4210991"
                           z3="10.60802"
                           zFract="0.48768072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.09223"
                           xFract="0.14169816"
                           y3="0.62543"
                           yFract="0.13944554"
                           z3="5.30723"
                           zFract="0.24603754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37992"
                           xFract="0.14139355"
                           y3="2.86969"
                           yFract="0.63982458"
                           z3="5.54696"
                           zFract="0.24987691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68194"
                           xFract="0.64163913"
                           y3="0.63196"
                           yFract="0.14090147"
                           z3="5.54499"
                           zFract="0.24976428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96997"
                           xFract="0.64173899"
                           y3="2.87317"
                           yFract="0.64060047"
                           z3="5.70718"
                           zFract="0.24995178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27969"
                           xFract="0.29528769"
                           y3="1.30956"
                           yFract="0.29197881"
                           z3="7.58829"
                           zFract="0.34901958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57031"
                           xFract="0.29678454"
                           y3="3.5427"
                           yFract="0.78987853"
                           z3="7.75451"
                           zFract="0.3494031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87149"
                           xFract="0.79620913"
                           y3="1.3109"
                           yFract="0.29227758"
                           z3="7.7470"
                           zFract="0.34902179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14983"
                           xFract="0.79475438"
                           y3="3.54924"
                           yFract="0.79133669"
                           z3="8.0774"
                           zFract="0.35717307"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54891"
                           xFract="0.33923597"
                           y3="1.38249"
                           yFract="0.30823924"
                           z3="11.56528"
                           zFract="0.53563439"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42751"
                           xFract="0.95961433"
                           y3="4.28894"
                           yFract="0.95625981"
                           z3="8.93633"
                           zFract="0.39274913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20398"
                           xFract="0.44849353"
                           y3="-0.20169"
                           yFract="-0.0449687"
                           z3="8.44199"
                           zFract="0.3920136"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1024"
                           xFract="0.95747691"
                           y3="2.00153"
                           yFract="0.44626008"
                           z3="8.76825"
                           zFract="0.39246807"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.23732"
                           xFract="0.415705"
                           y3="1.8923"
                           yFract="0.42190621"
                           z3="10.61598"
                           zFract="0.48803743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08645"
                           xFract="0.14101719"
                           y3="0.6215"
                           yFract="0.13856931"
                           z3="5.31096"
                           zFract="0.24623665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37401"
                           xFract="0.14020099"
                           y3="2.87014"
                           yFract="0.63992491"
                           z3="5.54844"
                           zFract="0.24996299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6800"
                           xFract="0.64163058"
                           y3="0.62866"
                           yFract="0.1401657"
                           z3="5.54617"
                           zFract="0.24983103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97018"
                           xFract="0.64183734"
                           y3="2.87265"
                           yFract="0.64048454"
                           z3="5.70494"
                           zFract="0.24984643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2721"
                           xFract="0.29400357"
                           y3="1.30791"
                           yFract="0.29161093"
                           z3="7.58775"
                           zFract="0.34901878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56376"
                           xFract="0.29628457"
                           y3="3.5358"
                           yFract="0.78834011"
                           z3="7.75053"
                           zFract="0.34924587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86776"
                           xFract="0.79592005"
                           y3="1.30701"
                           yFract="0.29141026"
                           z3="7.73965"
                           zFract="0.3486925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14776"
                           xFract="0.79404877"
                           y3="3.55199"
                           yFract="0.79194983"
                           z3="8.07577"
                           zFract="0.3570976"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54435"
                           xFract="0.33867314"
                           y3="1.37962"
                           yFract="0.30759935"
                           z3="11.56873"
                           zFract="0.53581501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4235"
                           xFract="0.95901234"
                           y3="4.28738"
                           yFract="0.95591199"
                           z3="8.92952"
                           zFract="0.39244221"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19791"
                           xFract="0.44803416"
                           y3="-0.20812"
                           yFract="-0.04640233"
                           z3="8.44073"
                           zFract="0.39198245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09331"
                           xFract="0.9560072"
                           y3="1.99894"
                           yFract="0.44568261"
                           z3="8.76962"
                           zFract="0.39256322"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.24603"
                           xFract="0.41658258"
                           y3="1.89956"
                           yFract="0.4235249"
                           z3="10.63191"
                           zFract="0.48875127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08837"
                           xFract="0.141244"
                           y3="0.6228"
                           yFract="0.13885916"
                           z3="5.30972"
                           zFract="0.24617047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37598"
                           xFract="0.14059851"
                           y3="2.86999"
                           yFract="0.63989146"
                           z3="5.54795"
                           zFract="0.24993445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68064"
                           xFract="0.64163214"
                           y3="0.62976"
                           yFract="0.14041096"
                           z3="5.54578"
                           zFract="0.24980896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97011"
                           xFract="0.64180493"
                           y3="2.87282"
                           yFract="0.64052244"
                           z3="5.70568"
                           zFract="0.24988124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27462"
                           xFract="0.29442968"
                           y3="1.30846"
                           yFract="0.29173355"
                           z3="7.58793"
                           zFract="0.34901908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56594"
                           xFract="0.29645169"
                           y3="3.53809"
                           yFract="0.78885069"
                           z3="7.75185"
                           zFract="0.34929799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8690"
                           xFract="0.7960165"
                           y3="1.3083"
                           yFract="0.29169788"
                           z3="7.74209"
                           zFract="0.34880181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14845"
                           xFract="0.79428324"
                           y3="3.55108"
                           yFract="0.79174693"
                           z3="8.07631"
                           zFract="0.35712259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54586"
                           xFract="0.33885844"
                           y3="1.38058"
                           yFract="0.30781339"
                           z3="11.56759"
                           zFract="0.5357553"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42483"
                           xFract="0.95921172"
                           y3="4.2879"
                           yFract="0.95602793"
                           z3="8.93178"
                           zFract="0.39254407"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19992"
                           xFract="0.44818507"
                           y3="-0.20598"
                           yFract="-0.04592519"
                           z3="8.44115"
                           zFract="0.39199288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09633"
                           xFract="0.95649554"
                           y3="1.9998"
                           yFract="0.44587436"
                           z3="8.76917"
                           zFract="0.39253185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.24314"
                           xFract="0.41629152"
                           y3="1.89715"
                           yFract="0.42298757"
                           z3="10.62662"
                           zFract="0.48851421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08771"
                           xFract="0.14118193"
                           y3="0.62221"
                           yFract="0.13872761"
                           z3="5.31059"
                           zFract="0.24621438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3752"
                           xFract="0.14056655"
                           y3="2.86892"
                           yFract="0.6396529"
                           z3="5.54821"
                           zFract="0.24995075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6785"
                           xFract="0.64125285"
                           y3="0.62945"
                           yFract="0.14034184"
                           z3="5.54631"
                           zFract="0.24984064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96861"
                           xFract="0.64162267"
                           y3="2.87185"
                           yFract="0.64030617"
                           z3="5.70429"
                           zFract="0.24982165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27285"
                           xFract="0.29416745"
                           y3="1.30774"
                           yFract="0.29157302"
                           z3="7.58783"
                           zFract="0.34902067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5639"
                           xFract="0.29616392"
                           y3="3.53713"
                           yFract="0.78863665"
                           z3="7.75076"
                           zFract="0.34925409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86651"
                           xFract="0.79565284"
                           y3="1.30724"
                           yFract="0.29146154"
                           z3="7.74136"
                           zFract="0.34877635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14678"
                           xFract="0.79401035"
                           y3="3.55063"
                           yFract="0.7916466"
                           z3="8.07596"
                           zFract="0.35711166"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54503"
                           xFract="0.33874241"
                           y3="1.38018"
                           yFract="0.30772421"
                           z3="11.56767"
                           zFract="0.53576213"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4229"
                           xFract="0.95894743"
                           y3="4.28692"
                           yFract="0.95580943"
                           z3="8.92943"
                           zFract="0.39244047"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19768"
                           xFract="0.44799302"
                           y3="-0.20815"
                           yFract="-0.04640901"
                           z3="8.44059"
                           zFract="0.39197656"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09346"
                           xFract="0.9560784"
                           y3="1.99856"
                           yFract="0.44559789"
                           z3="8.76829"
                           zFract="0.39250071"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.24565"
                           xFract="0.4165391"
                           y3="1.89929"
                           yFract="0.4234647"
                           z3="10.6341"
                           zFract="0.48885607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08645"
                           xFract="0.14106383"
                           y3="0.62108"
                           yFract="0.13847567"
                           z3="5.31225"
                           zFract="0.24629817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37373"
                           xFract="0.14050781"
                           y3="2.86689"
                           yFract="0.63920029"
                           z3="5.54871"
                           zFract="0.24998195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67442"
                           xFract="0.64052959"
                           y3="0.62886"
                           yFract="0.1402103"
                           z3="5.54733"
                           zFract="0.24990149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96577"
                           xFract="0.64128019"
                           y3="2.86999"
                           yFract="0.63989146"
                           z3="5.70164"
                           zFract="0.249708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26947"
                           xFract="0.29366504"
                           y3="1.30638"
                           yFract="0.2912698"
                           z3="7.58763"
                           zFract="0.34902326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56003"
                           xFract="0.29561787"
                           y3="3.53531"
                           yFract="0.78823086"
                           z3="7.74869"
                           zFract="0.34917069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86178"
                           xFract="0.79496274"
                           y3="1.30522"
                           yFract="0.29101117"
                           z3="7.73996"
                           zFract="0.34872736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1436"
                           xFract="0.79348886"
                           y3="3.54979"
                           yFract="0.79145931"
                           z3="8.07529"
                           zFract="0.35709064"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54344"
                           xFract="0.33851942"
                           y3="1.37942"
                           yFract="0.30755476"
                           z3="11.56783"
                           zFract="0.53577554"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41923"
                           xFract="0.95844338"
                           y3="4.28507"
                           yFract="0.95539696"
                           z3="8.92495"
                           zFract="0.39224292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19341"
                           xFract="0.44762508"
                           y3="-0.21227"
                           yFract="-0.04732761"
                           z3="8.43953"
                           zFract="0.39194579"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0880"
                           xFract="0.95528604"
                           y3="1.99619"
                           yFract="0.44506947"
                           z3="8.76662"
                           zFract="0.39244169"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.25041"
                           xFract="0.41700732"
                           y3="1.90336"
                           yFract="0.42437215"
                           z3="10.64831"
                           zFract="0.48950554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08628"
                           xFract="0.14104652"
                           y3="0.62094"
                           yFract="0.13844446"
                           z3="5.31244"
                           zFract="0.24630786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37352"
                           xFract="0.14051275"
                           y3="2.86648"
                           yFract="0.63910888"
                           z3="5.54873"
                           zFract="0.24998419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67362"
                           xFract="0.64038492"
                           y3="0.62877"
                           yFract="0.14019023"
                           z3="5.54748"
                           zFract="0.24991102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96515"
                           xFract="0.64120364"
                           y3="2.8696"
                           yFract="0.63980451"
                           z3="5.70116"
                           zFract="0.24968781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26887"
                           xFract="0.29358125"
                           y3="1.30609"
                           yFract="0.29120514"
                           z3="7.58764"
                           zFract="0.34902595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55939"
                           xFract="0.29551968"
                           y3="3.53508"
                           yFract="0.78817958"
                           z3="7.74834"
                           zFract="0.34915642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86085"
                           xFract="0.79481515"
                           y3="1.30493"
                           yFract="0.29094651"
                           z3="7.73984"
                           zFract="0.34872487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14287"
                           xFract="0.79338771"
                           y3="3.54943"
                           yFract="0.79137905"
                           z3="8.07515"
                           zFract="0.35708675"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54279"
                           xFract="0.33843818"
                           y3="1.37902"
                           yFract="0.30746558"
                           z3="11.56832"
                           zFract="0.53580118"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41852"
                           xFract="0.95834832"
                           y3="4.28469"
                           yFract="0.95531223"
                           z3="8.9242"
                           zFract="0.39221024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1926"
                           xFract="0.44754845"
                           y3="-0.21299"
                           yFract="-0.04748814"
                           z3="8.43933"
                           zFract="0.3919399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08704"
                           xFract="0.95515042"
                           y3="1.99574"
                           yFract="0.44496914"
                           z3="8.76621"
                           zFract="0.39242588"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.25166"
                           xFract="0.41713459"
                           y3="1.90439"
                           yFract="0.42460179"
                           z3="10.65055"
                           zFract="0.48960582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08576"
                           xFract="0.14099152"
                           y3="0.62053"
                           yFract="0.13835304"
                           z3="5.31302"
                           zFract="0.24633739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3729"
                           xFract="0.1405306"
                           y3="2.86524"
                           yFract="0.63883241"
                           z3="5.54882"
                           zFract="0.24999229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67123"
                           xFract="0.63995396"
                           y3="0.62849"
                           yFract="0.1401278"
                           z3="5.54792"
                           zFract="0.24993913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9633"
                           xFract="0.64097592"
                           y3="2.86843"
                           yFract="0.63954365"
                           z3="5.69972"
                           zFract="0.24962721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26705"
                           xFract="0.29332602"
                           y3="1.30522"
                           yFract="0.29101117"
                           z3="7.58767"
                           zFract="0.34903407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55746"
                           xFract="0.29522208"
                           y3="3.5344"
                           yFract="0.78802797"
                           z3="7.74729"
                           zFract="0.34911362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85806"
                           xFract="0.79437239"
                           y3="1.30406"
                           yFract="0.29075253"
                           z3="7.73949"
                           zFract="0.34871787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14068"
                           xFract="0.79308205"
                           y3="3.54837"
                           yFract="0.79114271"
                           z3="8.07473"
                           zFract="0.35707504"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54084"
                           xFract="0.33819446"
                           y3="1.37782"
                           yFract="0.30719802"
                           z3="11.56977"
                           zFract="0.53587718"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41638"
                           xFract="0.95805899"
                           y3="4.28357"
                           yFract="0.95506252"
                           z3="8.92195"
                           zFract="0.3921122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19018"
                           xFract="0.44732049"
                           y3="-0.21515"
                           yFract="-0.04796973"
                           z3="8.43872"
                           zFract="0.39192172"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08414"
                           xFract="0.9547397"
                           y3="1.99439"
                           yFract="0.44466815"
                           z3="8.76496"
                           zFract="0.39237756"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.25543"
                           xFract="0.41752026"
                           y3="1.90748"
                           yFract="0.42529074"
                           z3="10.65727"
                           zFract="0.48990663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08473"
                           xFract="0.14088568"
                           y3="0.61969"
                           yFract="0.13816576"
                           z3="5.31418"
                           zFract="0.24639646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37167"
                           xFract="0.14056935"
                           y3="2.86275"
                           yFract="0.63827724"
                           z3="5.5490"
                           zFract="0.25000849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66643"
                           xFract="0.63908596"
                           y3="0.62795"
                           yFract="0.1400074"
                           z3="5.5488"
                           zFract="0.24999537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95959"
                           xFract="0.64052078"
                           y3="2.86607"
                           yFract="0.63901746"
                           z3="5.69685"
                           zFract="0.24950653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26342"
                           xFract="0.2928197"
                           y3="1.30346"
                           yFract="0.29061876"
                           z3="7.58773"
                           zFract="0.34905031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55359"
                           xFract="0.29462605"
                           y3="3.53303"
                           yFract="0.78772251"
                           z3="7.74518"
                           zFract="0.34902759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85249"
                           xFract="0.79348879"
                           y3="1.30232"
                           yFract="0.29036458"
                           z3="7.73877"
                           zFract="0.3487029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13629"
                           xFract="0.79247101"
                           y3="3.54623"
                           yFract="0.79066558"
                           z3="8.07389"
                           zFract="0.35705167"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53693"
                           xFract="0.3377051"
                           y3="1.37542"
                           yFract="0.30666292"
                           z3="11.57267"
                           zFract="0.53602921"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41212"
                           xFract="0.9574864"
                           y3="4.28131"
                           yFract="0.95455863"
                           z3="8.91744"
                           zFract="0.39191562"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18535"
                           xFract="0.44686761"
                           y3="-0.21948"
                           yFract="-0.04893515"
                           z3="8.43751"
                           zFract="0.39188584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07833"
                           xFract="0.95391633"
                           y3="1.99169"
                           yFract="0.44406616"
                           z3="8.76246"
                           zFract="0.39228096"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.26298"
                           xFract="0.41829353"
                           y3="1.91366"
                           yFract="0.42666863"
                           z3="10.67072"
                           zFract="0.49050869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08267"
                           xFract="0.14067401"
                           y3="0.61801"
                           yFract="0.13779119"
                           z3="5.3165"
                           zFract="0.2465146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36919"
                           xFract="0.14064188"
                           y3="2.85778"
                           yFract="0.63716913"
                           z3="5.54935"
                           zFract="0.25004045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65684"
                           xFract="0.6373541"
                           y3="0.62685"
                           yFract="0.13976215"
                           z3="5.55056"
                           zFract="0.25010787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95216"
                           xFract="0.63960634"
                           y3="2.86137"
                           yFract="0.63796955"
                           z3="5.6911"
                           zFract="0.24926471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25617"
                           xFract="0.29180789"
                           y3="1.29995"
                           yFract="0.28983617"
                           z3="7.58785"
                           zFract="0.34908275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54585"
                           xFract="0.29343288"
                           y3="3.5303"
                           yFract="0.78711383"
                           z3="7.74096"
                           zFract="0.34885551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84135"
                           xFract="0.79172049"
                           y3="1.29885"
                           yFract="0.28959091"
                           z3="7.73733"
                           zFract="0.34867294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12751"
                           xFract="0.7912467"
                           y3="3.54197"
                           yFract="0.78971577"
                           z3="8.07221"
                           zFract="0.35700491"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52911"
                           xFract="0.33672858"
                           y3="1.3706"
                           yFract="0.30558826"
                           z3="11.57848"
                           zFract="0.53633376"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40358"
                           xFract="0.95633515"
                           y3="4.27681"
                           yFract="0.95355531"
                           z3="8.90843"
                           zFract="0.39152296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17567"
                           xFract="0.44595798"
                           y3="-0.22814"
                           yFract="-0.05086597"
                           z3="8.43508"
                           zFract="0.39181366"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06672"
                           xFract="0.9522704"
                           y3="1.9863"
                           yFract="0.4428644"
                           z3="8.75747"
                           zFract="0.39208819"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.27806"
                           xFract="0.41983509"
                           y3="1.92603"
                           yFract="0.42942664"
                           z3="10.69762"
                           zFract="0.49171284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08321"
                           xFract="0.14072954"
                           y3="0.61845"
                           yFract="0.13788929"
                           z3="5.31589"
                           zFract="0.24648354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36983"
                           xFract="0.14062123"
                           y3="2.85908"
                           yFract="0.63745898"
                           z3="5.54926"
                           zFract="0.25003218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65934"
                           xFract="0.63780521"
                           y3="0.62714"
                           yFract="0.13982681"
                           z3="5.5501"
                           zFract="0.25007848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9541"
                           xFract="0.63984479"
                           y3="2.8626"
                           yFract="0.63824379"
                           z3="5.6926"
                           zFract="0.24932779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25806"
                           xFract="0.29207111"
                           y3="1.30087"
                           yFract="0.29004129"
                           z3="7.58782"
                           zFract="0.34907435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54787"
                           xFract="0.29374456"
                           y3="3.53101"
                           yFract="0.78727214"
                           z3="7.74206"
                           zFract="0.34890036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84425"
                           xFract="0.79218119"
                           y3="1.29975"
                           yFract="0.28979158"
                           z3="7.73771"
                           zFract="0.34868099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1298"
                           xFract="0.79156615"
                           y3="3.54308"
                           yFract="0.78996326"
                           z3="8.07265"
                           zFract="0.3570172"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53115"
                           xFract="0.33698304"
                           y3="1.37186"
                           yFract="0.30586919"
                           z3="11.57696"
                           zFract="0.5362541"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40581"
                           xFract="0.95663634"
                           y3="4.27798"
                           yFract="0.95381617"
                           z3="8.91078"
                           zFract="0.39162538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17819"
                           xFract="0.44619417"
                           y3="-0.22588"
                           yFract="-0.05036209"
                           z3="8.43571"
                           zFract="0.39183232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06975"
                           xFract="0.9527007"
                           y3="1.9877"
                           yFract="0.44317655"
                           z3="8.75877"
                           zFract="0.3921384"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.27413"
                           xFract="0.41943404"
                           y3="1.9228"
                           yFract="0.42870648"
                           z3="10.6906"
                           zFract="0.49139858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.08225"
                           xFract="0.14056838"
                           y3="0.61823"
                           yFract="0.13784024"
                           z3="5.31554"
                           zFract="0.24647018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36878"
                           xFract="0.14051597"
                           y3="2.8582"
                           yFract="0.63726277"
                           z3="5.5489"
                           zFract="0.25001971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65732"
                           xFract="0.63751354"
                           y3="0.62625"
                           yFract="0.13962837"
                           z3="5.55003"
                           zFract="0.25008249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95221"
                           xFract="0.63963155"
                           y3="2.86123"
                           yFract="0.63793834"
                           z3="5.6916"
                           zFract="0.24928838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25565"
                           xFract="0.29174957"
                           y3="1.29957"
                           yFract="0.28975144"
                           z3="7.58837"
                           zFract="0.34910941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54604"
                           xFract="0.29345296"
                           y3="3.53045"
                           yFract="0.78714728"
                           z3="7.74094"
                           zFract="0.34885377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84113"
                           xFract="0.79162465"
                           y3="1.29933"
                           yFract="0.28969793"
                           z3="7.73755"
                           zFract="0.34868315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1264"
                           xFract="0.79117982"
                           y3="3.54064"
                           yFract="0.78941924"
                           z3="8.0717"
                           zFract="0.35698629"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52965"
                           xFract="0.33678522"
                           y3="1.37103"
                           yFract="0.30568413"
                           z3="11.57782"
                           zFract="0.53630036"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40328"
                           xFract="0.95630492"
                           y3="4.27656"
                           yFract="0.95349957"
                           z3="8.90911"
                           zFract="0.39155631"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17532"
                           xFract="0.445857"
                           y3="-0.22784"
                           yFract="-0.05079909"
                           z3="8.43514"
                           zFract="0.391817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06678"
                           xFract="0.95229977"
                           y3="1.98614"
                           yFract="0.44282873"
                           z3="8.75714"
                           zFract="0.39207272"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.27789"
                           xFract="0.41981222"
                           y3="1.92594"
                           yFract="0.42940657"
                           z3="10.69935"
                           zFract="0.49179505"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07938"
                           xFract="0.14008683"
                           y3="0.61757"
                           yFract="0.13769308"
                           z3="5.31447"
                           zFract="0.24642911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36561"
                           xFract="0.14019632"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.54783"
                           zFract="0.24998282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65126"
                           xFract="0.63663517"
                           y3="0.62361"
                           yFract="0.13903976"
                           z3="5.54981"
                           zFract="0.25009402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94657"
                           xFract="0.63899875"
                           y3="2.85711"
                           yFract="0.63701975"
                           z3="5.68858"
                           zFract="0.24916914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24843"
                           xFract="0.29078798"
                           y3="1.29566"
                           yFract="0.28887967"
                           z3="7.59003"
                           zFract="0.34921504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54056"
                           xFract="0.2925801"
                           y3="3.52877"
                           yFract="0.78677271"
                           z3="7.73756"
                           zFract="0.34871302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83176"
                           xFract="0.78995199"
                           y3="1.29808"
                           yFract="0.28941924"
                           z3="7.73709"
                           zFract="0.34869059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11621"
                           xFract="0.79002388"
                           y3="3.53331"
                           yFract="0.78778494"
                           z3="8.06885"
                           zFract="0.35689356"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52515"
                           xFract="0.33619401"
                           y3="1.36852"
                           yFract="0.3051245"
                           z3="11.5804"
                           zFract="0.53643919"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39568"
                           xFract="0.95531097"
                           y3="4.27228"
                           yFract="0.95254531"
                           z3="8.90411"
                           zFract="0.39134964"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16671"
                           xFract="0.44484548"
                           y3="-0.23372"
                           yFract="-0.05211009"
                           z3="8.43345"
                           zFract="0.39177198"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05787"
                           xFract="0.95109587"
                           y3="1.98147"
                           yFract="0.44178751"
                           z3="8.75224"
                           zFract="0.3918752"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.28919"
                           xFract="0.42095286"
                           y3="1.93534"
                           yFract="0.43150239"
                           z3="10.72557"
                           zFract="0.492983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.07363"
                           xFract="0.13912179"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.31235"
                           zFract="0.24634795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35928"
                           xFract="0.13955784"
                           y3="2.85029"
                           yFract="0.63549916"
                           z3="5.54568"
                           zFract="0.24990851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63913"
                           xFract="0.63487871"
                           y3="0.61831"
                           yFract="0.13785807"
                           z3="5.54938"
                           zFract="0.25011759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93527"
                           xFract="0.63772818"
                           y3="2.84888"
                           yFract="0.63518479"
                           z3="5.68255"
                           zFract="0.24893118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23398"
                           xFract="0.28886178"
                           y3="1.28785"
                           yFract="0.28713836"
                           z3="7.59335"
                           zFract="0.34942631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52959"
                           xFract="0.29083134"
                           y3="3.52542"
                           yFract="0.78602579"
                           z3="7.73081"
                           zFract="0.34843201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81302"
                           xFract="0.78660665"
                           y3="1.29558"
                           yFract="0.28886184"
                           z3="7.73618"
                           zFract="0.34870593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09581"
                           xFract="0.78770814"
                           y3="3.51865"
                           yFract="0.78451636"
                           z3="8.06316"
                           zFract="0.35670863"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51614"
                           xFract="0.33500743"
                           y3="1.36352"
                           yFract="0.3040097"
                           z3="11.58556"
                           zFract="0.53671683"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38049"
                           xFract="0.95332499"
                           y3="4.26372"
                           yFract="0.95063677"
                           z3="8.89412"
                           zFract="0.39093674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14948"
                           xFract="0.4428194"
                           y3="-0.24547"
                           yFract="-0.05472986"
                           z3="8.43005"
                           zFract="0.39168102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04005"
                           xFract="0.94869029"
                           y3="1.97211"
                           yFract="0.43970061"
                           z3="8.74243"
                           zFract="0.39147972"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.31178"
                           xFract="0.42323219"
                           y3="1.95414"
                           yFract="0.43569403"
                           z3="10.77803"
                           zFract="0.49535989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06911"
                           xFract="0.13832346"
                           y3="0.61557"
                           yFract="0.13724716"
                           z3="5.30918"
                           zFract="0.24621266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35454"
                           xFract="0.13862813"
                           y3="2.85041"
                           yFract="0.63552592"
                           z3="5.54408"
                           zFract="0.24984655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6374"
                           xFract="0.63508402"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.5479"
                           zFract="0.25006092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93237"
                           xFract="0.63742408"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.68261"
                           zFract="0.24894624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22829"
                           xFract="0.28816711"
                           y3="1.2842"
                           yFract="0.28632456"
                           z3="7.59455"
                           zFract="0.34950541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52229"
                           xFract="0.28958774"
                           y3="3.52391"
                           yFract="0.78568912"
                           z3="7.7282"
                           zFract="0.34833254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80478"
                           xFract="0.78542344"
                           y3="1.29189"
                           yFract="0.28803912"
                           z3="7.73497"
                           zFract="0.34867882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08933"
                           xFract="0.78688296"
                           y3="3.5148"
                           yFract="0.78365796"
                           z3="8.05961"
                           zFract="0.35656637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51252"
                           xFract="0.33452859"
                           y3="1.36153"
                           yFract="0.30356601"
                           z3="11.58776"
                           zFract="0.53683433"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37292"
                           xFract="0.95234239"
                           y3="4.25939"
                           yFract="0.94967136"
                           z3="8.89178"
                           zFract="0.39085549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14253"
                           xFract="0.44178008"
                           y3="-0.24821"
                           yFract="-0.05534077"
                           z3="8.4303"
                           zFract="0.39171743"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0340"
                           xFract="0.9480382"
                           y3="1.96745"
                           yFract="0.43866162"
                           z3="8.74118"
                           zFract="0.39144602"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.32177"
                           xFract="0.42424617"
                           y3="1.9624"
                           yFract="0.43753567"
                           z3="10.79978"
                           zFract="0.49634277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05928"
                           xFract="0.13658852"
                           y3="0.61408"
                           yFract="0.13691495"
                           z3="5.3023"
                           zFract="0.24591913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34425"
                           xFract="0.1366099"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.5406"
                           zFract="0.24971173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63364"
                           xFract="0.63552881"
                           y3="0.6029"
                           yFract="0.13442227"
                           z3="5.5447"
                           zFract="0.24993851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92608"
                           xFract="0.63676446"
                           y3="2.84156"
                           yFract="0.63355273"
                           z3="5.68275"
                           zFract="0.24897935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21594"
                           xFract="0.28665911"
                           y3="1.27628"
                           yFract="0.28455872"
                           z3="7.59715"
                           zFract="0.34967686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50643"
                           xFract="0.28688694"
                           y3="3.52062"
                           yFract="0.78495559"
                           z3="7.72252"
                           zFract="0.34811599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78687"
                           xFract="0.78285053"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.73234"
                           zFract="0.34861987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07527"
                           xFract="0.78509323"
                           y3="3.50644"
                           yFract="0.78179402"
                           z3="8.0519"
                           zFract="0.35625738"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50464"
                           xFract="0.33348605"
                           y3="1.3572"
                           yFract="0.3026006"
                           z3="11.59253"
                           zFract="0.5370892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3565"
                           xFract="0.95021191"
                           y3="4.24999"
                           yFract="0.94757554"
                           z3="8.88672"
                           zFract="0.39067999"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12742"
                           xFract="0.4395208"
                           y3="-0.25417"
                           yFract="-0.05666961"
                           z3="8.43083"
                           zFract="0.39179598"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02086"
                           xFract="0.94662069"
                           y3="1.95734"
                           yFract="0.4364075"
                           z3="8.73845"
                           zFract="0.3913721"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.34347"
                           xFract="0.42644896"
                           y3="1.98034"
                           yFract="0.44153557"
                           z3="10.84701"
                           zFract="0.49847707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05331"
                           xFract="0.13562759"
                           y3="0.61234"
                           yFract="0.136527"
                           z3="5.29853"
                           zFract="0.24576151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33762"
                           xFract="0.13546474"
                           y3="2.84944"
                           yFract="0.63530965"
                           z3="5.53847"
                           zFract="0.24963248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63201"
                           xFract="0.63584896"
                           y3="0.59718"
                           yFract="0.13314694"
                           z3="5.54181"
                           zFract="0.24981651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92202"
                           xFract="0.63612836"
                           y3="2.84022"
                           yFract="0.63325396"
                           z3="5.68566"
                           zFract="0.24913051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20776"
                           xFract="0.28561411"
                           y3="1.27145"
                           yFract="0.28348182"
                           z3="7.59588"
                           zFract="0.34964865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49473"
                           xFract="0.28495928"
                           y3="3.51761"
                           yFract="0.78428448"
                           z3="7.72026"
                           zFract="0.34804821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77762"
                           xFract="0.78186299"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.73027"
                           zFract="0.348561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06695"
                           xFract="0.78378016"
                           y3="3.50378"
                           yFract="0.78120095"
                           z3="8.04742"
                           zFract="0.3560746"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50588"
                           xFract="0.33351254"
                           y3="1.35912"
                           yFract="0.30302868"
                           z3="11.59007"
                           zFract="0.53696643"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3444"
                           xFract="0.94861786"
                           y3="4.24328"
                           yFract="0.94607948"
                           z3="8.88646"
                           zFract="0.39071385"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11872"
                           xFract="0.43811094"
                           y3="-0.25662"
                           yFract="-0.05721586"
                           z3="8.43196"
                           zFract="0.39187845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01332"
                           xFract="0.94585824"
                           y3="1.95108"
                           yFract="0.43501177"
                           z3="8.73968"
                           zFract="0.39146231"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.35181"
                           xFract="0.42725057"
                           y3="1.98764"
                           yFract="0.44316317"
                           z3="10.88245"
                           zFract="0.50011179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0564"
                           xFract="0.13612502"
                           y3="0.61324"
                           yFract="0.13672767"
                           z3="5.30048"
                           zFract="0.24584303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34105"
                           xFract="0.13605789"
                           y3="2.85007"
                           yFract="0.63545011"
                           z3="5.53957"
                           zFract="0.2496734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63285"
                           xFract="0.63568261"
                           y3="0.60014"
                           yFract="0.1338069"
                           z3="5.5433"
                           zFract="0.24987939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92412"
                           xFract="0.63645772"
                           y3="2.84091"
                           yFract="0.6334078"
                           z3="5.68415"
                           zFract="0.2490521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21199"
                           xFract="0.28615423"
                           y3="1.27395"
                           yFract="0.28403922"
                           z3="7.59654"
                           zFract="0.34966339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50078"
                           xFract="0.28595567"
                           y3="3.51917"
                           yFract="0.7846323"
                           z3="7.72143"
                           zFract="0.34808332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7824"
                           xFract="0.78237284"
                           y3="1.2804"
                           yFract="0.28547731"
                           z3="7.73134"
                           zFract="0.34859143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07125"
                           xFract="0.78445821"
                           y3="3.50516"
                           yFract="0.78150863"
                           z3="8.04973"
                           zFract="0.3561688"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50524"
                           xFract="0.33349876"
                           y3="1.35813"
                           yFract="0.30280795"
                           z3="11.59134"
                           zFract="0.53702981"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35065"
                           xFract="0.94944078"
                           y3="4.24675"
                           yFract="0.94685315"
                           z3="8.88659"
                           zFract="0.39069615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12322"
                           xFract="0.43883988"
                           y3="-0.25535"
                           yFract="-0.0569327"
                           z3="8.43138"
                           zFract="0.391836"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01722"
                           xFract="0.94625349"
                           y3="1.95431"
                           yFract="0.43573193"
                           z3="8.73904"
                           zFract="0.39141548"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3475"
                           xFract="0.42683602"
                           y3="1.98387"
                           yFract="0.44232261"
                           z3="10.86414"
                           zFract="0.49926722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0549"
                           xFract="0.13599274"
                           y3="0.61182"
                           yFract="0.13641107"
                           z3="5.3002"
                           zFract="0.24583653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33907"
                           xFract="0.13592387"
                           y3="2.84783"
                           yFract="0.63495068"
                           z3="5.53903"
                           zFract="0.24965739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63225"
                           xFract="0.63562436"
                           y3="0.59962"
                           yFract="0.13369096"
                           z3="5.54171"
                           zFract="0.24980702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92218"
                           xFract="0.63598271"
                           y3="2.84181"
                           yFract="0.63360847"
                           z3="5.68724"
                           zFract="0.24920189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20837"
                           xFract="0.2856132"
                           y3="1.27252"
                           yFract="0.28372039"
                           z3="7.5934"
                           zFract="0.34952817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49598"
                           xFract="0.28525981"
                           y3="3.51708"
                           yFract="0.78416631"
                           z3="7.72208"
                           zFract="0.34813131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78143"
                           xFract="0.78259736"
                           y3="1.27669"
                           yFract="0.28465013"
                           z3="7.73053"
                           zFract="0.34856224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06805"
                           xFract="0.78380179"
                           y3="3.5055"
                           yFract="0.78158444"
                           z3="8.04886"
                           zFract="0.35613645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50378"
                           xFract="0.33327426"
                           y3="1.35761"
                           yFract="0.30269201"
                           z3="11.59232"
                           zFract="0.53708109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34501"
                           xFract="0.94867248"
                           y3="4.24385"
                           yFract="0.94620657"
                           z3="8.88923"
                           zFract="0.39084174"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12081"
                           xFract="0.4383784"
                           y3="-0.25539"
                           yFract="-0.05694162"
                           z3="8.43204"
                           zFract="0.39187414"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01498"
                           xFract="0.94601257"
                           y3="1.95258"
                           yFract="0.43534621"
                           z3="8.74149"
                           zFract="0.39154035"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.35321"
                           xFract="0.42743016"
                           y3="1.98846"
                           yFract="0.443346"
                           z3="10.87518"
                           zFract="0.49976361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05191"
                           xFract="0.1357301"
                           y3="0.60898"
                           yFract="0.13577786"
                           z3="5.29966"
                           zFract="0.24582444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33512"
                           xFract="0.13565778"
                           y3="2.84335"
                           yFract="0.63395182"
                           z3="5.53795"
                           zFract="0.24962535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63106"
                           xFract="0.6355087"
                           y3="0.59859"
                           yFract="0.13346131"
                           z3="5.53852"
                           zFract="0.24966177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91831"
                           xFract="0.6350335"
                           y3="2.84362"
                           yFract="0.63401202"
                           z3="5.69339"
                           zFract="0.24950001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20116"
                           xFract="0.28453583"
                           y3="1.26967"
                           yFract="0.28308496"
                           z3="7.58714"
                           zFract="0.34925858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48641"
                           xFract="0.28387056"
                           y3="3.51293"
                           yFract="0.78324103"
                           z3="7.72339"
                           zFract="0.34822762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7795"
                           xFract="0.78304387"
                           y3="1.26931"
                           yFract="0.28300469"
                           z3="7.72893"
                           zFract="0.34850469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06166"
                           xFract="0.78249201"
                           y3="3.50617"
                           yFract="0.78173382"
                           z3="8.04713"
                           zFract="0.3560722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50087"
                           xFract="0.33282717"
                           y3="1.35657"
                           yFract="0.30246013"
                           z3="11.59425"
                           zFract="0.53718223"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33375"
                           xFract="0.94713754"
                           y3="4.23807"
                           yFract="0.94491786"
                           z3="8.89448"
                           zFract="0.39113142"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11602"
                           xFract="0.43745901"
                           y3="-0.25545"
                           yFract="-0.056955"
                           z3="8.43337"
                           zFract="0.39195077"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01051"
                           xFract="0.94553267"
                           y3="1.94912"
                           yFract="0.43457477"
                           z3="8.74636"
                           zFract="0.39178865"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3646"
                           xFract="0.42861485"
                           y3="1.99762"
                           yFract="0.44538831"
                           z3="10.8972"
                           zFract="0.50075368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05086"
                           xFract="0.13567593"
                           y3="0.60764"
                           yFract="0.1354791"
                           z3="5.29993"
                           zFract="0.24584243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33381"
                           xFract="0.13564108"
                           y3="2.84122"
                           yFract="0.63347692"
                           z3="5.53757"
                           zFract="0.24961477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63056"
                           xFract="0.63537316"
                           y3="0.59894"
                           yFract="0.13353935"
                           z3="5.53728"
                           zFract="0.24960416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91659"
                           xFract="0.63463545"
                           y3="2.84421"
                           yFract="0.63414357"
                           z3="5.69583"
                           zFract="0.24961903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19792"
                           xFract="0.28402717"
                           y3="1.26861"
                           yFract="0.28284862"
                           z3="7.58426"
                           zFract="0.34913391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48317"
                           xFract="0.28348295"
                           y3="3.51078"
                           yFract="0.78276167"
                           z3="7.72525"
                           zFract="0.34832825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77941"
                           xFract="0.78326747"
                           y3="1.26714"
                           yFract="0.28252087"
                           z3="7.72902"
                           zFract="0.34851282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05828"
                           xFract="0.78196184"
                           y3="3.50506"
                           yFract="0.78148634"
                           z3="8.04721"
                           zFract="0.35608758"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50155"
                           xFract="0.33284202"
                           y3="1.35762"
                           yFract="0.30269424"
                           z3="11.59338"
                           zFract="0.53713749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3291"
                           xFract="0.94649067"
                           y3="4.2358"
                           yFract="0.94441174"
                           z3="8.89789"
                           zFract="0.39130941"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11393"
                           xFract="0.43703719"
                           y3="-0.25529"
                           yFract="-0.05691932"
                           z3="8.4334"
                           zFract="0.39195795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00872"
                           xFract="0.94526546"
                           y3="1.94841"
                           yFract="0.43441647"
                           z3="8.74804"
                           zFract="0.39187421"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.36781"
                           xFract="0.42894112"
                           y3="2.00027"
                           yFract="0.44597915"
                           z3="10.90805"
                           zFract="0.50125156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05037"
                           xFract="0.13564895"
                           y3="0.60703"
                           yFract="0.13534309"
                           z3="5.30006"
                           zFract="0.245851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33321"
                           xFract="0.13563393"
                           y3="2.84024"
                           yFract="0.63325842"
                           z3="5.53739"
                           zFract="0.24960965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63033"
                           xFract="0.63531203"
                           y3="0.59909"
                           yFract="0.13357279"
                           z3="5.53671"
                           zFract="0.2495777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91579"
                           xFract="0.6344508"
                           y3="2.84448"
                           yFract="0.63420377"
                           z3="5.69696"
                           zFract="0.24967416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19643"
                           xFract="0.28379353"
                           y3="1.26812"
                           yFract="0.28273937"
                           z3="7.58294"
                           zFract="0.34907679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48168"
                           xFract="0.28330484"
                           y3="3.50979"
                           yFract="0.78254094"
                           z3="7.7261"
                           zFract="0.34837428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77936"
                           xFract="0.78336887"
                           y3="1.26614"
                           yFract="0.28229791"
                           z3="7.72906"
                           zFract="0.34851652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05672"
                           xFract="0.78171689"
                           y3="3.50455"
                           yFract="0.78137263"
                           z3="8.04724"
                           zFract="0.35609435"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50186"
                           xFract="0.33284864"
                           y3="1.3581"
                           yFract="0.30280126"
                           z3="11.59298"
                           zFract="0.53711693"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32696"
                           xFract="0.94619356"
                           y3="4.23475"
                           yFract="0.94417764"
                           z3="8.89946"
                           zFract="0.39139136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11298"
                           xFract="0.43684575"
                           y3="-0.25522"
                           yFract="-0.05690372"
                           z3="8.43341"
                           zFract="0.39196104"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00789"
                           xFract="0.94514054"
                           y3="1.94809"
                           yFract="0.43434512"
                           z3="8.74881"
                           zFract="0.39191344"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.36929"
                           xFract="0.42909286"
                           y3="2.00148"
                           yFract="0.44624893"
                           z3="10.91304"
                           zFract="0.50148055"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04962"
                           xFract="0.13563611"
                           y3="0.60584"
                           yFract="0.13507777"
                           z3="5.30064"
                           zFract="0.24588249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33242"
                           xFract="0.13565223"
                           y3="2.8387"
                           yFract="0.63291506"
                           z3="5.53718"
                           zFract="0.2496046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63002"
                           xFract="0.6351577"
                           y3="0.59994"
                           yFract="0.13376231"
                           z3="5.53605"
                           zFract="0.24954606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91433"
                           xFract="0.63416299"
                           y3="2.84453"
                           yFract="0.63421492"
                           z3="5.69849"
                           zFract="0.24975043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1939"
                           xFract="0.28338659"
                           y3="1.26738"
                           yFract="0.28257438"
                           z3="7.58076"
                           zFract="0.34898254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47976"
                           xFract="0.28316244"
                           y3="3.50773"
                           yFract="0.78208164"
                           z3="7.72901"
                           zFract="0.34852047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77941"
                           xFract="0.78347627"
                           y3="1.26526"
                           yFract="0.28210171"
                           z3="7.73014"
                           zFract="0.34856877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05346"
                           xFract="0.78134541"
                           y3="3.50222"
                           yFract="0.78085313"
                           z3="8.04829"
                           zFract="0.35615715"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50099"
                           xFract="0.33269377"
                           y3="1.35798"
                           yFract="0.30277451"
                           z3="11.59338"
                           zFract="0.53713851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32336"
                           xFract="0.94567861"
                           y3="4.23312"
                           yFract="0.94381421"
                           z3="8.90319"
                           zFract="0.39158034"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11101"
                           xFract="0.43643379"
                           y3="-0.25494"
                           yFract="-0.05684129"
                           z3="8.43279"
                           zFract="0.39193703"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00648"
                           xFract="0.94485573"
                           y3="1.9482"
                           yFract="0.43436965"
                           z3="8.74958"
                           zFract="0.39195363"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3738"
                           xFract="0.42957383"
                           y3="2.0050"
                           yFract="0.44703375"
                           z3="10.92099"
                           zFract="0.50183649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04896"
                           xFract="0.13562402"
                           y3="0.6048"
                           yFract="0.13484589"
                           z3="5.30115"
                           zFract="0.24591018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33172"
                           xFract="0.13566684"
                           y3="2.83735"
                           yFract="0.63261407"
                           z3="5.53701"
                           zFract="0.24960086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62974"
                           xFract="0.63502138"
                           y3="0.60068"
                           yFract="0.1339273"
                           z3="5.53547"
                           zFract="0.24951828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91306"
                           xFract="0.63391191"
                           y3="2.84458"
                           yFract="0.63422606"
                           z3="5.69983"
                           zFract="0.24981719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19169"
                           xFract="0.28303263"
                           y3="1.26672"
                           yFract="0.28242723"
                           z3="7.57886"
                           zFract="0.34890043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47809"
                           xFract="0.28303949"
                           y3="3.50593"
                           yFract="0.78168031"
                           z3="7.73155"
                           zFract="0.34864806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77945"
                           xFract="0.78356952"
                           y3="1.26449"
                           yFract="0.28193003"
                           z3="7.73109"
                           zFract="0.34861473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0506"
                           xFract="0.78101794"
                           y3="3.50019"
                           yFract="0.78040052"
                           z3="8.0492"
                           zFract="0.3562117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50022"
                           xFract="0.33255713"
                           y3="1.35787"
                           yFract="0.30274998"
                           z3="11.59373"
                           zFract="0.53715741"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32022"
                           xFract="0.94522926"
                           y3="4.2317"
                           yFract="0.94349761"
                           z3="8.90646"
                           zFract="0.39174595"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10929"
                           xFract="0.4360735"
                           y3="-0.25469"
                           yFract="-0.05678555"
                           z3="8.43225"
                           zFract="0.39191611"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00524"
                           xFract="0.9446049"
                           y3="1.9483"
                           yFract="0.43439194"
                           z3="8.75025"
                           zFract="0.39198864"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37774"
                           xFract="0.42999348"
                           y3="2.00808"
                           yFract="0.44772046"
                           z3="10.92794"
                           zFract="0.50214767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04867"
                           xFract="0.13560905"
                           y3="0.60443"
                           yFract="0.1347634"
                           z3="5.30161"
                           zFract="0.24593333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33155"
                           xFract="0.13558177"
                           y3="2.83782"
                           yFract="0.63271886"
                           z3="5.5373"
                           zFract="0.24961424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62983"
                           xFract="0.6350099"
                           y3="0.60094"
                           yFract="0.13398527"
                           z3="5.53607"
                           zFract="0.24954588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91287"
                           xFract="0.63393515"
                           y3="2.84404"
                           yFract="0.63410566"
                           z3="5.69948"
                           zFract="0.24980214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19209"
                           xFract="0.28314551"
                           y3="1.2664"
                           yFract="0.28235588"
                           z3="7.5788"
                           zFract="0.34889699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47764"
                           xFract="0.28300803"
                           y3="3.50543"
                           yFract="0.78156883"
                           z3="7.73355"
                           zFract="0.34874449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77845"
                           xFract="0.78341173"
                           y3="1.26417"
                           yFract="0.28185868"
                           z3="7.73253"
                           zFract="0.34868604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05049"
                           xFract="0.78107775"
                           y3="3.49946"
                           yFract="0.78023776"
                           z3="8.0504"
                           zFract="0.35626982"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50044"
                           xFract="0.33255301"
                           y3="1.35829"
                           yFract="0.30284363"
                           z3="11.59338"
                           zFract="0.53713957"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3195"
                           xFract="0.94510339"
                           y3="4.23158"
                           yFract="0.94347085"
                           z3="8.90781"
                           zFract="0.39181188"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10835"
                           xFract="0.43586179"
                           y3="-0.25442"
                           yFract="-0.05672535"
                           z3="8.4316"
                           zFract="0.39188773"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00494"
                           xFract="0.94451913"
                           y3="1.94855"
                           yFract="0.43444768"
                           z3="8.75008"
                           zFract="0.39198107"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.37902"
                           xFract="0.43013765"
                           y3="2.00901"
                           yFract="0.44792781"
                           z3="10.93085"
                           zFract="0.50227963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04779"
                           xFract="0.13556331"
                           y3="0.60331"
                           yFract="0.13451368"
                           z3="5.30298"
                           zFract="0.24600233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33106"
                           xFract="0.13533266"
                           y3="2.83921"
                           yFract="0.63302877"
                           z3="5.53817"
                           zFract="0.24965435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63012"
                           xFract="0.63497934"
                           y3="0.60172"
                           yFract="0.13415918"
                           z3="5.53788"
                           zFract="0.24962908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91231"
                           xFract="0.63400569"
                           y3="2.84243"
                           yFract="0.6337467"
                           z3="5.69846"
                           zFract="0.24975835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19327"
                           xFract="0.28347914"
                           y3="1.26545"
                           yFract="0.28214407"
                           z3="7.57863"
                           zFract="0.34888715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47629"
                           xFract="0.28291252"
                           y3="3.50394"
                           yFract="0.78123662"
                           z3="7.73955"
                           zFract="0.34903377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77544"
                           xFract="0.78293532"
                           y3="1.26322"
                           yFract="0.28164687"
                           z3="7.73687"
                           zFract="0.34890095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05013"
                           xFract="0.78124805"
                           y3="3.4973"
                           yFract="0.77975617"
                           z3="8.05403"
                           zFract="0.35644562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.5011"
                           xFract="0.33254178"
                           y3="1.35954"
                           yFract="0.30312232"
                           z3="11.59234"
                           zFract="0.53708655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31735"
                           xFract="0.94472549"
                           y3="4.23124"
                           yFract="0.94339505"
                           z3="8.91188"
                           zFract="0.39201055"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10553"
                           xFract="0.43522775"
                           y3="-0.25362"
                           yFract="-0.05654698"
                           z3="8.42967"
                           zFract="0.39180353"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00405"
                           xFract="0.94426488"
                           y3="1.94929"
                           yFract="0.43461267"
                           z3="8.74958"
                           zFract="0.39195883"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38283"
                           xFract="0.43056326"
                           y3="2.01181"
                           yFract="0.4485521"
                           z3="10.93957"
                           zFract="0.5026751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04765"
                           xFract="0.13555845"
                           y3="0.60311"
                           yFract="0.13446909"
                           z3="5.30354"
                           zFract="0.24602947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33093"
                           xFract="0.13522868"
                           y3="2.83992"
                           yFract="0.63318707"
                           z3="5.53868"
                           zFract="0.24967759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6301"
                           xFract="0.63497436"
                           y3="0.60173"
                           yFract="0.1341614"
                           z3="5.53866"
                           zFract="0.2496659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9123"
                           xFract="0.63406373"
                           y3="2.84189"
                           yFract="0.6336263"
                           z3="5.69824"
                           zFract="0.24974891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19372"
                           xFract="0.28357836"
                           y3="1.26534"
                           yFract="0.28211954"
                           z3="7.57885"
                           zFract="0.34889641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47587"
                           xFract="0.28287241"
                           y3="3.50357"
                           yFract="0.78115413"
                           z3="7.74123"
                           zFract="0.34911481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7745"
                           xFract="0.78278247"
                           y3="1.26296"
                           yFract="0.2815889"
                           z3="7.73838"
                           zFract="0.34897529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05032"
                           xFract="0.78131144"
                           y3="3.49706"
                           yFract="0.77970266"
                           z3="8.05515"
                           zFract="0.35649828"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50032"
                           xFract="0.33242653"
                           y3="1.35922"
                           yFract="0.30305098"
                           z3="11.59282"
                           zFract="0.53711196"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31699"
                           xFract="0.94464701"
                           y3="4.23132"
                           yFract="0.94341289"
                           z3="8.91326"
                           zFract="0.39207652"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10481"
                           xFract="0.43506078"
                           y3="-0.25337"
                           yFract="-0.05649124"
                           z3="8.42926"
                           zFract="0.39178586"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00394"
                           xFract="0.94425139"
                           y3="1.94922"
                           yFract="0.43459707"
                           z3="8.74944"
                           zFract="0.39195266"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38515"
                           xFract="0.43082742"
                           y3="2.01347"
                           yFract="0.44892221"
                           z3="10.94141"
                           zFract="0.50275239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04759"
                           xFract="0.13555685"
                           y3="0.60302"
                           yFract="0.13444902"
                           z3="5.30379"
                           zFract="0.24604158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33087"
                           xFract="0.13518265"
                           y3="2.84023"
                           yFract="0.63325619"
                           z3="5.53892"
                           zFract="0.24968856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63009"
                           xFract="0.63497243"
                           y3="0.60173"
                           yFract="0.1341614"
                           z3="5.53901"
                           zFract="0.24968243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91229"
                           xFract="0.63408845"
                           y3="2.84165"
                           yFract="0.63357279"
                           z3="5.69814"
                           zFract="0.24974463"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19392"
                           xFract="0.28362258"
                           y3="1.26529"
                           yFract="0.28210839"
                           z3="7.57895"
                           zFract="0.34890063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47568"
                           xFract="0.28285456"
                           y3="3.5034"
                           yFract="0.78111622"
                           z3="7.74198"
                           zFract="0.34915101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77407"
                           xFract="0.78271155"
                           y3="1.26285"
                           yFract="0.28156437"
                           z3="7.73906"
                           zFract="0.34900877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05041"
                           xFract="0.78133994"
                           y3="3.49696"
                           yFract="0.77968037"
                           z3="8.05566"
                           zFract="0.35652223"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.49998"
                           xFract="0.33237634"
                           y3="1.35908"
                           yFract="0.30301976"
                           z3="11.59304"
                           zFract="0.53712355"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31683"
                           xFract="0.94461275"
                           y3="4.23135"
                           yFract="0.94341957"
                           z3="8.91388"
                           zFract="0.39210617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10448"
                           xFract="0.43498477"
                           y3="-0.25326"
                           yFract="-0.05646672"
                           z3="8.42908"
                           zFract="0.39177814"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00389"
                           xFract="0.94424506"
                           y3="1.94919"
                           yFract="0.43459038"
                           z3="8.74938"
                           zFract="0.39195002"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38619"
                           xFract="0.43094519"
                           y3="2.01422"
                           yFract="0.44908943"
                           z3="10.94225"
                           zFract="0.50278774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04761"
                           xFract="0.13555739"
                           y3="0.60305"
                           yFract="0.13445571"
                           z3="5.30371"
                           zFract="0.2460377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33089"
                           xFract="0.13519762"
                           y3="2.84013"
                           yFract="0.63323389"
                           z3="5.53884"
                           zFract="0.2496849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63009"
                           xFract="0.63497243"
                           y3="0.60173"
                           yFract="0.1341614"
                           z3="5.5389"
                           zFract="0.24967724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91229"
                           xFract="0.63407957"
                           y3="2.84173"
                           yFract="0.63359063"
                           z3="5.69817"
                           zFract="0.24974591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19386"
                           xFract="0.28360987"
                           y3="1.2653"
                           yFract="0.28211062"
                           z3="7.57892"
                           zFract="0.34889937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47574"
                           xFract="0.2828606"
                           y3="3.50345"
                           yFract="0.78112737"
                           z3="7.74174"
                           zFract="0.34913943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77421"
                           xFract="0.78273529"
                           y3="1.26288"
                           yFract="0.28157106"
                           z3="7.73884"
                           zFract="0.34899795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05038"
                           xFract="0.78133081"
                           y3="3.49699"
                           yFract="0.77968705"
                           z3="8.0555"
                           zFract="0.35651472"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50009"
                           xFract="0.33239317"
                           y3="1.35912"
                           yFract="0.30302868"
                           z3="11.59297"
                           zFract="0.53711987"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31688"
                           xFract="0.94462352"
                           y3="4.23134"
                           yFract="0.94341734"
                           z3="8.91368"
                           zFract="0.39209661"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10458"
                           xFract="0.43500854"
                           y3="-0.2533"
                           yFract="-0.05647563"
                           z3="8.42914"
                           zFract="0.39178075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00391"
                           xFract="0.94424781"
                           y3="1.9492"
                           yFract="0.43459261"
                           z3="8.7494"
                           zFract="0.39195089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38586"
                           xFract="0.43090804"
                           y3="2.01398"
                           yFract="0.44903592"
                           z3="10.94198"
                           zFract="0.50277637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04772"
                           xFract="0.13557421"
                           y3="0.60309"
                           yFract="0.13446463"
                           z3="5.30417"
                           zFract="0.24605901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33083"
                           xFract="0.13512161"
                           y3="2.84071"
                           yFract="0.63336321"
                           z3="5.53937"
                           zFract="0.24970909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62994"
                           xFract="0.63496786"
                           y3="0.60151"
                           yFract="0.13411235"
                           z3="5.53949"
                           zFract="0.24970586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91244"
                           xFract="0.63414078"
                           y3="2.84144"
                           yFract="0.63352597"
                           z3="5.69831"
                           zFract="0.24975256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19402"
                           xFract="0.28362414"
                           y3="1.26545"
                           yFract="0.28214407"
                           z3="7.57927"
                           zFract="0.34891516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47548"
                           xFract="0.28282478"
                           y3="3.50332"
                           yFract="0.78109839"
                           z3="7.74244"
                           zFract="0.3491734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77377"
                           xFract="0.782658"
                           y3="1.26281"
                           yFract="0.28155545"
                           z3="7.7398"
                           zFract="0.3490446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05066"
                           xFract="0.78135273"
                           y3="3.49728"
                           yFract="0.77975171"
                           z3="8.05609"
                           zFract="0.35654125"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50026"
                           xFract="0.33239271"
                           y3="1.35942"
                           yFract="0.30309557"
                           z3="11.59286"
                           zFract="0.53711369"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31697"
                           xFract="0.9446176"
                           y3="4.23155"
                           yFract="0.94346417"
                           z3="8.91468"
                           zFract="0.39214315"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10437"
                           xFract="0.43495462"
                           y3="-0.25318"
                           yFract="-0.05644888"
                           z3="8.42917"
                           zFract="0.39178257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00402"
                           xFract="0.94431128"
                           y3="1.94882"
                           yFract="0.43450788"
                           z3="8.74938"
                           zFract="0.39195027"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3868"
                           xFract="0.4310198"
                           y3="2.01461"
                           yFract="0.44917639"
                           z3="10.94343"
                           zFract="0.50284097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04803"
                           xFract="0.1356197"
                           y3="0.60322"
                           yFract="0.13449361"
                           z3="5.30556"
                           zFract="0.24612343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33064"
                           xFract="0.13489274"
                           y3="2.84244"
                           yFract="0.63374893"
                           z3="5.54094"
                           zFract="0.24978077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62947"
                           xFract="0.6349503"
                           y3="0.60085"
                           yFract="0.1339652"
                           z3="5.54129"
                           zFract="0.24979319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91289"
                           xFract="0.63432218"
                           y3="2.84059"
                           yFract="0.63333645"
                           z3="5.69871"
                           zFract="0.24977154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19453"
                           xFract="0.28367609"
                           y3="1.26587"
                           yFract="0.28223771"
                           z3="7.58035"
                           zFract="0.34896391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47473"
                           xFract="0.28272421"
                           y3="3.50292"
                           yFract="0.7810092"
                           z3="7.74456"
                           zFract="0.34927619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77246"
                           xFract="0.78243139"
                           y3="1.26257"
                           yFract="0.28150194"
                           z3="7.74269"
                           zFract="0.34918504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05149"
                           xFract="0.78141768"
                           y3="3.49814"
                           yFract="0.77994346"
                           z3="8.05787"
                           zFract="0.35662134"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50076"
                           xFract="0.33238942"
                           y3="1.36032"
                           yFract="0.30329623"
                           z3="11.59252"
                           zFract="0.53709471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31722"
                           xFract="0.94459596"
                           y3="4.23218"
                           yFract="0.94360463"
                           z3="8.91768"
                           zFract="0.39228283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10371"
                           xFract="0.43478815"
                           y3="-0.25283"
                           yFract="-0.05637084"
                           z3="8.42927"
                           zFract="0.3917886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00435"
                           xFract="0.94449836"
                           y3="1.94771"
                           yFract="0.4342604"
                           z3="8.74932"
                           zFract="0.39194834"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.38963"
                           xFract="0.43136035"
                           y3="2.01647"
                           yFract="0.44959109"
                           z3="10.94778"
                           zFract="0.5030348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04866"
                           xFract="0.13571373"
                           y3="0.60347"
                           yFract="0.13454935"
                           z3="5.30833"
                           zFract="0.2462518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33026"
                           xFract="0.13443499"
                           y3="2.8459"
                           yFract="0.63452037"
                           z3="5.54408"
                           zFract="0.24992414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62855"
                           xFract="0.63491904"
                           y3="0.59953"
                           yFract="0.13367089"
                           z3="5.54488"
                           zFract="0.24996732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91379"
                           xFract="0.63468609"
                           y3="2.83888"
                           yFract="0.63295519"
                           z3="5.69951"
                           zFract="0.24980952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19554"
                           xFract="0.28377584"
                           y3="1.26673"
                           yFract="0.28242946"
                           z3="7.58251"
                           zFract="0.3490614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47321"
                           xFract="0.28252031"
                           y3="3.50211"
                           yFract="0.78082861"
                           z3="7.74878"
                           zFract="0.3494809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76982"
                           xFract="0.78197209"
                           y3="1.26211"
                           yFract="0.28139938"
                           z3="7.74847"
                           zFract="0.34946595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05314"
                           xFract="0.78154565"
                           y3="3.49986"
                           yFract="0.78032695"
                           z3="8.06143"
                           zFract="0.35678156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50177"
                           xFract="0.33238588"
                           y3="1.36211"
                           yFract="0.30369533"
                           z3="11.59185"
                           zFract="0.53705722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31771"
                           xFract="0.94455076"
                           y3="4.23344"
                           yFract="0.94388556"
                           z3="8.92368"
                           zFract="0.39256221"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1024"
                           xFract="0.43445603"
                           y3="-0.25212"
                           yFract="-0.05621254"
                           z3="8.42948"
                           zFract="0.3918011"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00501"
                           xFract="0.94487474"
                           y3="1.94547"
                           yFract="0.43376097"
                           z3="8.74921"
                           zFract="0.39194499"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39528"
                           xFract="0.43203729"
                           y3="2.02021"
                           yFract="0.45042496"
                           z3="10.95647"
                           zFract="0.50342198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04828"
                           xFract="0.13565693"
                           y3="0.60332"
                           yFract="0.13451591"
                           z3="5.30664"
                           zFract="0.24617347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3305"
                           xFract="0.13471574"
                           y3="2.84379"
                           yFract="0.63404993"
                           z3="5.54216"
                           zFract="0.24983645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62911"
                           xFract="0.63493734"
                           y3="0.60034"
                           yFract="0.13385149"
                           z3="5.54269"
                           zFract="0.24986109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91324"
                           xFract="0.63446314"
                           y3="2.83993"
                           yFract="0.6331893"
                           z3="5.69902"
                           zFract="0.24978625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19492"
                           xFract="0.28371373"
                           y3="1.26621"
                           yFract="0.28231352"
                           z3="7.58119"
                           zFract="0.34900182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47413"
                           xFract="0.28264375"
                           y3="3.5026"
                           yFract="0.78093786"
                           z3="7.7462"
                           zFract="0.34935579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77143"
                           xFract="0.78225225"
                           y3="1.26239"
                           yFract="0.28146181"
                           z3="7.74494"
                           zFract="0.3492944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05213"
                           xFract="0.781467"
                           y3="3.49881"
                           yFract="0.78009284"
                           z3="8.05925"
                           zFract="0.35668344"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50115"
                           xFract="0.33238819"
                           y3="1.36101"
                           yFract="0.30345007"
                           z3="11.59226"
                           zFract="0.53708018"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31741"
                           xFract="0.94457828"
                           y3="4.23267"
                           yFract="0.94371388"
                           z3="8.92002"
                           zFract="0.39239179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1032"
                           xFract="0.43465845"
                           y3="-0.25255"
                           yFract="-0.05630842"
                           z3="8.42935"
                           zFract="0.39179338"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0046"
                           xFract="0.94464443"
                           y3="1.94683"
                           yFract="0.43406419"
                           z3="8.74928"
                           zFract="0.3919472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39183"
                           xFract="0.43162352"
                           y3="2.01793"
                           yFract="0.44991661"
                           z3="10.95116"
                           zFract="0.50318538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04861"
                           xFract="0.13568075"
                           y3="0.60368"
                           yFract="0.13459618"
                           z3="5.30696"
                           zFract="0.246187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33071"
                           xFract="0.134753"
                           y3="2.84382"
                           yFract="0.63405661"
                           z3="5.54257"
                           zFract="0.24985512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62878"
                           xFract="0.63487132"
                           y3="0.60036"
                           yFract="0.13385595"
                           z3="5.54299"
                           zFract="0.24987615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9132"
                           xFract="0.63446874"
                           y3="2.83981"
                           yFract="0.63316255"
                           z3="5.70011"
                           zFract="0.24983796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1944"
                           xFract="0.28355989"
                           y3="1.26669"
                           yFract="0.28242054"
                           z3="7.5817"
                           zFract="0.34902657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47455"
                           xFract="0.28269829"
                           y3="3.50284"
                           yFract="0.78099137"
                           z3="7.74611"
                           zFract="0.34934993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77195"
                           xFract="0.78229948"
                           y3="1.26287"
                           yFract="0.28156883"
                           z3="7.74554"
                           zFract="0.34932039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05176"
                           xFract="0.78139214"
                           y3="3.49884"
                           yFract="0.78009953"
                           z3="8.05968"
                           zFract="0.35670474"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50194"
                           xFract="0.33246095"
                           y3="1.36173"
                           yFract="0.30361061"
                           z3="11.59203"
                           zFract="0.53706585"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31791"
                           xFract="0.94464162"
                           y3="4.23297"
                           yFract="0.94378077"
                           z3="8.92154"
                           zFract="0.39246151"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10364"
                           xFract="0.43475018"
                           y3="-0.25261"
                           yFract="-0.05632179"
                           z3="8.43009"
                           zFract="0.3918271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00497"
                           xFract="0.94474706"
                           y3="1.94655"
                           yFract="0.43400177"
                           z3="8.74958"
                           zFract="0.39196075"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39267"
                           xFract="0.43173372"
                           y3="2.0184"
                           yFract="0.4500214"
                           z3="10.95293"
                           zFract="0.50326562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04878"
                           xFract="0.13569251"
                           y3="0.60387"
                           yFract="0.13463854"
                           z3="5.30713"
                           zFract="0.24619421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33082"
                           xFract="0.13477205"
                           y3="2.84384"
                           yFract="0.63406107"
                           z3="5.54279"
                           zFract="0.24986514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6286"
                           xFract="0.63483541"
                           y3="0.60037"
                           yFract="0.13385818"
                           z3="5.54314"
                           zFract="0.24988373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91318"
                           xFract="0.63447265"
                           y3="2.83974"
                           yFract="0.63314694"
                           z3="5.70068"
                           zFract="0.24986501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19413"
                           xFract="0.28347881"
                           y3="1.26695"
                           yFract="0.28247851"
                           z3="7.58196"
                           zFract="0.34903917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47478"
                           xFract="0.28272832"
                           y3="3.50297"
                           yFract="0.78102035"
                           z3="7.74606"
                           zFract="0.34934669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77223"
                           xFract="0.78232473"
                           y3="1.26313"
                           yFract="0.2816268"
                           z3="7.74585"
                           zFract="0.34933376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05157"
                           xFract="0.7813543"
                           y3="3.49885"
                           yFract="0.78010176"
                           z3="8.05991"
                           zFract="0.35671611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50236"
                           xFract="0.33249884"
                           y3="1.36212"
                           yFract="0.30369756"
                           z3="11.59191"
                           zFract="0.53705833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31817"
                           xFract="0.94467412"
                           y3="4.23313"
                           yFract="0.94381644"
                           z3="8.92235"
                           zFract="0.39249869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10387"
                           xFract="0.43479798"
                           y3="-0.25264"
                           yFract="-0.05632848"
                           z3="8.43049"
                           zFract="0.39184534"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00516"
                           xFract="0.94480045"
                           y3="1.9464"
                           yFract="0.43396832"
                           z3="8.74975"
                           zFract="0.39196846"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39311"
                           xFract="0.43179102"
                           y3="2.01865"
                           yFract="0.45007714"
                           z3="10.95387"
                           zFract="0.50330826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04913"
                           xFract="0.13571686"
                           y3="0.60426"
                           yFract="0.13472549"
                           z3="5.30747"
                           zFract="0.24620858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33104"
                           xFract="0.13481014"
                           y3="2.84388"
                           yFract="0.63406999"
                           z3="5.54323"
                           zFract="0.24988519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62825"
                           xFract="0.63476442"
                           y3="0.6004"
                           yFract="0.13386487"
                           z3="5.54346"
                           zFract="0.24989978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91313"
                           xFract="0.63447631"
                           y3="2.83962"
                           yFract="0.63312018"
                           z3="5.70184"
                           zFract="0.24992005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19357"
                           xFract="0.28331391"
                           y3="1.26746"
                           yFract="0.28259222"
                           z3="7.5825"
                           zFract="0.3490654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47522"
                           xFract="0.28278451"
                           y3="3.50323"
                           yFract="0.78107832"
                           z3="7.74597"
                           zFract="0.34934074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77278"
                           xFract="0.78237553"
                           y3="1.26363"
                           yFract="0.28173828"
                           z3="7.74649"
                           zFract="0.34936152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05118"
                           xFract="0.78127557"
                           y3="3.49888"
                           yFract="0.78010845"
                           z3="8.06037"
                           zFract="0.35673888"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50319"
                           xFract="0.33257489"
                           y3="1.36288"
                           yFract="0.30386701"
                           z3="11.59166"
                           zFract="0.53704288"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3187"
                           xFract="0.94474215"
                           y3="4.23344"
                           yFract="0.94388556"
                           z3="8.92397"
                           zFract="0.39257302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10434"
                           xFract="0.43489551"
                           y3="-0.2527"
                           yFract="-0.05634186"
                           z3="8.43127"
                           zFract="0.39188087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00555"
                           xFract="0.94490916"
                           y3="1.9461"
                           yFract="0.43390143"
                           z3="8.75007"
                           zFract="0.39198293"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.3940"
                           xFract="0.43190755"
                           y3="2.01915"
                           yFract="0.45018862"
                           z3="10.95574"
                           zFract="0.50339302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04895"
                           xFract="0.13570538"
                           y3="0.60405"
                           yFract="0.13467867"
                           z3="5.30729"
                           zFract="0.24620096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33092"
                           xFract="0.13478916"
                           y3="2.84386"
                           yFract="0.63406553"
                           z3="5.5430"
                           zFract="0.24987472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62843"
                           xFract="0.63480033"
                           y3="0.60039"
                           yFract="0.13386264"
                           z3="5.54329"
                           zFract="0.24989126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91316"
                           xFract="0.63447544"
                           y3="2.83968"
                           yFract="0.63313356"
                           z3="5.70122"
                           zFract="0.24989063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19387"
                           xFract="0.28340189"
                           y3="1.26719"
                           yFract="0.28253202"
                           z3="7.58222"
                           zFract="0.34905178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47499"
                           xFract="0.28275559"
                           y3="3.50309"
                           yFract="0.78104711"
                           z3="7.74602"
                           zFract="0.349344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77249"
                           xFract="0.78234945"
                           y3="1.26336"
                           yFract="0.28167808"
                           z3="7.74615"
                           zFract="0.34934677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05139"
                           xFract="0.78131839"
                           y3="3.49886"
                           yFract="0.78010399"
                           z3="8.06013"
                           zFract="0.35672699"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50275"
                           xFract="0.33253536"
                           y3="1.36247"
                           yFract="0.3037756"
                           z3="11.59179"
                           zFract="0.53705096"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31842"
                           xFract="0.9447069"
                           y3="4.23327"
                           yFract="0.94384766"
                           z3="8.92311"
                           zFract="0.39253357"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10409"
                           xFract="0.43484384"
                           y3="-0.25267"
                           yFract="-0.05633517"
                           z3="8.43086"
                           zFract="0.39186221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00535"
                           xFract="0.94485273"
                           y3="1.94626"
                           yFract="0.43393711"
                           z3="8.7499"
                           zFract="0.39197522"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39353"
                           xFract="0.43184667"
                           y3="2.01888"
                           yFract="0.45012842"
                           z3="10.95475"
                           zFract="0.50334815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04908"
                           xFract="0.13571053"
                           y3="0.60423"
                           yFract="0.1347188"
                           z3="5.30738"
                           zFract="0.24620453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33104"
                           xFract="0.13481569"
                           y3="2.84383"
                           yFract="0.63405884"
                           z3="5.54315"
                           zFract="0.2498815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62831"
                           xFract="0.63477269"
                           y3="0.60043"
                           yFract="0.13387156"
                           z3="5.54339"
                           zFract="0.24989625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91312"
                           xFract="0.63447104"
                           y3="2.83965"
                           yFract="0.63312687"
                           z3="5.70173"
                           zFract="0.24991484"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19367"
                           xFract="0.2833399"
                           y3="1.2674"
                           yFract="0.28257884"
                           z3="7.58245"
                           zFract="0.34906285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47518"
                           xFract="0.28277011"
                           y3="3.50329"
                           yFract="0.7810917"
                           z3="7.74593"
                           zFract="0.34933887"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77275"
                           xFract="0.78238084"
                           y3="1.26353"
                           yFract="0.28171599"
                           z3="7.74636"
                           zFract="0.34935564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05129"
                           xFract="0.78129128"
                           y3="3.49893"
                           yFract="0.7801196"
                           z3="8.06034"
                           zFract="0.35673706"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.5028"
                           xFract="0.33253392"
                           y3="1.36257"
                           yFract="0.30379789"
                           z3="11.59196"
                           zFract="0.53705866"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31866"
                           xFract="0.94473997"
                           y3="4.23339"
                           yFract="0.94387441"
                           z3="8.92374"
                           zFract="0.39256238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10434"
                           xFract="0.43489551"
                           y3="-0.2527"
                           yFract="-0.05634186"
                           z3="8.43127"
                           zFract="0.39188087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00553"
                           xFract="0.94489641"
                           y3="1.94618"
                           yFract="0.43391927"
                           z3="8.75013"
                           zFract="0.39198568"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39427"
                           xFract="0.43193754"
                           y3="2.01935"
                           yFract="0.45023322"
                           z3="10.9553"
                           zFract="0.50337116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="0.13572706"
                           y3="0.60476"
                           yFract="0.13483697"
                           z3="5.30764"
                           zFract="0.24621478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33138"
                           xFract="0.1348892"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.54358"
                           zFract="0.24990091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62793"
                           xFract="0.63468478"
                           y3="0.60056"
                           yFract="0.13390054"
                           z3="5.54371"
                           zFract="0.24991222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91302"
                           xFract="0.63446059"
                           y3="2.83957"
                           yFract="0.63310904"
                           z3="5.70327"
                           zFract="0.24998787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19307"
                           xFract="0.28315505"
                           y3="1.26802"
                           yFract="0.28271707"
                           z3="7.58314"
                           zFract="0.34909608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47575"
                           xFract="0.28281367"
                           y3="3.50389"
                           yFract="0.78122547"
                           z3="7.74568"
                           zFract="0.34932444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77354"
                           xFract="0.78247804"
                           y3="1.26403"
                           yFract="0.28182747"
                           z3="7.74699"
                           zFract="0.34938223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05101"
                           xFract="0.78121382"
                           y3="3.49914"
                           yFract="0.78016642"
                           z3="8.06099"
                           zFract="0.35676817"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50296"
                           xFract="0.33253487"
                           y3="1.36284"
                           yFract="0.30385809"
                           z3="11.59246"
                           zFract="0.53708133"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31937"
                           xFract="0.94483836"
                           y3="4.23374"
                           yFract="0.94395245"
                           z3="8.92565"
                           zFract="0.3926498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1051"
                           xFract="0.43505132"
                           y3="-0.25278"
                           yFract="-0.0563597"
                           z3="8.43249"
                           zFract="0.39193633"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00607"
                           xFract="0.94502524"
                           y3="1.94596"
                           yFract="0.43387022"
                           z3="8.75082"
                           zFract="0.39201702"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39648"
                           xFract="0.4322082"
                           y3="2.02076"
                           yFract="0.45054759"
                           z3="10.95695"
                           zFract="0.50344023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04955"
                           xFract="0.13573031"
                           y3="0.60487"
                           yFract="0.1348615"
                           z3="5.30769"
                           zFract="0.24621672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33145"
                           xFract="0.13490495"
                           y3="2.84374"
                           yFract="0.63403878"
                           z3="5.54367"
                           zFract="0.24990498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62785"
                           xFract="0.63466598"
                           y3="0.60059"
                           yFract="0.13390723"
                           z3="5.54377"
                           zFract="0.24991523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9130"
                           xFract="0.63445895"
                           y3="2.83955"
                           yFract="0.63310458"
                           z3="5.70358"
                           zFract="0.25000258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19295"
                           xFract="0.28311741"
                           y3="1.26815"
                           yFract="0.28274606"
                           z3="7.58328"
                           zFract="0.34910281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47587"
                           xFract="0.28282354"
                           y3="3.50401"
                           yFract="0.78125223"
                           z3="7.74563"
                           zFract="0.34932153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7737"
                           xFract="0.78249786"
                           y3="1.26413"
                           yFract="0.28184976"
                           z3="7.74711"
                           zFract="0.34938726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05096"
                           xFract="0.7811986"
                           y3="3.49919"
                           yFract="0.78017756"
                           z3="8.06112"
                           zFract="0.35677436"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50299"
                           xFract="0.33253512"
                           y3="1.36289"
                           yFract="0.30386924"
                           z3="11.59257"
                           zFract="0.53708634"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31951"
                           xFract="0.94485766"
                           y3="4.23381"
                           yFract="0.94396805"
                           z3="8.92603"
                           zFract="0.3926672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10525"
                           xFract="0.43508254"
                           y3="-0.2528"
                           yFract="-0.05636416"
                           z3="8.43274"
                           zFract="0.39194772"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00618"
                           xFract="0.94505206"
                           y3="1.94591"
                           yFract="0.43385907"
                           z3="8.75096"
                           zFract="0.39202339"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39692"
                           xFract="0.43226105"
                           y3="2.02105"
                           yFract="0.45061225"
                           z3="10.95728"
                           zFract="0.50345403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04955"
                           xFract="0.1357192"
                           y3="0.60497"
                           yFract="0.13488379"
                           z3="5.30763"
                           zFract="0.24621372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33154"
                           xFract="0.13492346"
                           y3="2.84373"
                           yFract="0.63403655"
                           z3="5.54369"
                           zFract="0.24990568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62787"
                           xFract="0.63466208"
                           y3="0.60066"
                           yFract="0.13392284"
                           z3="5.54384"
                           zFract="0.24991835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91297"
                           xFract="0.63444871"
                           y3="2.83959"
                           yFract="0.6331135"
                           z3="5.70387"
                           zFract="0.25001627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19307"
                           xFract="0.28313506"
                           y3="1.2682"
                           yFract="0.28275721"
                           z3="7.58347"
                           zFract="0.34911134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47591"
                           xFract="0.28279463"
                           y3="3.50434"
                           yFract="0.78132581"
                           z3="7.74561"
                           zFract="0.34931992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7738"
                           xFract="0.78252719"
                           y3="1.26404"
                           yFract="0.28182969"
                           z3="7.74721"
                           zFract="0.34939183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05119"
                           xFract="0.78121419"
                           y3="3.49945"
                           yFract="0.78023553"
                           z3="8.06141"
                           zFract="0.35678693"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50326"
                           xFract="0.3325651"
                           y3="1.36309"
                           yFract="0.30391383"
                           z3="11.59266"
                           zFract="0.53708947"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31967"
                           xFract="0.94488415"
                           y3="4.23385"
                           yFract="0.94397697"
                           z3="8.92631"
                           zFract="0.39267987"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10548"
                           xFract="0.43512479"
                           y3="-0.25278"
                           yFract="-0.0563597"
                           z3="8.43315"
                           zFract="0.39196635"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00632"
                           xFract="0.94506913"
                           y3="1.9460"
                           yFract="0.43387914"
                           z3="8.75134"
                           zFract="0.39204075"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39743"
                           xFract="0.43232633"
                           y3="2.02135"
                           yFract="0.45067913"
                           z3="10.95782"
                           zFract="0.50347752"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04955"
                           xFract="0.13568478"
                           y3="0.60528"
                           yFract="0.13495291"
                           z3="5.30744"
                           zFract="0.24620425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33181"
                           xFract="0.13498121"
                           y3="2.84368"
                           yFract="0.6340254"
                           z3="5.54375"
                           zFract="0.24990782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62791"
                           xFract="0.63464538"
                           y3="0.60088"
                           yFract="0.13397189"
                           z3="5.54404"
                           zFract="0.2499273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91289"
                           xFract="0.63442102"
                           y3="2.8397"
                           yFract="0.63313802"
                           z3="5.70477"
                           zFract="0.25005875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19342"
                           xFract="0.28318495"
                           y3="1.26836"
                           yFract="0.28279288"
                           z3="7.58404"
                           zFract="0.34913694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47604"
                           xFract="0.28270759"
                           y3="3.50535"
                           yFract="0.781551"
                           z3="7.74556"
                           zFract="0.34931551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77412"
                           xFract="0.78261793"
                           y3="1.26378"
                           yFract="0.28177173"
                           z3="7.74748"
                           zFract="0.34940408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0519"
                           xFract="0.78126261"
                           y3="3.50025"
                           yFract="0.7804139"
                           z3="8.06227"
                           zFract="0.35682409"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50404"
                           xFract="0.33264815"
                           y3="1.3637"
                           yFract="0.30404984"
                           z3="11.59296"
                           zFract="0.53710035"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32016"
                           xFract="0.94496444"
                           y3="4.23398"
                           yFract="0.94400596"
                           z3="8.92713"
                           zFract="0.3927169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10617"
                           xFract="0.43525263"
                           y3="-0.25273"
                           yFract="-0.05634855"
                           z3="8.43438"
                           zFract="0.39202227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00676"
                           xFract="0.94512643"
                           y3="1.94625"
                           yFract="0.43393488"
                           z3="8.75249"
                           zFract="0.39209329"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.39896"
                           xFract="0.43252106"
                           y3="2.02226"
                           yFract="0.45088203"
                           z3="10.95944"
                           zFract="0.50354797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04956"
                           xFract="0.13561785"
                           y3="0.6059"
                           yFract="0.13509115"
                           z3="5.30705"
                           zFract="0.2461848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33235"
                           xFract="0.1350945"
                           y3="2.8436"
                           yFract="0.63400756"
                           z3="5.54389"
                           zFract="0.24991299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6280"
                           xFract="0.63461502"
                           y3="0.60131"
                           yFract="0.13406776"
                           z3="5.54444"
                           zFract="0.24994518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91273"
                           xFract="0.63436455"
                           y3="2.83993"
                           yFract="0.6331893"
                           z3="5.70656"
                           zFract="0.25014323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19412"
                           xFract="0.28328474"
                           y3="1.26868"
                           yFract="0.28286423"
                           z3="7.58517"
                           zFract="0.34918766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47629"
                           xFract="0.28253268"
                           y3="3.50736"
                           yFract="0.78199914"
                           z3="7.74546"
                           zFract="0.34930671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77476"
                           xFract="0.78280053"
                           y3="1.26325"
                           yFract="0.28165356"
                           z3="7.74803"
                           zFract="0.34942905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0533"
                           xFract="0.78135668"
                           y3="3.50184"
                           yFract="0.78076841"
                           z3="8.06398"
                           zFract="0.35689803"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50561"
                           xFract="0.3328184"
                           y3="1.3649"
                           yFract="0.30431739"
                           z3="11.59355"
                           zFract="0.53712163"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32112"
                           xFract="0.94512227"
                           y3="4.23423"
                           yFract="0.9440617"
                           z3="8.92877"
                           zFract="0.39279104"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10756"
                           xFract="0.43550914"
                           y3="-0.25262"
                           yFract="-0.05632402"
                           z3="8.43683"
                           zFract="0.39213359"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00763"
                           xFract="0.9452391"
                           y3="1.94675"
                           yFract="0.43404636"
                           z3="8.75478"
                           zFract="0.39219792"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4020"
                           xFract="0.43290665"
                           y3="2.02408"
                           yFract="0.45128781"
                           z3="10.96267"
                           zFract="0.50368845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04957"
                           xFract="0.13548207"
                           y3="0.60714"
                           yFract="0.13536762"
                           z3="5.30628"
                           zFract="0.24614639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33344"
                           xFract="0.13532411"
                           y3="2.84343"
                           yFract="0.63396966"
                           z3="5.54416"
                           zFract="0.24992286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62818"
                           xFract="0.6345543"
                           y3="0.60217"
                           yFract="0.13425951"
                           z3="5.54525"
                           zFract="0.24998142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91241"
                           xFract="0.63425159"
                           y3="2.84039"
                           yFract="0.63329186"
                           z3="5.71014"
                           zFract="0.25031218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19553"
                           xFract="0.28348514"
                           y3="1.26933"
                           yFract="0.28300915"
                           z3="7.58745"
                           zFract="0.34929001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4768"
                           xFract="0.28218481"
                           y3="3.51138"
                           yFract="0.78289544"
                           z3="7.74525"
                           zFract="0.34928863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77602"
                           xFract="0.78316074"
                           y3="1.2622"
                           yFract="0.28141945"
                           z3="7.74913"
                           zFract="0.34947903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05612"
                           xFract="0.78154869"
                           y3="3.50502"
                           yFract="0.78147742"
                           z3="8.06742"
                           zFract="0.35704677"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50874"
                           xFract="0.33315475"
                           y3="1.36732"
                           yFract="0.30485695"
                           z3="11.59474"
                           zFract="0.53716467"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32305"
                           xFract="0.94543986"
                           y3="4.23473"
                           yFract="0.94417318"
                           z3="8.93206"
                           zFract="0.39293976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11033"
                           xFract="0.43602023"
                           y3="-0.2524"
                           yFract="-0.05627497"
                           z3="8.44175"
                           zFract="0.39235721"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00938"
                           xFract="0.94546636"
                           y3="1.94775"
                           yFract="0.43426932"
                           z3="8.75937"
                           zFract="0.39240761"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4081"
                           xFract="0.43368169"
                           y3="2.02772"
                           yFract="0.45209939"
                           z3="10.96914"
                           zFract="0.50396983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04956"
                           xFract="0.1355712"
                           y3="0.60632"
                           yFract="0.13518479"
                           z3="5.30679"
                           zFract="0.24617184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33273"
                           xFract="0.13517462"
                           y3="2.84354"
                           yFract="0.63399419"
                           z3="5.54398"
                           zFract="0.24991624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62806"
                           xFract="0.63459441"
                           y3="0.6016"
                           yFract="0.13413242"
                           z3="5.54472"
                           zFract="0.24995773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91262"
                           xFract="0.63432551"
                           y3="2.84009"
                           yFract="0.63322498"
                           z3="5.70779"
                           zFract="0.25020127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19461"
                           xFract="0.28335504"
                           y3="1.2689"
                           yFract="0.28291328"
                           z3="7.58596"
                           zFract="0.34922313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47647"
                           xFract="0.28241311"
                           y3="3.50875"
                           yFract="0.78230906"
                           z3="7.74539"
                           zFract="0.34930057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77519"
                           xFract="0.78292364"
                           y3="1.26289"
                           yFract="0.28157329"
                           z3="7.74841"
                           zFract="0.34944632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05428"
                           xFract="0.78142508"
                           y3="3.50293"
                           yFract="0.78101143"
                           z3="8.06517"
                           zFract="0.35694949"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50669"
                           xFract="0.33293502"
                           y3="1.36573"
                           yFract="0.30450244"
                           z3="11.59396"
                           zFract="0.53713646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32178"
                           xFract="0.94523099"
                           y3="4.2344"
                           yFract="0.9440996"
                           z3="8.9299"
                           zFract="0.39284213"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10851"
                           xFract="0.43568392"
                           y3="-0.25254"
                           yFract="-0.05630619"
                           z3="8.43853"
                           zFract="0.39221087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00823"
                           xFract="0.94531733"
                           y3="1.94709"
                           yFract="0.43412216"
                           z3="8.75636"
                           zFract="0.39227011"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4041"
                           xFract="0.43317381"
                           y3="2.02533"
                           yFract="0.45156651"
                           z3="10.9649"
                           zFract="0.50378545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04943"
                           xFract="0.13553163"
                           y3="0.60645"
                           yFract="0.13521377"
                           z3="5.30658"
                           zFract="0.24616209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33276"
                           xFract="0.13516043"
                           y3="2.84372"
                           yFract="0.63403432"
                           z3="5.54399"
                           zFract="0.24991632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62838"
                           xFract="0.63464961"
                           y3="0.60166"
                           yFract="0.1341458"
                           z3="5.54486"
                           zFract="0.24996331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.63431502"
                           y3="2.84055"
                           yFract="0.63332754"
                           z3="5.7079"
                           zFract="0.25020509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19515"
                           xFract="0.28344389"
                           y3="1.26904"
                           yFract="0.28294449"
                           z3="7.58664"
                           zFract="0.3492534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47727"
                           xFract="0.28248447"
                           y3="3.5095"
                           yFract="0.78247628"
                           z3="7.74578"
                           zFract="0.3493154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77571"
                           xFract="0.78295864"
                           y3="1.26348"
                           yFract="0.28170484"
                           z3="7.74891"
                           zFract="0.34946741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05494"
                           xFract="0.78156157"
                           y3="3.50285"
                           yFract="0.7809936"
                           z3="8.0662"
                           zFract="0.35699628"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50817"
                           xFract="0.33310009"
                           y3="1.36682"
                           yFract="0.30474547"
                           z3="11.59425"
                           zFract="0.53714404"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32241"
                           xFract="0.9453339"
                           y3="4.23457"
                           yFract="0.9441375"
                           z3="8.93046"
                           zFract="0.39286643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1090"
                           xFract="0.43575089"
                           y3="-0.25229"
                           yFract="-0.05625045"
                           z3="8.4395"
                           zFract="0.39225478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00858"
                           xFract="0.94529948"
                           y3="1.94786"
                           yFract="0.43429384"
                           z3="8.75724"
                           zFract="0.39230931"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40545"
                           xFract="0.43335373"
                           y3="2.02606"
                           yFract="0.45172927"
                           z3="10.9669"
                           zFract="0.50387463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04938"
                           xFract="0.13551752"
                           y3="0.60649"
                           yFract="0.13522269"
                           z3="5.30652"
                           zFract="0.24615934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33277"
                           xFract="0.1351557"
                           y3="2.84378"
                           yFract="0.6340477"
                           z3="5.54399"
                           zFract="0.2499162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62848"
                           xFract="0.63466672"
                           y3="0.60168"
                           yFract="0.13415026"
                           z3="5.5449"
                           zFract="0.24996487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9129"
                           xFract="0.63431189"
                           y3="2.8407"
                           yFract="0.63336098"
                           z3="5.70793"
                           zFract="0.25020605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19532"
                           xFract="0.28347231"
                           y3="1.26908"
                           yFract="0.28295341"
                           z3="7.58686"
                           zFract="0.34926322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47753"
                           xFract="0.28250808"
                           y3="3.50974"
                           yFract="0.78252979"
                           z3="7.74591"
                           zFract="0.34932038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77588"
                           xFract="0.78297041"
                           y3="1.26367"
                           yFract="0.2817472"
                           z3="7.74907"
                           zFract="0.34947415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05515"
                           xFract="0.7816055"
                           y3="3.50282"
                           yFract="0.78098691"
                           z3="8.06653"
                           zFract="0.35701128"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50865"
                           xFract="0.33315401"
                           y3="1.36717"
                           yFract="0.30482351"
                           z3="11.59435"
                           zFract="0.53714679"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32261"
                           xFract="0.9453659"
                           y3="4.23463"
                           yFract="0.94415088"
                           z3="8.93064"
                           zFract="0.39287424"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10916"
                           xFract="0.43577293"
                           y3="-0.25221"
                           yFract="-0.05623261"
                           z3="8.43982"
                           zFract="0.39226927"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00869"
                           xFract="0.94529298"
                           y3="1.94811"
                           yFract="0.43434958"
                           z3="8.75752"
                           zFract="0.39232178"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40589"
                           xFract="0.43341325"
                           y3="2.02629"
                           yFract="0.45178055"
                           z3="10.96754"
                           zFract="0.50390315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0493"
                           xFract="0.13549317"
                           y3="0.60657"
                           yFract="0.13524053"
                           z3="5.30639"
                           zFract="0.24615331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33279"
                           xFract="0.13514735"
                           y3="2.84389"
                           yFract="0.63407222"
                           z3="5.5440"
                           zFract="0.24991643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62868"
                           xFract="0.63470206"
                           y3="0.60171"
                           yFract="0.13415695"
                           z3="5.54499"
                           zFract="0.24996849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91303"
                           xFract="0.63430371"
                           y3="2.8410"
                           yFract="0.63342787"
                           z3="5.7080"
                           zFract="0.25020847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19567"
                           xFract="0.28352998"
                           y3="1.26917"
                           yFract="0.28297348"
                           z3="7.5873"
                           zFract="0.3492828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47805"
                           xFract="0.2825553"
                           y3="3.51022"
                           yFract="0.78263681"
                           z3="7.74617"
                           zFract="0.34933033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77622"
                           xFract="0.78299283"
                           y3="1.26406"
                           yFract="0.28183415"
                           z3="7.7494"
                           zFract="0.34948808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05558"
                           xFract="0.78169418"
                           y3="3.50277"
                           yFract="0.78097576"
                           z3="8.0672"
                           zFract="0.35704171"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50961"
                           xFract="0.33326187"
                           y3="1.36787"
                           yFract="0.30497958"
                           z3="11.59453"
                           zFract="0.53715134"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32301"
                           xFract="0.94543102"
                           y3="4.23474"
                           yFract="0.94417541"
                           z3="8.93101"
                           zFract="0.39289035"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10947"
                           xFract="0.4358151"
                           y3="-0.25205"
                           yFract="-0.05619694"
                           z3="8.44045"
                           zFract="0.39229781"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00891"
                           xFract="0.94528109"
                           y3="1.9486"
                           yFract="0.43445883"
                           z3="8.75809"
                           zFract="0.3923472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40676"
                           xFract="0.43352925"
                           y3="2.02676"
                           yFract="0.45188535"
                           z3="10.96883"
                           zFract="0.50396068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04923"
                           xFract="0.1354752"
                           y3="0.60661"
                           yFract="0.13524945"
                           z3="5.30634"
                           zFract="0.24615109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33278"
                           xFract="0.1351332"
                           y3="2.8440"
                           yFract="0.63409675"
                           z3="5.54403"
                           zFract="0.24991769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62886"
                           xFract="0.63473464"
                           y3="0.60173"
                           yFract="0.1341614"
                           z3="5.54507"
                           zFract="0.2499717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91317"
                           xFract="0.6343019"
                           y3="2.84126"
                           yFract="0.63348584"
                           z3="5.70791"
                           zFract="0.25020339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19596"
                           xFract="0.28357605"
                           y3="1.26926"
                           yFract="0.28299354"
                           z3="7.58763"
                           zFract="0.34929737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47853"
                           xFract="0.282617"
                           y3="3.5105"
                           yFract="0.78269924"
                           z3="7.74642"
                           zFract="0.34934027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77651"
                           xFract="0.78300225"
                           y3="1.26448"
                           yFract="0.2819278"
                           z3="7.74967"
                           zFract="0.34949927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05588"
                           xFract="0.78176662"
                           y3="3.50264"
                           yFract="0.78094678"
                           z3="8.06768"
                           zFract="0.3570637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51008"
                           xFract="0.33331941"
                           y3="1.36817"
                           yFract="0.30504646"
                           z3="11.59495"
                           zFract="0.53716928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32335"
                           xFract="0.94548453"
                           y3="4.23485"
                           yFract="0.94419993"
                           z3="8.93122"
                           zFract="0.39289908"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10968"
                           xFract="0.43583793"
                           y3="-0.25189"
                           yFract="-0.05616126"
                           z3="8.44086"
                           zFract="0.39231627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00907"
                           xFract="0.94526649"
                           y3="1.94901"
                           yFract="0.43455025"
                           z3="8.75846"
                           zFract="0.3923635"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.40777"
                           xFract="0.43365676"
                           y3="2.02737"
                           yFract="0.45202135"
                           z3="10.96959"
                           zFract="0.50399258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04904"
                           xFract="0.13542403"
                           y3="0.60674"
                           yFract="0.13527843"
                           z3="5.30622"
                           zFract="0.24614576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33274"
                           xFract="0.13509104"
                           y3="2.84431"
                           yFract="0.63416586"
                           z3="5.54412"
                           zFract="0.24992153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6294"
                           xFract="0.63483348"
                           y3="0.60178"
                           yFract="0.13417255"
                           z3="5.5453"
                           zFract="0.24998091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91359"
                           xFract="0.63429536"
                           y3="2.84205"
                           yFract="0.63366198"
                           z3="5.70766"
                           zFract="0.25018907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19684"
                           xFract="0.28371841"
                           y3="1.26951"
                           yFract="0.28304928"
                           z3="7.58862"
                           zFract="0.34934109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47999"
                           xFract="0.28280708"
                           y3="3.51133"
                           yFract="0.78288429"
                           z3="7.74719"
                           zFract="0.34937097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77736"
                           xFract="0.78302553"
                           y3="1.26575"
                           yFract="0.28221096"
                           z3="7.75047"
                           zFract="0.34953241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05676"
                           xFract="0.78198117"
                           y3="3.50224"
                           yFract="0.78085759"
                           z3="8.0691"
                           zFract="0.35712878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51149"
                           xFract="0.33348983"
                           y3="1.36909"
                           yFract="0.30525159"
                           z3="11.5962"
                           zFract="0.53722261"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32435"
                           xFract="0.94564121"
                           y3="4.23518"
                           yFract="0.94427351"
                           z3="8.93184"
                           zFract="0.39292488"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11031"
                           xFract="0.4359053"
                           y3="-0.2514"
                           yFract="-0.05605201"
                           z3="8.44209"
                           zFract="0.39237163"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00955"
                           xFract="0.94522157"
                           y3="1.95025"
                           yFract="0.43482672"
                           z3="8.75958"
                           zFract="0.39241285"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41078"
                           xFract="0.43403766"
                           y3="2.02918"
                           yFract="0.45242491"
                           z3="10.97187"
                           zFract="0.50408838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04864"
                           xFract="0.13531893"
                           y3="0.60699"
                           yFract="0.13533417"
                           z3="5.30596"
                           zFract="0.24613424"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33267"
                           xFract="0.13500643"
                           y3="2.84495"
                           yFract="0.63430856"
                           z3="5.54429"
                           zFract="0.24992868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63049"
                           xFract="0.6350331"
                           y3="0.60188"
                           yFract="0.13419485"
                           z3="5.54576"
                           zFract="0.24999928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91441"
                           xFract="0.63427841"
                           y3="2.84363"
                           yFract="0.63401425"
                           z3="5.70714"
                           zFract="0.25015955"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1986"
                           xFract="0.28400314"
                           y3="1.27001"
                           yFract="0.28316076"
                           z3="7.59061"
                           zFract="0.34942901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4829"
                           xFract="0.28318642"
                           y3="3.51298"
                           yFract="0.78325218"
                           z3="7.74871"
                           zFract="0.34943149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77907"
                           xFract="0.78307402"
                           y3="1.26829"
                           yFract="0.28277727"
                           z3="7.75207"
                           zFract="0.34959868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05852"
                           xFract="0.78240917"
                           y3="3.50145"
                           yFract="0.78068145"
                           z3="8.07196"
                           zFract="0.35725987"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51431"
                           xFract="0.33383288"
                           y3="1.37091"
                           yFract="0.30565737"
                           z3="11.5987"
                           zFract="0.53732931"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32636"
                           xFract="0.94595428"
                           y3="4.23586"
                           yFract="0.94442512"
                           z3="8.9331"
                           zFract="0.39297735"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11156"
                           xFract="0.43603812"
                           y3="-0.25042"
                           yFract="-0.05583351"
                           z3="8.44454"
                           zFract="0.3924819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01052"
                           xFract="0.94513589"
                           y3="1.95271"
                           yFract="0.4353752"
                           z3="8.76182"
                           zFract="0.39251156"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41682"
                           xFract="0.43480332"
                           y3="2.0328"
                           yFract="0.45323202"
                           z3="10.97643"
                           zFract="0.5042799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04879"
                           xFract="0.13535792"
                           y3="0.6069"
                           yFract="0.13531411"
                           z3="5.30605"
                           zFract="0.2461382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3327"
                           xFract="0.13503888"
                           y3="2.84471"
                           yFract="0.63425505"
                           z3="5.54423"
                           zFract="0.24992616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63008"
                           xFract="0.63495828"
                           y3="0.60184"
                           yFract="0.13418593"
                           z3="5.54558"
                           zFract="0.24999205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9141"
                           xFract="0.634284"
                           y3="2.84304"
                           yFract="0.63388271"
                           z3="5.70734"
                           zFract="0.25017086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19793"
                           xFract="0.28389471"
                           y3="1.26982"
                           yFract="0.2831184"
                           z3="7.58986"
                           zFract="0.3493959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4818"
                           xFract="0.28304261"
                           y3="3.51236"
                           yFract="0.78311394"
                           z3="7.74814"
                           zFract="0.34940882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77843"
                           xFract="0.78305691"
                           y3="1.26733"
                           yFract="0.28256323"
                           z3="7.75147"
                           zFract="0.34957384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05785"
                           xFract="0.78224632"
                           y3="3.50175"
                           yFract="0.78074834"
                           z3="8.07088"
                           zFract="0.35721038"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51325"
                           xFract="0.33370459"
                           y3="1.37022"
                           yFract="0.30550353"
                           z3="11.59776"
                           zFract="0.5372892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3256"
                           xFract="0.94583623"
                           y3="4.2356"
                           yFract="0.94436715"
                           z3="8.93263"
                           zFract="0.39295782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11109"
                           xFract="0.43598835"
                           y3="-0.25079"
                           yFract="-0.05591601"
                           z3="8.44362"
                           zFract="0.3924405"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01015"
                           xFract="0.94516764"
                           y3="1.95178"
                           yFract="0.43516784"
                           z3="8.76097"
                           zFract="0.3924741"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41454"
                           xFract="0.43451468"
                           y3="2.03143"
                           yFract="0.45292657"
                           z3="10.97471"
                           zFract="0.50420767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04877"
                           xFract="0.13534073"
                           y3="0.60702"
                           yFract="0.13534086"
                           z3="5.30624"
                           zFract="0.24614701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33274"
                           xFract="0.13502773"
                           y3="2.84488"
                           yFract="0.63429295"
                           z3="5.54448"
                           zFract="0.24993755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63044"
                           xFract="0.63501122"
                           y3="0.60199"
                           yFract="0.13421937"
                           z3="5.54587"
                           zFract="0.25000443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9144"
                           xFract="0.63428314"
                           y3="2.84357"
                           yFract="0.63400087"
                           z3="5.70701"
                           zFract="0.25015355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19866"
                           xFract="0.2840103"
                           y3="1.27005"
                           yFract="0.28316968"
                           z3="7.59045"
                           zFract="0.34942123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48273"
                           xFract="0.28318132"
                           y3="3.51273"
                           yFract="0.78319644"
                           z3="7.74867"
                           zFract="0.34943051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77898"
                           xFract="0.78306884"
                           y3="1.26818"
                           yFract="0.28275275"
                           z3="7.75197"
                           zFract="0.34959441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05853"
                           xFract="0.78237334"
                           y3="3.50179"
                           yFract="0.78075726"
                           z3="8.07178"
                           zFract="0.35725078"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51485"
                           xFract="0.33390063"
                           y3="1.37124"
                           yFract="0.30573095"
                           z3="11.59845"
                           zFract="0.53731541"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3264"
                           xFract="0.94595091"
                           y3="4.23596"
                           yFract="0.94444742"
                           z3="8.93288"
                           zFract="0.3929667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11158"
                           xFract="0.43603421"
                           y3="-0.25035"
                           yFract="-0.0558179"
                           z3="8.44437"
                           zFract="0.39247371"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01056"
                           xFract="0.94516583"
                           y3="1.95251"
                           yFract="0.4353306"
                           z3="8.76177"
                           zFract="0.39250942"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.41642"
                           xFract="0.43476042"
                           y3="2.03249"
                           yFract="0.4531629"
                           z3="10.97665"
                           zFract="0.50429195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04872"
                           xFract="0.13528997"
                           y3="0.60739"
                           yFract="0.13542336"
                           z3="5.30681"
                           zFract="0.24617342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33286"
                           xFract="0.13499318"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.54523"
                           zFract="0.2499717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63152"
                           xFract="0.63517226"
                           y3="0.60242"
                           yFract="0.13431525"
                           z3="5.54674"
                           zFract="0.25004162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91529"
                           xFract="0.63427639"
                           y3="2.84518"
                           yFract="0.63435984"
                           z3="5.70605"
                           zFract="0.25010303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20084"
                           xFract="0.28435401"
                           y3="1.27075"
                           yFract="0.28332575"
                           z3="7.59222"
                           zFract="0.34949722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48553"
                           xFract="0.28359936"
                           y3="3.51384"
                           yFract="0.78344392"
                           z3="7.75028"
                           zFract="0.34949649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78062"
                           xFract="0.78310158"
                           y3="1.27074"
                           yFract="0.28332352"
                           z3="7.75347"
                           zFract="0.34965612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06057"
                           xFract="0.78275552"
                           y3="3.5019"
                           yFract="0.78078179"
                           z3="8.07447"
                           zFract="0.35737155"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51964"
                           xFract="0.33448572"
                           y3="1.37431"
                           yFract="0.30641544"
                           z3="11.60054"
                           zFract="0.53739501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32879"
                           xFract="0.94629524"
                           y3="4.23702"
                           yFract="0.94468375"
                           z3="8.93364"
                           zFract="0.39299386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11305"
                           xFract="0.43617292"
                           y3="-0.24904"
                           yFract="-0.05552583"
                           z3="8.44663"
                           zFract="0.39257384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01176"
                           xFract="0.94515682"
                           y3="1.95468"
                           yFract="0.43581443"
                           z3="8.76417"
                           zFract="0.39261549"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42204"
                           xFract="0.43549264"
                           y3="2.03568"
                           yFract="0.45387414"
                           z3="10.98249"
                           zFract="0.50454576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04901"
                           xFract="0.13531605"
                           y3="0.60766"
                           yFract="0.13548355"
                           z3="5.30747"
                           zFract="0.24620325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33318"
                           xFract="0.13504727"
                           y3="2.84547"
                           yFract="0.6344245"
                           z3="5.54591"
                           zFract="0.25000272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63184"
                           xFract="0.63518081"
                           y3="0.6029"
                           yFract="0.13442227"
                           z3="5.54735"
                           zFract="0.25006865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91561"
                           xFract="0.63428384"
                           y3="2.84567"
                           yFract="0.63446909"
                           z3="5.70568"
                           zFract="0.25008384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20173"
                           xFract="0.28447166"
                           y3="1.27124"
                           yFract="0.283435"
                           z3="7.5927"
                           zFract="0.34951647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48613"
                           xFract="0.28370425"
                           y3="3.51394"
                           yFract="0.78346622"
                           z3="7.75075"
                           zFract="0.34951675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7812"
                           xFract="0.78315707"
                           y3="1.27125"
                           yFract="0.28343723"
                           z3="7.75377"
                           zFract="0.34966774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06151"
                           xFract="0.78282396"
                           y3="3.50292"
                           yFract="0.7810092"
                           z3="8.07527"
                           zFract="0.35740485"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52154"
                           xFract="0.33472865"
                           y3="1.37543"
                           yFract="0.30666515"
                           z3="11.6016"
                           zFract="0.53743763"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32993"
                           xFract="0.94643789"
                           y3="4.23772"
                           yFract="0.94483983"
                           z3="8.93363"
                           zFract="0.39298893"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11384"
                           xFract="0.43625235"
                           y3="-0.24838"
                           yFract="-0.05537867"
                           z3="8.44737"
                           zFract="0.39260535"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01246"
                           xFract="0.94525106"
                           y3="1.95505"
                           yFract="0.43589692"
                           z3="8.76518"
                           zFract="0.39266047"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.42482"
                           xFract="0.43585128"
                           y3="2.03729"
                           yFract="0.45423311"
                           z3="10.98479"
                           zFract="0.50464349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.04988"
                           xFract="0.13539429"
                           y3="0.60847"
                           yFract="0.13566415"
                           z3="5.30942"
                           zFract="0.24629132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33415"
                           xFract="0.1352137"
                           y3="2.84566"
                           yFract="0.63446686"
                           z3="5.54793"
                           zFract="0.25009484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63281"
                           xFract="0.6352073"
                           y3="0.60435"
                           yFract="0.13474556"
                           z3="5.54917"
                           zFract="0.25014924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91658"
                           xFract="0.63430699"
                           y3="2.84715"
                           yFract="0.63479907"
                           z3="5.70459"
                           zFract="0.25002718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2044"
                           xFract="0.28482458"
                           y3="1.27271"
                           yFract="0.28376275"
                           z3="7.59413"
                           zFract="0.34957373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48792"
                           xFract="0.2840181"
                           y3="3.51423"
                           yFract="0.78353088"
                           z3="7.75214"
                           zFract="0.34957664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78293"
                           xFract="0.78332049"
                           y3="1.27279"
                           yFract="0.28378059"
                           z3="7.75467"
                           zFract="0.34970261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06435"
                           xFract="0.78303317"
                           y3="3.50598"
                           yFract="0.78169146"
                           z3="8.07768"
                           zFract="0.35750518"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52724"
                           xFract="0.33545413"
                           y3="1.37882"
                           yFract="0.30742098"
                           z3="11.6048"
                           zFract="0.5375664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33334"
                           xFract="0.94686502"
                           y3="4.23981"
                           yFract="0.94530581"
                           z3="8.93359"
                           zFract="0.39297372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11624"
                           xFract="0.43649421"
                           y3="-0.24638"
                           yFract="-0.05493276"
                           z3="8.44958"
                           zFract="0.39269928"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01456"
                           xFract="0.94553155"
                           y3="1.95618"
                           yFract="0.43614887"
                           z3="8.76824"
                           zFract="0.3927968"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.43314"
                           xFract="0.43692446"
                           y3="2.04211"
                           yFract="0.45530777"
                           z3="10.99168"
                           zFract="0.50493629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05162"
                           xFract="0.13555076"
                           y3="0.61009"
                           yFract="0.13602535"
                           z3="5.31334"
                           zFract="0.24646842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33608"
                           xFract="0.13554573"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.55197"
                           zFract="0.25027914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63476"
                           xFract="0.6352611"
                           y3="0.60726"
                           yFract="0.13539437"
                           z3="5.55282"
                           zFract="0.25031085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91853"
                           xFract="0.63435635"
                           y3="2.8501"
                           yFract="0.6354568"
                           z3="5.70241"
                           zFract="0.24991384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20975"
                           xFract="0.28553237"
                           y3="1.27565"
                           yFract="0.28441825"
                           z3="7.59699"
                           zFract="0.34968823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49152"
                           xFract="0.28464967"
                           y3="3.51481"
                           yFract="0.78366019"
                           z3="7.75494"
                           zFract="0.3496973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7864"
                           xFract="0.78364816"
                           y3="1.27588"
                           yFract="0.28446953"
                           z3="7.75647"
                           zFract="0.34977231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07003"
                           xFract="0.78345158"
                           y3="3.5121"
                           yFract="0.78305597"
                           z3="8.08249"
                           zFract="0.35770535"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53863"
                           xFract="0.33690536"
                           y3="1.38558"
                           yFract="0.30892819"
                           z3="11.61121"
                           zFract="0.53782448"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34016"
                           xFract="0.94771707"
                           y3="4.24401"
                           yFract="0.94624224"
                           z3="8.9335"
                           zFract="0.39294278"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12102"
                           xFract="0.43697296"
                           y3="-0.24237"
                           yFract="-0.05403869"
                           z3="8.45399"
                           zFract="0.39288672"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01877"
                           xFract="0.94609447"
                           y3="1.95844"
                           yFract="0.43665275"
                           z3="8.77436"
                           zFract="0.39306944"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4498"
                           xFract="0.43907357"
                           y3="2.05176"
                           yFract="0.45745933"
                           z3="11.00548"
                           zFract="0.50552277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05051"
                           xFract="0.13545167"
                           y3="0.60905"
                           yFract="0.13579347"
                           z3="5.31084"
                           zFract="0.24635549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33485"
                           xFract="0.13533459"
                           y3="2.84579"
                           yFract="0.63449584"
                           z3="5.54939"
                           zFract="0.25016144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63352"
                           xFract="0.63522795"
                           y3="0.6054"
                           yFract="0.13497967"
                           z3="5.55049"
                           zFract="0.25020768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91729"
                           xFract="0.63432542"
                           y3="2.84822"
                           yFract="0.63503764"
                           z3="5.7038"
                           zFract="0.24998609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20634"
                           xFract="0.28508192"
                           y3="1.27377"
                           yFract="0.28399909"
                           z3="7.59516"
                           zFract="0.34961493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48923"
                           xFract="0.28424804"
                           y3="3.51444"
                           yFract="0.7835777"
                           z3="7.75315"
                           zFract="0.34962013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78419"
                           xFract="0.7834397"
                           y3="1.27391"
                           yFract="0.2840303"
                           z3="7.75532"
                           zFract="0.34972775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0664"
                           xFract="0.78318404"
                           y3="3.50819"
                           yFract="0.7821842"
                           z3="8.07942"
                           zFract="0.35757761"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53136"
                           xFract="0.33597854"
                           y3="1.38127"
                           yFract="0.30796723"
                           z3="11.60712"
                           zFract="0.53765981"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3358"
                           xFract="0.9471718"
                           y3="4.24133"
                           yFract="0.94564471"
                           z3="8.93355"
                           zFract="0.3929622"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11797"
                           xFract="0.43666763"
                           y3="-0.24493"
                           yFract="-0.05460946"
                           z3="8.45117"
                           zFract="0.39276684"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01608"
                           xFract="0.94573434"
                           y3="1.9570"
                           yFract="0.43633169"
                           z3="8.77045"
                           zFract="0.39289525"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.43917"
                           xFract="0.43770263"
                           y3="2.0456"
                           yFract="0.4560859"
                           z3="10.99667"
                           zFract="0.50514834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05125"
                           xFract="0.13553365"
                           y3="0.6096"
                           yFract="0.1359161"
                           z3="5.31179"
                           zFract="0.24639723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33565"
                           xFract="0.13545483"
                           y3="2.8461"
                           yFract="0.63456496"
                           z3="5.5505"
                           zFract="0.25021095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63396"
                           xFract="0.6352064"
                           y3="0.60636"
                           yFract="0.13519371"
                           z3="5.55131"
                           zFract="0.25024347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9180"
                           xFract="0.63439938"
                           y3="2.84879"
                           yFract="0.63516472"
                           z3="5.70395"
                           zFract="0.24999016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20685"
                           xFract="0.28506501"
                           y3="1.27481"
                           yFract="0.28423097"
                           z3="7.59609"
                           zFract="0.34965557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49032"
                           xFract="0.28444322"
                           y3="3.51458"
                           yFract="0.78360891"
                           z3="7.7535"
                           zFract="0.34963325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78586"
                           xFract="0.78366815"
                           y3="1.27476"
                           yFract="0.28421982"
                           z3="7.75539"
                           zFract="0.34972482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06746"
                           xFract="0.78322016"
                           y3="3.50971"
                           yFract="0.7825231"
                           z3="8.08025"
                           zFract="0.35761115"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53571"
                           xFract="0.33652187"
                           y3="1.38395"
                           yFract="0.30856477"
                           z3="11.60834"
                           zFract="0.53770031"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33792"
                           xFract="0.9474084"
                           y3="4.24289"
                           yFract="0.94599253"
                           z3="8.93364"
                           zFract="0.39295772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11944"
                           xFract="0.4368241"
                           y3="-0.24378"
                           yFract="-0.05435306"
                           z3="8.45189"
                           zFract="0.39279462"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01755"
                           xFract="0.94598077"
                           y3="1.95734"
                           yFract="0.4364075"
                           z3="8.7714"
                           zFract="0.39293523"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4431"
                           xFract="0.43823029"
                           y3="2.04769"
                           yFract="0.45655189"
                           z3="11.00132"
                           zFract="0.50535276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05133"
                           xFract="0.13554356"
                           y3="0.60965"
                           yFract="0.13592724"
                           z3="5.31189"
                           zFract="0.24640163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33573"
                           xFract="0.13546696"
                           y3="2.84613"
                           yFract="0.63457165"
                           z3="5.55062"
                           zFract="0.25021633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63401"
                           xFract="0.63520496"
                           y3="0.60646"
                           yFract="0.135216"
                           z3="5.55139"
                           zFract="0.25024693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91808"
                           xFract="0.63440818"
                           y3="2.84885"
                           yFract="0.6351781"
                           z3="5.70397"
                           zFract="0.24999078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2069"
                           xFract="0.28506246"
                           y3="1.27492"
                           yFract="0.28425549"
                           z3="7.59619"
                           zFract="0.34965995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49043"
                           xFract="0.28446226"
                           y3="3.5146"
                           yFract="0.78361337"
                           z3="7.75354"
                           zFract="0.34963479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78604"
                           xFract="0.78369296"
                           y3="1.27485"
                           yFract="0.28423989"
                           z3="7.75539"
                           zFract="0.34972415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06757"
                           xFract="0.78322365"
                           y3="3.50987"
                           yFract="0.78255877"
                           z3="8.08034"
                           zFract="0.35761481"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53617"
                           xFract="0.33657971"
                           y3="1.38423"
                           yFract="0.30862719"
                           z3="11.60846"
                           zFract="0.53770417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33814"
                           xFract="0.94743316"
                           y3="4.24305"
                           yFract="0.9460282"
                           z3="8.93365"
                           zFract="0.39295729"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1196"
                           xFract="0.43684171"
                           y3="-0.24366"
                           yFract="-0.05432631"
                           z3="8.45196"
                           zFract="0.39279726"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0177"
                           xFract="0.94600533"
                           y3="1.95738"
                           yFract="0.43641642"
                           z3="8.7715"
                           zFract="0.39293945"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.44351"
                           xFract="0.43828512"
                           y3="2.04791"
                           yFract="0.45660094"
                           z3="11.0018"
                           zFract="0.50537384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05219"
                           xFract="0.13564985"
                           y3="0.61019"
                           yFract="0.13604764"
                           z3="5.31239"
                           zFract="0.24642182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33655"
                           xFract="0.13556552"
                           y3="2.84667"
                           yFract="0.63469205"
                           z3="5.55142"
                           zFract="0.25025078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63438"
                           xFract="0.63517764"
                           y3="0.60735"
                           yFract="0.13541444"
                           z3="5.55189"
                           zFract="0.25026795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9189"
                           xFract="0.63453117"
                           y3="2.84917"
                           yFract="0.63524945"
                           z3="5.70474"
                           zFract="0.25002418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2067"
                           xFract="0.28491162"
                           y3="1.27593"
                           yFract="0.28448068"
                           z3="7.5971"
                           zFract="0.34970175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49161"
                           xFract="0.28466485"
                           y3="3.51483"
                           yFract="0.78366465"
                           z3="7.75354"
                           zFract="0.349631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78804"
                           xFract="0.78398743"
                           y3="1.27568"
                           yFract="0.28442494"
                           z3="7.75516"
                           zFract="0.34970614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06815"
                           xFract="0.78321362"
                           y3="3.51097"
                           yFract="0.78280403"
                           z3="8.08073"
                           zFract="0.35762968"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53931"
                           xFract="0.33699129"
                           y3="1.38599"
                           yFract="0.3090196"
                           z3="11.61025"
                           zFract="0.53777657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34014"
                           xFract="0.94763657"
                           y3="4.2447"
                           yFract="0.94639608"
                           z3="8.93385"
                           zFract="0.39295819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12099"
                           xFract="0.43699715"
                           y3="-0.24264"
                           yFract="-0.05409889"
                           z3="8.45219"
                           zFract="0.39280239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01922"
                           xFract="0.94627031"
                           y3="1.95764"
                           yFract="0.43647439"
                           z3="8.77172"
                           zFract="0.392945"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.44819"
                           xFract="0.4388967"
                           y3="2.05055"
                           yFract="0.45718955"
                           z3="11.00553"
                           zFract="0.50553179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05278"
                           xFract="0.13572393"
                           y3="0.61055"
                           yFract="0.13612791"
                           z3="5.31273"
                           zFract="0.24643555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33712"
                           xFract="0.13563462"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.55197"
                           zFract="0.25027445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63463"
                           xFract="0.63515934"
                           y3="0.60795"
                           yFract="0.13554821"
                           z3="5.55222"
                           zFract="0.25028179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91946"
                           xFract="0.634615"
                           y3="2.84939"
                           yFract="0.6352985"
                           z3="5.70527"
                           zFract="0.25004719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20657"
                           xFract="0.28480985"
                           y3="1.27662"
                           yFract="0.28463452"
                           z3="7.59773"
                           zFract="0.34973068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49241"
                           xFract="0.28480174"
                           y3="3.51499"
                           yFract="0.78370032"
                           z3="7.75355"
                           zFract="0.34962889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78941"
                           xFract="0.7841901"
                           y3="1.27624"
                           yFract="0.2845498"
                           z3="7.7550"
                           zFract="0.34969371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06854"
                           xFract="0.78320572"
                           y3="3.51172"
                           yFract="0.78297125"
                           z3="8.08099"
                           zFract="0.35763956"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54146"
                           xFract="0.33727256"
                           y3="1.3872"
                           yFract="0.30928938"
                           z3="11.61146"
                           zFract="0.53782539"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3415"
                           xFract="0.94777399"
                           y3="4.24583"
                           yFract="0.94664803"
                           z3="8.93399"
                           zFract="0.39295898"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12193"
                           xFract="0.43710114"
                           y3="-0.24194"
                           yFract="-0.05394282"
                           z3="8.45234"
                           zFract="0.39280558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02025"
                           xFract="0.94645056"
                           y3="1.95781"
                           yFract="0.43651229"
                           z3="8.77187"
                           zFract="0.39294882"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.45138"
                           xFract="0.43931351"
                           y3="2.05235"
                           yFract="0.45759088"
                           z3="11.00806"
                           zFract="0.50563887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05395"
                           xFract="0.13586905"
                           y3="0.61128"
                           yFract="0.13629067"
                           z3="5.31342"
                           zFract="0.24646349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33824"
                           xFract="0.13576896"
                           y3="2.84778"
                           yFract="0.63493953"
                           z3="5.55307"
                           zFract="0.25032185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63514"
                           xFract="0.63512244"
                           y3="0.60917"
                           yFract="0.13582022"
                           z3="5.5529"
                           zFract="0.25031034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92059"
                           xFract="0.63478571"
                           y3="2.84982"
                           yFract="0.63539437"
                           z3="5.70632"
                           zFract="0.25009272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20629"
                           xFract="0.28460246"
                           y3="1.2780"
                           yFract="0.28494221"
                           z3="7.59898"
                           zFract="0.34978812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49402"
                           xFract="0.28507857"
                           y3="3.5153"
                           yFract="0.78376944"
                           z3="7.75355"
                           zFract="0.34962373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79214"
                           xFract="0.78459239"
                           y3="1.27737"
                           yFract="0.28480174"
                           z3="7.75469"
                           zFract="0.34966933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06933"
                           xFract="0.78319186"
                           y3="3.51322"
                           yFract="0.78330569"
                           z3="8.08152"
                           zFract="0.35765977"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54575"
                           xFract="0.33783429"
                           y3="1.38961"
                           yFract="0.30982672"
                           z3="11.61389"
                           zFract="0.53792356"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34422"
                           xFract="0.94804996"
                           y3="4.24808"
                           yFract="0.94714969"
                           z3="8.93426"
                           zFract="0.3929601"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12383"
                           xFract="0.43731409"
                           y3="-0.24055"
                           yFract="-0.0536329"
                           z3="8.45265"
                           zFract="0.39281239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02232"
                           xFract="0.94681077"
                           y3="1.95817"
                           yFract="0.43659255"
                           z3="8.77217"
                           zFract="0.39295639"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.45776"
                           xFract="0.44014712"
                           y3="2.05595"
                           yFract="0.45839353"
                           z3="11.01314"
                           zFract="0.50585397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05501"
                           xFract="0.13601512"
                           y3="0.61181"
                           yFract="0.13640884"
                           z3="5.31294"
                           zFract="0.24643691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33894"
                           xFract="0.13578768"
                           y3="2.84883"
                           yFract="0.63517364"
                           z3="5.55318"
                           zFract="0.25032326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63555"
                           xFract="0.63512396"
                           y3="0.60987"
                           yFract="0.13597629"
                           z3="5.55294"
                           zFract="0.25030987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9218"
                           xFract="0.63498965"
                           y3="2.85009"
                           yFract="0.63545457"
                           z3="5.70731"
                           zFract="0.25013545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20688"
                           xFract="0.28462767"
                           y3="1.2788"
                           yFract="0.28512058"
                           z3="7.59959"
                           zFract="0.34981384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4952"
                           xFract="0.28523895"
                           y3="3.51591"
                           yFract="0.78390545"
                           z3="7.75358"
                           zFract="0.34962072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79345"
                           xFract="0.78478456"
                           y3="1.27792"
                           yFract="0.28492437"
                           z3="7.75421"
                           zFract="0.349642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07022"
                           xFract="0.78328617"
                           y3="3.51392"
                           yFract="0.78346176"
                           z3="8.08162"
                           zFract="0.35766075"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.54982"
                           xFract="0.33836236"
                           y3="1.39194"
                           yFract="0.31034621"
                           z3="11.61515"
                           zFract="0.53796734"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34584"
                           xFract="0.94818989"
                           y3="4.24964"
                           yFract="0.9474975"
                           z3="8.93433"
                           zFract="0.39295612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12504"
                           xFract="0.43744584"
                           y3="-0.23963"
                           yFract="-0.05342778"
                           z3="8.45253"
                           zFract="0.39280171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02379"
                           xFract="0.94700056"
                           y3="1.95902"
                           yFract="0.43678207"
                           z3="8.77202"
                           zFract="0.39294365"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46228"
                           xFract="0.44075442"
                           y3="2.05835"
                           yFract="0.45892864"
                           z3="11.01752"
                           zFract="0.50604343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05558"
                           xFract="0.13609311"
                           y3="0.6121"
                           yFract="0.13647349"
                           z3="5.31268"
                           zFract="0.24642252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33931"
                           xFract="0.13579702"
                           y3="2.84939"
                           yFract="0.6352985"
                           z3="5.55324"
                           zFract="0.25032409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63578"
                           xFract="0.63512733"
                           y3="0.61024"
                           yFract="0.13605879"
                           z3="5.55297"
                           zFract="0.25031001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92245"
                           xFract="0.63509976"
                           y3="2.85023"
                           yFract="0.63548578"
                           z3="5.70785"
                           zFract="0.2501588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20719"
                           xFract="0.28463985"
                           y3="1.27923"
                           yFract="0.28521645"
                           z3="7.59991"
                           zFract="0.34982732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49583"
                           xFract="0.2853241"
                           y3="3.51624"
                           yFract="0.78397902"
                           z3="7.75359"
                           zFract="0.34961882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79416"
                           xFract="0.78488851"
                           y3="1.27822"
                           yFract="0.28499126"
                           z3="7.75396"
                           zFract="0.34962766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0707"
                           xFract="0.78333788"
                           y3="3.51429"
                           yFract="0.78354425"
                           z3="8.08168"
                           zFract="0.35766157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55199"
                           xFract="0.33864417"
                           y3="1.39318"
                           yFract="0.31062268"
                           z3="11.61583"
                           zFract="0.53799106"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34671"
                           xFract="0.9482648"
                           y3="4.25048"
                           yFract="0.94768479"
                           z3="8.93437"
                           zFract="0.3929541"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12569"
                           xFract="0.43751597"
                           y3="-0.23913"
                           yFract="-0.0533163"
                           z3="8.45247"
                           zFract="0.39279617"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02457"
                           xFract="0.94710138"
                           y3="1.95947"
                           yFract="0.4368824"
                           z3="8.77194"
                           zFract="0.39293688"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4647"
                           xFract="0.44107901"
                           y3="2.05964"
                           yFract="0.45921625"
                           z3="11.01987"
                           zFract="0.5061451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05671"
                           xFract="0.13624826"
                           y3="0.61267"
                           yFract="0.13660058"
                           z3="5.31217"
                           zFract="0.24639426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34006"
                           xFract="0.13581873"
                           y3="2.8505"
                           yFract="0.63554598"
                           z3="5.55336"
                           zFract="0.25032573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63622"
                           xFract="0.6351291"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.55302"
                           zFract="0.25030984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92374"
                           xFract="0.63531695"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.70891"
                           zFract="0.25020457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20781"
                           xFract="0.28466309"
                           y3="1.2801"
                           yFract="0.28541042"
                           z3="7.60056"
                           zFract="0.34985472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49709"
                           xFract="0.28549439"
                           y3="3.5169"
                           yFract="0.78412618"
                           z3="7.75362"
                           zFract="0.3496155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79556"
                           xFract="0.78509475"
                           y3="1.2788"
                           yFract="0.28512058"
                           z3="7.75345"
                           zFract="0.34959861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07164"
                           xFract="0.78343631"
                           y3="3.51504"
                           yFract="0.78371147"
                           z3="8.08179"
                           zFract="0.35766279"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55633"
                           xFract="0.33920667"
                           y3="1.39567"
                           yFract="0.31117785"
                           z3="11.61717"
                           zFract="0.53803756"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34844"
                           xFract="0.94841378"
                           y3="4.25215"
                           yFract="0.94805713"
                           z3="8.93444"
                           zFract="0.39294962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12699"
                           xFract="0.43765735"
                           y3="-0.23814"
                           yFract="-0.05309557"
                           z3="8.45235"
                           zFract="0.39278511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02614"
                           xFract="0.94730384"
                           y3="1.96038"
                           yFract="0.4370853"
                           z3="8.77178"
                           zFract="0.39292328"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46953"
                           xFract="0.44172735"
                           y3="2.06221"
                           yFract="0.45978926"
                           z3="11.02455"
                           zFract="0.50634753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05707"
                           xFract="0.13629898"
                           y3="0.61284"
                           yFract="0.13663848"
                           z3="5.31195"
                           zFract="0.24638257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3403"
                           xFract="0.13582293"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.55334"
                           zFract="0.25032346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63638"
                           xFract="0.63513449"
                           y3="0.61122"
                           yFract="0.13627729"
                           z3="5.5530"
                           zFract="0.25030805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92415"
                           xFract="0.63538622"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.7092"
                           zFract="0.25021691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20813"
                           xFract="0.28469719"
                           y3="1.28035"
                           yFract="0.28546616"
                           z3="7.60071"
                           zFract="0.34986045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49747"
                           xFract="0.2855412"
                           y3="3.51714"
                           yFract="0.78417969"
                           z3="7.75363"
                           zFract="0.34961448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79591"
                           xFract="0.78514465"
                           y3="1.27896"
                           yFract="0.28515625"
                           z3="7.75329"
                           zFract="0.34958979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07202"
                           xFract="0.78348312"
                           y3="3.51528"
                           yFract="0.78376498"
                           z3="8.0818"
                           zFract="0.35766177"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55755"
                           xFract="0.33936812"
                           y3="1.39634"
                           yFract="0.31132723"
                           z3="11.61773"
                           zFract="0.53805933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34893"
                           xFract="0.94845409"
                           y3="4.25264"
                           yFract="0.94816638"
                           z3="8.93444"
                           zFract="0.39294738"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12737"
                           xFract="0.4376986"
                           y3="-0.23785"
                           yFract="-0.05303091"
                           z3="8.4523"
                           zFract="0.39278117"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02661"
                           xFract="0.94735694"
                           y3="1.96072"
                           yFract="0.4371611"
                           z3="8.77172"
                           zFract="0.39291853"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4713"
                           xFract="0.44196071"
                           y3="2.06319"
                           yFract="0.46000776"
                           z3="11.02593"
                           zFract="0.50640585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05817"
                           xFract="0.136455"
                           y3="0.61335"
                           yFract="0.13675219"
                           z3="5.31131"
                           zFract="0.24634837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34102"
                           xFract="0.13583885"
                           y3="2.85199"
                           yFract="0.63587819"
                           z3="5.55325"
                           zFract="0.25031528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63686"
                           xFract="0.63515177"
                           y3="0.6119"
                           yFract="0.1364289"
                           z3="5.55294"
                           zFract="0.2503027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92538"
                           xFract="0.63559403"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.71009"
                           zFract="0.25025488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20909"
                           xFract="0.28479726"
                           y3="1.28112"
                           yFract="0.28563784"
                           z3="7.60113"
                           zFract="0.3498762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4986"
                           xFract="0.28567748"
                           y3="3.51788"
                           yFract="0.78434468"
                           z3="7.75366"
                           zFract="0.34961139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79698"
                           xFract="0.7852982"
                           y3="1.27944"
                           yFract="0.28526327"
                           z3="7.75278"
                           zFract="0.34956185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07315"
                           xFract="0.78362273"
                           y3="3.51599"
                           yFract="0.78392328"
                           z3="8.08183"
                           zFract="0.35765874"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56122"
                           xFract="0.33985329"
                           y3="1.39836"
                           yFract="0.31177761"
                           z3="11.61941"
                           zFract="0.53812458"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35039"
                           xFract="0.94857198"
                           y3="4.25412"
                           yFract="0.94849636"
                           z3="8.93443"
                           zFract="0.39294023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12854"
                           xFract="0.43782484"
                           y3="-0.23695"
                           yFract="-0.05283025"
                           z3="8.45215"
                           zFract="0.39276922"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02802"
                           xFract="0.94751514"
                           y3="1.96175"
                           yFract="0.43739075"
                           z3="8.77154"
                           zFract="0.39290426"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4766"
                           xFract="0.44265994"
                           y3="2.06612"
                           yFract="0.46066103"
                           z3="11.03008"
                           zFract="0.50658133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06036"
                           xFract="0.136764"
                           y3="0.61438"
                           yFract="0.13698184"
                           z3="5.31001"
                           zFract="0.24627903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34246"
                           xFract="0.13586846"
                           y3="2.85423"
                           yFract="0.63637762"
                           z3="5.55309"
                           zFract="0.25029984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63781"
                           xFract="0.63518216"
                           y3="0.61328"
                           yFract="0.13673659"
                           z3="5.55282"
                           zFract="0.250292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92785"
                           xFract="0.63600936"
                           y3="2.85144"
                           yFract="0.63575557"
                           z3="5.71186"
                           zFract="0.25033027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21102"
                           xFract="0.28500046"
                           y3="1.28265"
                           yFract="0.28597897"
                           z3="7.60198"
                           zFract="0.34990815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50086"
                           xFract="0.28595114"
                           y3="3.51935"
                           yFract="0.78467243"
                           z3="7.75373"
                           zFract="0.34960572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79911"
                           xFract="0.78560448"
                           y3="1.28039"
                           yFract="0.28547508"
                           z3="7.75177"
                           zFract="0.3495065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07542"
                           xFract="0.78390388"
                           y3="3.51741"
                           yFract="0.78423989"
                           z3="8.0819"
                           zFract="0.35765311"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56855"
                           xFract="0.34082281"
                           y3="1.40239"
                           yFract="0.31267614"
                           z3="11.62277"
                           zFract="0.53825512"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35333"
                           xFract="0.94881274"
                           y3="4.25707"
                           yFract="0.94915409"
                           z3="8.93442"
                           zFract="0.39292635"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13087"
                           xFract="0.43807761"
                           y3="-0.23517"
                           yFract="-0.05243338"
                           z3="8.45185"
                           zFract="0.39274537"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03084"
                           xFract="0.94783266"
                           y3="1.9638"
                           yFract="0.43784782"
                           z3="8.77118"
                           zFract="0.39287572"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.48721"
                           xFract="0.44405922"
                           y3="2.07199"
                           yFract="0.4619698"
                           z3="11.03839"
                           zFract="0.50693273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06473"
                           xFract="0.13738228"
                           y3="0.61642"
                           yFract="0.13743668"
                           z3="5.30741"
                           zFract="0.24614043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34535"
                           xFract="0.13593184"
                           y3="2.85869"
                           yFract="0.63737202"
                           z3="5.55277"
                           zFract="0.25026897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63971"
                           xFract="0.63524407"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.55257"
                           zFract="0.25027014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93277"
                           xFract="0.63683837"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.71539"
                           zFract="0.25048067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21486"
                           xFract="0.28540189"
                           y3="1.28572"
                           yFract="0.28666346"
                           z3="7.60368"
                           zFract="0.3499721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50537"
                           xFract="0.28649653"
                           y3="3.52229"
                           yFract="0.78532793"
                           z3="7.75387"
                           zFract="0.34959439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80337"
                           xFract="0.78621705"
                           y3="1.28229"
                           yFract="0.28589871"
                           z3="7.74974"
                           zFract="0.34939532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07994"
                           xFract="0.78446231"
                           y3="3.52025"
                           yFract="0.78487309"
                           z3="8.08203"
                           zFract="0.35764146"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58322"
                           xFract="0.34276268"
                           y3="1.41046"
                           yFract="0.31447542"
                           z3="11.62948"
                           zFract="0.53851568"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35919"
                           xFract="0.94929038"
                           y3="4.26297"
                           yFract="0.95046955"
                           z3="8.93439"
                           zFract="0.39289817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13553"
                           xFract="0.43858203"
                           y3="-0.2316"
                           yFract="-0.05163741"
                           z3="8.45125"
                           zFract="0.39269768"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03648"
                           xFract="0.94846657"
                           y3="1.96791"
                           yFract="0.43876418"
                           z3="8.77045"
                           zFract="0.39281816"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.50843"
                           xFract="0.44686002"
                           y3="2.08371"
                           yFract="0.46458289"
                           z3="11.05499"
                           zFract="0.50763461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06221"
                           xFract="0.13702614"
                           y3="0.61524"
                           yFract="0.13717359"
                           z3="5.30891"
                           zFract="0.24622039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34369"
                           xFract="0.13589635"
                           y3="2.85612"
                           yFract="0.63679902"
                           z3="5.55296"
                           zFract="0.25028701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63861"
                           xFract="0.63520799"
                           y3="0.61444"
                           yFract="0.13699522"
                           z3="5.55271"
                           zFract="0.25028257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92993"
                           xFract="0.63636039"
                           y3="2.8519"
                           yFract="0.63585813"
                           z3="5.71335"
                           zFract="0.25039375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21264"
                           xFract="0.28516928"
                           y3="1.28395"
                           yFract="0.28626882"
                           z3="7.6027"
                           zFract="0.34993525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50277"
                           xFract="0.28618268"
                           y3="3.52059"
                           yFract="0.7849489"
                           z3="7.75379"
                           zFract="0.34960096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80091"
                           xFract="0.78586363"
                           y3="1.28119"
                           yFract="0.28565345"
                           z3="7.75091"
                           zFract="0.34945942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07733"
                           xFract="0.78413986"
                           y3="3.51861"
                           yFract="0.78450744"
                           z3="8.08196"
                           zFract="0.35764843"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57477"
                           xFract="0.34164549"
                           y3="1.40581"
                           yFract="0.31343866"
                           z3="11.62561"
                           zFract="0.53836536"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35581"
                           xFract="0.94901565"
                           y3="4.25956"
                           yFract="0.94970926"
                           z3="8.93441"
                           zFract="0.39291456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13285"
                           xFract="0.4382927"
                           y3="-0.23366"
                           yFract="-0.05209671"
                           z3="8.4516"
                           zFract="0.39272535"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03323"
                           xFract="0.94810146"
                           y3="1.96554"
                           yFract="0.43823577"
                           z3="8.77087"
                           zFract="0.3928513"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4962"
                           xFract="0.44524638"
                           y3="2.07695"
                           yFract="0.46307568"
                           z3="11.04542"
                           zFract="0.50722997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06268"
                           xFract="0.13709368"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.30876"
                           zFract="0.24621161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34417"
                           xFract="0.13594139"
                           y3="2.85655"
                           yFract="0.63689489"
                           z3="5.55276"
                           zFract="0.25027548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6390"
                           xFract="0.6352423"
                           y3="0.61481"
                           yFract="0.13707771"
                           z3="5.55257"
                           zFract="0.25027422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93036"
                           xFract="0.63641687"
                           y3="2.85214"
                           yFract="0.63591164"
                           z3="5.71326"
                           zFract="0.25038787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21371"
                           xFract="0.28533282"
                           y3="1.28434"
                           yFract="0.28635577"
                           z3="7.60247"
                           zFract="0.34992067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50323"
                           xFract="0.28621719"
                           y3="3.52108"
                           yFract="0.78505815"
                           z3="7.75379"
                           zFract="0.34959882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80117"
                           xFract="0.78588279"
                           y3="1.28147"
                           yFract="0.28571588"
                           z3="7.75076"
                           zFract="0.34945113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07823"
                           xFract="0.78426499"
                           y3="3.51905"
                           yFract="0.78460554"
                           z3="8.08191"
                           zFract="0.35764274"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57693"
                           xFract="0.34193425"
                           y3="1.40697"
                           yFract="0.31369729"
                           z3="11.6264"
                           zFract="0.53839444"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35618"
                           xFract="0.94904164"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="8.93428"
                           zFract="0.39290668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13333"
                           xFract="0.43834884"
                           y3="-0.23333"
                           yFract="-0.05202313"
                           z3="8.45157"
                           zFract="0.392722"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03369"
                           xFract="0.94812043"
                           y3="1.96617"
                           yFract="0.43837623"
                           z3="8.7708"
                           zFract="0.39284562"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.49887"
                           xFract="0.44560264"
                           y3="2.07839"
                           yFract="0.46339674"
                           z3="11.04764"
                           zFract="0.50732453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06409"
                           xFract="0.13729631"
                           y3="0.61608"
                           yFract="0.13736087"
                           z3="5.30833"
                           zFract="0.24618622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34562"
                           xFract="0.13607845"
                           y3="2.85784"
                           yFract="0.63718251"
                           z3="5.55216"
                           zFract="0.25024085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64018"
                           xFract="0.63534826"
                           y3="0.61591"
                           yFract="0.13732297"
                           z3="5.55213"
                           zFract="0.25024823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93162"
                           xFract="0.63658272"
                           y3="2.85284"
                           yFract="0.63606771"
                           z3="5.71299"
                           zFract="0.25037033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21689"
                           xFract="0.28581767"
                           y3="1.28551"
                           yFract="0.28661663"
                           z3="7.60177"
                           zFract="0.34987654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5046"
                           xFract="0.28632101"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.75379"
                           zFract="0.34959244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80195"
                           xFract="0.7859403"
                           y3="1.28231"
                           yFract="0.28590316"
                           z3="7.7503"
                           zFract="0.34942579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08092"
                           xFract="0.78463955"
                           y3="3.52036"
                           yFract="0.78489762"
                           z3="8.08179"
                           zFract="0.35762713"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58342"
                           xFract="0.34280023"
                           y3="1.41047"
                           yFract="0.31447765"
                           z3="11.62877"
                           zFract="0.53848161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3573"
                           xFract="0.94912157"
                           y3="4.2612"
                           yFract="0.95007491"
                           z3="8.9339"
                           zFract="0.39288347"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13478"
                           xFract="0.43851922"
                           y3="-0.23234"
                           yFract="-0.0518024"
                           z3="8.45149"
                           zFract="0.39271239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03508"
                           xFract="0.94817925"
                           y3="1.96806"
                           yFract="0.43879762"
                           z3="8.77058"
                           zFract="0.39282808"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.50689"
                           xFract="0.44667224"
                           y3="2.08272"
                           yFract="0.46436216"
                           z3="11.05432"
                           zFract="0.50760911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0669"
                           xFract="0.13770073"
                           y3="0.61733"
                           yFract="0.13763957"
                           z3="5.30746"
                           zFract="0.246135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34853"
                           xFract="0.13635449"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.55096"
                           zFract="0.25017156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.6355552"
                           y3="0.61812"
                           yFract="0.13781571"
                           z3="5.55126"
                           zFract="0.25019677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93414"
                           xFract="0.63691442"
                           y3="2.85424"
                           yFract="0.63637985"
                           z3="5.71245"
                           zFract="0.25033526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22327"
                           xFract="0.28679233"
                           y3="1.28784"
                           yFract="0.28713613"
                           z3="7.60038"
                           zFract="0.3497887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50735"
                           xFract="0.28652948"
                           y3="3.52544"
                           yFract="0.78603025"
                           z3="7.75379"
                           zFract="0.34957965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80351"
                           xFract="0.78605531"
                           y3="1.28399"
                           yFract="0.28627774"
                           z3="7.74938"
                           zFract="0.3493751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08629"
                           xFract="0.78538675"
                           y3="3.52298"
                           yFract="0.78548177"
                           z3="8.08153"
                           zFract="0.357595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.5964"
                           xFract="0.34453443"
                           y3="1.41745"
                           yFract="0.31603391"
                           z3="11.63352"
                           zFract="0.53865646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35953"
                           xFract="0.94927948"
                           y3="4.26366"
                           yFract="0.95062339"
                           z3="8.93314"
                           zFract="0.3928371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13769"
                           xFract="0.43886301"
                           y3="-0.23037"
                           yFract="-0.05136317"
                           z3="8.45132"
                           zFract="0.39269269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03786"
                           xFract="0.94829688"
                           y3="1.97184"
                           yFract="0.43964041"
                           z3="8.77014"
                           zFract="0.392793"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.52294"
                           xFract="0.4488156"
                           y3="2.09136"
                           yFract="0.46628853"
                           z3="11.06766"
                           zFract="0.50817735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0677"
                           xFract="0.13778543"
                           y3="0.61796"
                           yFract="0.13778004"
                           z3="5.30803"
                           zFract="0.24615852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34989"
                           xFract="0.13656744"
                           y3="2.86087"
                           yFract="0.63785807"
                           z3="5.55041"
                           zFract="0.25014095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.63578131"
                           y3="0.61873"
                           yFract="0.13795172"
                           z3="5.55052"
                           zFract="0.25015648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93473"
                           xFract="0.63692187"
                           y3="2.8552"
                           yFract="0.63659389"
                           z3="5.71098"
                           zFract="0.25026265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22519"
                           xFract="0.28705579"
                           y3="1.28881"
                           yFract="0.2873524"
                           z3="7.59919"
                           zFract="0.34972543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50902"
                           xFract="0.28668908"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="7.75369"
                           zFract="0.34956766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80503"
                           xFract="0.78615814"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.74966"
                           zFract="0.34938105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08751"
                           xFract="0.78556153"
                           y3="3.52353"
                           yFract="0.7856044"
                           z3="8.08099"
                           zFract="0.3575651"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.60095"
                           xFract="0.3451242"
                           y3="1.42006"
                           yFract="0.31661583"
                           z3="11.63614"
                           zFract="0.53876251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36002"
                           xFract="0.949342"
                           y3="4.26395"
                           yFract="0.95068805"
                           z3="8.93306"
                           zFract="0.39283143"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13895"
                           xFract="0.43904441"
                           y3="-0.22981"
                           yFract="-0.05123832"
                           z3="8.45101"
                           zFract="0.3926735"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03868"
                           xFract="0.94832103"
                           y3="1.97305"
                           yFract="0.43991019"
                           z3="8.76929"
                           zFract="0.39274854"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.53074"
                           xFract="0.44984822"
                           y3="2.09564"
                           yFract="0.46724279"
                           z3="11.0727"
                           zFract="0.50838533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06796"
                           xFract="0.13781348"
                           y3="0.61816"
                           yFract="0.13782463"
                           z3="5.30821"
                           zFract="0.24616592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35033"
                           xFract="0.13663696"
                           y3="2.86101"
                           yFract="0.63788929"
                           z3="5.55024"
                           zFract="0.25013144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64452"
                           xFract="0.6358519"
                           y3="0.61893"
                           yFract="0.13799631"
                           z3="5.55028"
                           zFract="0.25014344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93492"
                           xFract="0.63692417"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.71051"
                           zFract="0.25023942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22581"
                           xFract="0.28714123"
                           y3="1.28912"
                           yFract="0.28742152"
                           z3="7.59881"
                           zFract="0.3497052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50955"
                           xFract="0.28674045"
                           y3="3.52737"
                           yFract="0.78646056"
                           z3="7.75366"
                           zFract="0.34956395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80551"
                           xFract="0.78619096"
                           y3="1.28625"
                           yFract="0.28678162"
                           z3="7.74975"
                           zFract="0.349383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0879"
                           xFract="0.78561693"
                           y3="3.52371"
                           yFract="0.78564453"
                           z3="8.08082"
                           zFract="0.35755566"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6024"
                           xFract="0.34531235"
                           y3="1.42089"
                           yFract="0.31680089"
                           z3="11.63698"
                           zFract="0.53879654"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36018"
                           xFract="0.94936294"
                           y3="4.26404"
                           yFract="0.95070812"
                           z3="8.93303"
                           zFract="0.3928294"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13936"
                           xFract="0.4391048"
                           y3="-0.22964"
                           yFract="-0.05120041"
                           z3="8.45091"
                           zFract="0.39266732"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03894"
                           xFract="0.94832798"
                           y3="1.97344"
                           yFract="0.43999715"
                           z3="8.76902"
                           zFract="0.39273441"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.53323"
                           xFract="0.45017856"
                           y3="2.0970"
                           yFract="0.46754602"
                           z3="11.07431"
                           zFract="0.50845178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06834"
                           xFract="0.13782253"
                           y3="0.61874"
                           yFract="0.13795395"
                           z3="5.3091"
                           zFract="0.24620582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35139"
                           xFract="0.136843"
                           y3="2.8610"
                           yFract="0.63788706"
                           z3="5.54979"
                           zFract="0.25010718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64603"
                           xFract="0.63611051"
                           y3="0.61923"
                           yFract="0.1380632"
                           z3="5.54957"
                           zFract="0.25010511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93521"
                           xFract="0.63687361"
                           y3="2.85647"
                           yFract="0.63687705"
                           z3="5.70881"
                           zFract="0.25015683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22681"
                           xFract="0.28725015"
                           y3="1.28988"
                           yFract="0.28759097"
                           z3="7.59766"
                           zFract="0.34964683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51107"
                           xFract="0.28688993"
                           y3="3.52867"
                           yFract="0.78675041"
                           z3="7.75355"
                           zFract="0.3495522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80716"
                           xFract="0.7863156"
                           y3="1.2880"
                           yFract="0.2871718"
                           z3="7.75029"
                           zFract="0.34940078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08829"
                           xFract="0.78566012"
                           y3="3.5240"
                           yFract="0.78570919"
                           z3="8.08009"
                           zFract="0.35751963"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.60717"
                           xFract="0.34589246"
                           y3="1.42397"
                           yFract="0.3174876"
                           z3="11.63829"
                           zFract="0.5388394"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3604"
                           xFract="0.9494188"
                           y3="4.26392"
                           yFract="0.95068136"
                           z3="8.93305"
                           zFract="0.39282991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14045"
                           xFract="0.43927221"
                           y3="-0.22925"
                           yFract="-0.05111346"
                           z3="8.45052"
                           zFract="0.39264514"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03955"
                           xFract="0.94837261"
                           y3="1.9741"
                           yFract="0.4401443"
                           z3="8.76802"
                           zFract="0.39268439"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.53845"
                           xFract="0.45089787"
                           y3="2.09961"
                           yFract="0.46812794"
                           z3="11.07906"
                           zFract="0.50865632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0689"
                           xFract="0.13783972"
                           y3="0.61956"
                           yFract="0.13813677"
                           z3="5.31037"
                           zFract="0.24626271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35291"
                           xFract="0.13713797"
                           y3="2.86099"
                           yFract="0.63788483"
                           z3="5.54915"
                           zFract="0.25007263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64817"
                           xFract="0.63647647"
                           y3="0.61966"
                           yFract="0.13815907"
                           z3="5.54856"
                           zFract="0.25005059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93563"
                           xFract="0.63680377"
                           y3="2.85783"
                           yFract="0.63718028"
                           z3="5.70639"
                           zFract="0.25003924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22824"
                           xFract="0.28740777"
                           y3="1.29095"
                           yFract="0.28782953"
                           z3="7.59601"
                           zFract="0.34956312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51323"
                           xFract="0.28710317"
                           y3="3.53051"
                           yFract="0.78716066"
                           z3="7.75338"
                           zFract="0.34953488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8095"
                           xFract="0.78649255"
                           y3="1.29048"
                           yFract="0.28772474"
                           z3="7.75105"
                           zFract="0.34942572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08885"
                           xFract="0.78572174"
                           y3="3.52442"
                           yFract="0.78580283"
                           z3="8.07906"
                           zFract="0.35746875"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61397"
                           xFract="0.34672064"
                           y3="1.42835"
                           yFract="0.31846417"
                           z3="11.64015"
                           zFract="0.53890016"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3607"
                           xFract="0.94949568"
                           y3="4.26375"
                           yFract="0.95064346"
                           z3="8.93307"
                           zFract="0.39283027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1420"
                           xFract="0.43951079"
                           y3="-0.2287"
                           yFract="-0.05099083"
                           z3="8.44996"
                           zFract="0.39261334"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0404"
                           xFract="0.94843365"
                           y3="1.97503"
                           yFract="0.44035165"
                           z3="8.7666"
                           zFract="0.39261343"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.54588"
                           xFract="0.45192337"
                           y3="2.10331"
                           yFract="0.46895289"
                           z3="11.08583"
                           zFract="0.5089479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06924"
                           xFract="0.13781438"
                           y3="0.62038"
                           yFract="0.1383196"
                           z3="5.31142"
                           zFract="0.24630987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35401"
                           xFract="0.13738062"
                           y3="2.86072"
                           yFract="0.63782463"
                           z3="5.54874"
                           zFract="0.25005058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63683627"
                           y3="0.61978"
                           yFract="0.13818582"
                           z3="5.54788"
                           zFract="0.25001276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93596"
                           xFract="0.63673429"
                           y3="2.85903"
                           yFract="0.63744783"
                           z3="5.7043"
                           zFract="0.24993774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22922"
                           xFract="0.28749839"
                           y3="1.29184"
                           yFract="0.28802797"
                           z3="7.59455"
                           zFract="0.34948997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51455"
                           xFract="0.2871951"
                           y3="3.53198"
                           yFract="0.78748841"
                           z3="7.7531"
                           zFract="0.34951542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81127"
                           xFract="0.7866415"
                           y3="1.29222"
                           yFract="0.28811269"
                           z3="7.75176"
                           zFract="0.34945118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08925"
                           xFract="0.78571689"
                           y3="3.52516"
                           yFract="0.78596782"
                           z3="8.07778"
                           zFract="0.35740601"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61874"
                           xFract="0.3472952"
                           y3="1.43148"
                           yFract="0.31916203"
                           z3="11.64235"
                           zFract="0.5389849"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36087"
                           xFract="0.94956519"
                           y3="4.26342"
                           yFract="0.95056988"
                           z3="8.93288"
                           zFract="0.39282137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1434"
                           xFract="0.43971259"
                           y3="-0.22808"
                           yFract="-0.0508526"
                           z3="8.44945"
                           zFract="0.39258422"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04132"
                           xFract="0.94856487"
                           y3="1.97545"
                           yFract="0.44044529"
                           z3="8.76544"
                           zFract="0.39255539"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55343"
                           xFract="0.45294542"
                           y3="2.10725"
                           yFract="0.46983135"
                           z3="11.09096"
                           zFract="0.50916142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13781492"
                           y3="0.62041"
                           yFract="0.13832629"
                           z3="5.31146"
                           zFract="0.24631165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35405"
                           xFract="0.13738946"
                           y3="2.86071"
                           yFract="0.6378224"
                           z3="5.54872"
                           zFract="0.25004953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65017"
                           xFract="0.6368498"
                           y3="0.61978"
                           yFract="0.13818582"
                           z3="5.54786"
                           zFract="0.25001162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.63673067"
                           y3="2.85908"
                           yFract="0.63745898"
                           z3="5.70422"
                           zFract="0.24993386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22926"
                           xFract="0.28750168"
                           y3="1.29188"
                           yFract="0.28803689"
                           z3="7.5945"
                           zFract="0.34948743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5146"
                           xFract="0.2871981"
                           y3="3.53204"
                           yFract="0.78750178"
                           z3="7.75308"
                           zFract="0.34951423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81133"
                           xFract="0.78664532"
                           y3="1.29229"
                           yFract="0.2881283"
                           z3="7.75179"
                           zFract="0.34945231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08926"
                           xFract="0.78571549"
                           y3="3.52519"
                           yFract="0.78597451"
                           z3="8.07774"
                           zFract="0.35740404"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61892"
                           xFract="0.34731778"
                           y3="1.43159"
                           yFract="0.31918655"
                           z3="11.64244"
                           zFract="0.53898844"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36088"
                           xFract="0.94956935"
                           y3="4.2634"
                           yFract="0.95056543"
                           z3="8.93287"
                           zFract="0.39282091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14345"
                           xFract="0.43972004"
                           y3="-0.22806"
                           yFract="-0.05084814"
                           z3="8.44943"
                           zFract="0.3925831"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04135"
                           xFract="0.94856956"
                           y3="1.97546"
                           yFract="0.44044752"
                           z3="8.7654"
                           zFract="0.3925534"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55371"
                           xFract="0.45298289"
                           y3="2.1074"
                           yFract="0.4698648"
                           z3="11.09115"
                           zFract="0.50916932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13779715"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.31129"
                           zFract="0.24630337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3539"
                           xFract="0.13737934"
                           y3="2.86054"
                           yFract="0.6377845"
                           z3="5.54884"
                           zFract="0.25005591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65031"
                           xFract="0.63689797"
                           y3="0.61959"
                           yFract="0.13814346"
                           z3="5.54811"
                           zFract="0.25002332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93602"
                           xFract="0.63673145"
                           y3="2.85916"
                           yFract="0.63747681"
                           z3="5.70435"
                           zFract="0.24993971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22928"
                           xFract="0.28750333"
                           y3="1.2919"
                           yFract="0.28804135"
                           z3="7.59441"
                           zFract="0.34948309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5140"
                           xFract="0.28709321"
                           y3="3.53194"
                           yFract="0.78747949"
                           z3="7.75286"
                           zFract="0.34950576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81083"
                           xFract="0.78660974"
                           y3="1.29174"
                           yFract="0.28800567"
                           z3="7.75169"
                           zFract="0.34944995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08946"
                           xFract="0.78569307"
                           y3="3.52574"
                           yFract="0.78609714"
                           z3="8.07721"
                           zFract="0.35737756"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6192"
                           xFract="0.34734193"
                           y3="1.43186"
                           yFract="0.31924675"
                           z3="11.64267"
                           zFract="0.53899802"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36085"
                           xFract="0.94957465"
                           y3="4.2633"
                           yFract="0.95054313"
                           z3="8.93257"
                           zFract="0.39280701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14361"
                           xFract="0.43971987"
                           y3="-0.22778"
                           yFract="-0.05078571"
                           z3="8.44941"
                           zFract="0.39258123"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04171"
                           xFract="0.94866803"
                           y3="1.9752"
                           yFract="0.44038955"
                           z3="8.76552"
                           zFract="0.39255845"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55466"
                           xFract="0.45311436"
                           y3="2.10787"
                           yFract="0.46996959"
                           z3="11.09143"
                           zFract="0.50917899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13776827"
                           y3="0.62083"
                           yFract="0.13841993"
                           z3="5.31102"
                           zFract="0.2462902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35364"
                           xFract="0.13736129"
                           y3="2.86025"
                           yFract="0.63771984"
                           z3="5.54904"
                           zFract="0.25006657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65054"
                           xFract="0.63697687"
                           y3="0.61928"
                           yFract="0.13807434"
                           z3="5.54854"
                           zFract="0.25004345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.63673219"
                           y3="2.85931"
                           yFract="0.63751026"
                           z3="5.70457"
                           zFract="0.24994957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22933"
                           xFract="0.28750855"
                           y3="1.29194"
                           yFract="0.28805026"
                           z3="7.59426"
                           zFract="0.34947581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51298"
                           xFract="0.28691379"
                           y3="3.53178"
                           yFract="0.78744381"
                           z3="7.75248"
                           zFract="0.34949105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8100"
                           xFract="0.78655035"
                           y3="1.29083"
                           yFract="0.28780278"
                           z3="7.75153"
                           zFract="0.34944632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08979"
                           xFract="0.78565358"
                           y3="3.52667"
                           yFract="0.78630449"
                           z3="8.07632"
                           zFract="0.35733309"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61968"
                           xFract="0.34738586"
                           y3="1.4323"
                           yFract="0.31934486"
                           z3="11.64307"
                           zFract="0.53901476"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3608"
                           xFract="0.94958498"
                           y3="4.26312"
                           yFract="0.950503"
                           z3="8.93207"
                           zFract="0.39278388"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14387"
                           xFract="0.43971794"
                           y3="-0.22731"
                           yFract="-0.05068092"
                           z3="8.44937"
                           zFract="0.3925778"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04232"
                           xFract="0.94883372"
                           y3="1.97477"
                           yFract="0.44029368"
                           z3="8.76574"
                           zFract="0.39256778"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55625"
                           xFract="0.4533329"
                           y3="2.10867"
                           yFract="0.47014796"
                           z3="11.09191"
                           zFract="0.5091957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13775717"
                           y3="0.62093"
                           yFract="0.13844223"
                           z3="5.31081"
                           zFract="0.24628013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35347"
                           xFract="0.13734841"
                           y3="2.86007"
                           yFract="0.63767971"
                           z3="5.54912"
                           zFract="0.25007114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65058"
                           xFract="0.63700348"
                           y3="0.61911"
                           yFract="0.13803644"
                           z3="5.54874"
                           zFract="0.25005304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.63672886"
                           y3="2.85934"
                           yFract="0.63751694"
                           z3="5.70479"
                           zFract="0.24995989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22917"
                           xFract="0.28748095"
                           y3="1.29191"
                           yFract="0.28804358"
                           z3="7.59425"
                           zFract="0.34947585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51254"
                           xFract="0.28684205"
                           y3="3.53166"
                           yFract="0.78741706"
                           z3="7.75228"
                           zFract="0.34948309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80962"
                           xFract="0.78651686"
                           y3="1.29047"
                           yFract="0.28772251"
                           z3="7.75148"
                           zFract="0.34944566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08976"
                           xFract="0.78562113"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="8.07582"
                           zFract="0.3573092"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62038"
                           xFract="0.34745566"
                           y3="1.43289"
                           yFract="0.3194764"
                           z3="11.64293"
                           zFract="0.53900516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36076"
                           xFract="0.94958835"
                           y3="4.26302"
                           yFract="0.9504807"
                           z3="8.93183"
                           zFract="0.39277285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14395"
                           xFract="0.43970786"
                           y3="-0.22708"
                           yFract="-0.05062964"
                           z3="8.44928"
                           zFract="0.39257295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04262"
                           xFract="0.94891504"
                           y3="1.97456"
                           yFract="0.44024686"
                           z3="8.76576"
                           zFract="0.39256821"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55656"
                           xFract="0.4533895"
                           y3="2.1087"
                           yFract="0.47015464"
                           z3="11.0924"
                           zFract="0.50921786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13775272"
                           y3="0.62097"
                           yFract="0.13845115"
                           z3="5.31073"
                           zFract="0.24627629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3534"
                           xFract="0.13734265"
                           y3="2.8600"
                           yFract="0.6376641"
                           z3="5.54915"
                           zFract="0.25007287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6506"
                           xFract="0.63701512"
                           y3="0.61904"
                           yFract="0.13802083"
                           z3="5.54882"
                           zFract="0.25005688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.63672775"
                           y3="2.85935"
                           yFract="0.63751917"
                           z3="5.70488"
                           zFract="0.24996412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22911"
                           xFract="0.28747046"
                           y3="1.2919"
                           yFract="0.28804135"
                           z3="7.59425"
                           zFract="0.34947604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51237"
                           xFract="0.28681474"
                           y3="3.53161"
                           yFract="0.78740591"
                           z3="7.7522"
                           zFract="0.34947989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80947"
                           xFract="0.78650341"
                           y3="1.29033"
                           yFract="0.2876913"
                           z3="7.75147"
                           zFract="0.34944586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08975"
                           xFract="0.78560809"
                           y3="3.52701"
                           yFract="0.7863803"
                           z3="8.07563"
                           zFract="0.3573001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62066"
                           xFract="0.34748536"
                           y3="1.43311"
                           yFract="0.31952545"
                           z3="11.64287"
                           zFract="0.53900115"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36075"
                           xFract="0.94959086"
                           y3="4.26298"
                           yFract="0.95047178"
                           z3="8.93175"
                           zFract="0.39276918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14399"
                           xFract="0.4397056"
                           y3="-0.22699"
                           yFract="-0.05060957"
                           z3="8.44924"
                           zFract="0.39257079"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04274"
                           xFract="0.94894713"
                           y3="1.97448"
                           yFract="0.44022902"
                           z3="8.76578"
                           zFract="0.39256894"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55668"
                           xFract="0.45341159"
                           y3="2.10871"
                           yFract="0.47015687"
                           z3="11.09259"
                           zFract="0.50922645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13774384"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.31056"
                           zFract="0.24626814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35327"
                           xFract="0.13733307"
                           y3="2.85986"
                           yFract="0.63763288"
                           z3="5.54922"
                           zFract="0.25007678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65064"
                           xFract="0.63703729"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.54898"
                           zFract="0.25006452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93612"
                           xFract="0.63672746"
                           y3="2.85937"
                           yFract="0.63752363"
                           z3="5.70505"
                           zFract="0.24997207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22899"
                           xFract="0.28744948"
                           y3="1.29188"
                           yFract="0.28803689"
                           z3="7.59424"
                           zFract="0.34947595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51203"
                           xFract="0.28676011"
                           y3="3.53151"
                           yFract="0.78738362"
                           z3="7.75204"
                           zFract="0.3494735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80918"
                           xFract="0.78647845"
                           y3="1.29005"
                           yFract="0.28762887"
                           z3="7.75143"
                           zFract="0.34944528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08973"
                           xFract="0.78558312"
                           y3="3.5272"
                           yFract="0.78642266"
                           z3="8.07524"
                           zFract="0.35728146"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6212"
                           xFract="0.34753867"
                           y3="1.43357"
                           yFract="0.31962801"
                           z3="11.64276"
                           zFract="0.53899364"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36072"
                           xFract="0.94959506"
                           y3="4.26289"
                           yFract="0.95045172"
                           z3="8.93157"
                           zFract="0.39276093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14406"
                           xFract="0.43969914"
                           y3="-0.22681"
                           yFract="-0.05056944"
                           z3="8.44917"
                           zFract="0.39256699"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04297"
                           xFract="0.94900936"
                           y3="1.97432"
                           yFract="0.44019335"
                           z3="8.7658"
                           zFract="0.39256949"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55692"
                           xFract="0.45345577"
                           y3="2.10873"
                           yFract="0.47016133"
                           z3="11.09297"
                           zFract="0.50924364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06926"
                           xFract="0.13774828"
                           y3="0.62101"
                           yFract="0.13846006"
                           z3="5.31065"
                           zFract="0.24627245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35334"
                           xFract="0.13733883"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.54918"
                           zFract="0.25007457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65062"
                           xFract="0.63702565"
                           y3="0.61898"
                           yFract="0.13800746"
                           z3="5.5489"
                           zFract="0.25006069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.63672664"
                           y3="2.85936"
                           yFract="0.6375214"
                           z3="5.70496"
                           zFract="0.24996788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22905"
                           xFract="0.28745997"
                           y3="1.29189"
                           yFract="0.28803912"
                           z3="7.59424"
                           zFract="0.34947576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51221"
                           xFract="0.28678936"
                           y3="3.53156"
                           yFract="0.78739476"
                           z3="7.75213"
                           zFract="0.34947714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80933"
                           xFract="0.78649079"
                           y3="1.2902"
                           yFract="0.28766231"
                           z3="7.75145"
                           zFract="0.34944554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08974"
                           xFract="0.78559616"
                           y3="3.5271"
                           yFract="0.78640036"
                           z3="8.07545"
                           zFract="0.3572915"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62091"
                           xFract="0.34750926"
                           y3="1.43333"
                           yFract="0.3195745"
                           z3="11.64282"
                           zFract="0.53899771"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36073"
                           xFract="0.94959144"
                           y3="4.26294"
                           yFract="0.95046286"
                           z3="8.93166"
                           zFract="0.39276506"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14402"
                           xFract="0.4397014"
                           y3="-0.2269"
                           yFract="-0.0505895"
                           z3="8.44921"
                           zFract="0.39256914"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04285"
                           xFract="0.94897617"
                           y3="1.97441"
                           yFract="0.44021342"
                           z3="8.76579"
                           zFract="0.39256921"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55679"
                           xFract="0.45343174"
                           y3="2.10872"
                           yFract="0.4701591"
                           z3="11.09277"
                           zFract="0.50923461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06924"
                           xFract="0.13774442"
                           y3="0.62101"
                           yFract="0.13846006"
                           z3="5.31051"
                           zFract="0.24626591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35324"
                           xFract="0.13733282"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.54917"
                           zFract="0.25007459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65057"
                           xFract="0.63702376"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.54895"
                           zFract="0.25006331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.63672253"
                           y3="2.85931"
                           yFract="0.63751026"
                           z3="5.70514"
                           zFract="0.24997659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22875"
                           xFract="0.28740864"
                           y3="1.29183"
                           yFract="0.28802574"
                           z3="7.59428"
                           zFract="0.34947861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51217"
                           xFract="0.28679162"
                           y3="3.53147"
                           yFract="0.7873747"
                           z3="7.75206"
                           zFract="0.3494741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80927"
                           xFract="0.78647474"
                           y3="1.29024"
                           yFract="0.28767123"
                           z3="7.75149"
                           zFract="0.34944753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08945"
                           xFract="0.78556675"
                           y3="3.52686"
                           yFract="0.78634685"
                           z3="8.07521"
                           zFract="0.35728142"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62112"
                           xFract="0.34752542"
                           y3="1.43355"
                           yFract="0.31962356"
                           z3="11.64278"
                           zFract="0.53899485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36069"
                           xFract="0.94959259"
                           y3="4.26286"
                           yFract="0.95044503"
                           z3="8.9316"
                           zFract="0.39276248"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1440"
                           xFract="0.43968976"
                           y3="-0.22683"
                           yFract="-0.0505739"
                           z3="8.44907"
                           zFract="0.39256248"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04295"
                           xFract="0.94899994"
                           y3="1.97437"
                           yFract="0.4402045"
                           z3="8.76567"
                           zFract="0.39256333"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55714"
                           xFract="0.45348608"
                           y3="2.10884"
                           yFract="0.47018586"
                           z3="11.0929"
                           zFract="0.50923953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06919"
                           xFract="0.13773697"
                           y3="0.62099"
                           yFract="0.1384556"
                           z3="5.31009"
                           zFract="0.24624629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35294"
                           xFract="0.13731592"
                           y3="2.85944"
                           yFract="0.63753924"
                           z3="5.54913"
                           zFract="0.25007419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65043"
                           xFract="0.63702002"
                           y3="0.6187"
                           yFract="0.13794503"
                           z3="5.5491"
                           zFract="0.25007114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93588"
                           xFract="0.63670217"
                           y3="2.85918"
                           yFract="0.63748127"
                           z3="5.70569"
                           zFract="0.25000326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22786"
                           xFract="0.28725879"
                           y3="1.29163"
                           yFract="0.28798115"
                           z3="7.59439"
                           zFract="0.3494867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51208"
                           xFract="0.2868031"
                           y3="3.53121"
                           yFract="0.78731673"
                           z3="7.75185"
                           zFract="0.34946489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80909"
                           xFract="0.78642662"
                           y3="1.29036"
                           yFract="0.28769799"
                           z3="7.75159"
                           zFract="0.34945256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08857"
                           xFract="0.78547547"
                           y3="3.52615"
                           yFract="0.78618855"
                           z3="8.07448"
                           zFract="0.35725072"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62173"
                           xFract="0.34756894"
                           y3="1.43422"
                           yFract="0.31977294"
                           z3="11.64266"
                           zFract="0.53898631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36055"
                           xFract="0.94959329"
                           y3="4.26261"
                           yFract="0.95038929"
                           z3="8.93142"
                           zFract="0.39275481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14394"
                           xFract="0.43965373"
                           y3="-0.22661"
                           yFract="-0.05052485"
                           z3="8.44864"
                           zFract="0.39254201"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04325"
                           xFract="0.94907238"
                           y3="1.97424"
                           yFract="0.44017551"
                           z3="8.7653"
                           zFract="0.39254524"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.55817"
                           xFract="0.45364412"
                           y3="2.10921"
                           yFract="0.47026835"
                           z3="11.09328"
                           zFract="0.50925385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06907"
                           xFract="0.1377171"
                           y3="0.62096"
                           yFract="0.13844892"
                           z3="5.30926"
                           zFract="0.24620755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35234"
                           xFract="0.13728099"
                           y3="2.85871"
                           yFract="0.63737648"
                           z3="5.54905"
                           zFract="0.25007337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63700867"
                           y3="0.61828"
                           yFract="0.13785138"
                           z3="5.54939"
                           zFract="0.25008638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93554"
                           xFract="0.6366642"
                           y3="2.85893"
                           yFract="0.63742553"
                           z3="5.70679"
                           zFract="0.25005652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22607"
                           xFract="0.28695493"
                           y3="1.29125"
                           yFract="0.28789642"
                           z3="7.59462"
                           zFract="0.34950334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51188"
                           xFract="0.28682218"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.75143"
                           zFract="0.34944654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80872"
                           xFract="0.78632732"
                           y3="1.29061"
                           yFract="0.28775373"
                           z3="7.75181"
                           zFract="0.34946359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08682"
                           xFract="0.78529485"
                           y3="3.52473"
                           yFract="0.78587195"
                           z3="8.07304"
                           zFract="0.35719025"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62296"
                           xFract="0.34765902"
                           y3="1.43555"
                           yFract="0.32006947"
                           z3="11.64241"
                           zFract="0.53896875"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36027"
                           xFract="0.94959247"
                           y3="4.26213"
                           yFract="0.95028227"
                           z3="8.93106"
                           zFract="0.39273945"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14381"
                           xFract="0.43957973"
                           y3="-0.22617"
                           yFract="-0.05042674"
                           z3="8.44777"
                           zFract="0.39250063"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04384"
                           xFract="0.9492131"
                           y3="1.9740"
                           yFract="0.440122"
                           z3="8.76458"
                           zFract="0.39250999"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56025"
                           xFract="0.45396406"
                           y3="2.10995"
                           yFract="0.47043334"
                           z3="11.09405"
                           zFract="0.50928292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06912"
                           xFract="0.13772455"
                           y3="0.62098"
                           yFract="0.13845337"
                           z3="5.30964"
                           zFract="0.24622529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35262"
                           xFract="0.13729848"
                           y3="2.85904"
                           yFract="0.63745006"
                           z3="5.54908"
                           zFract="0.25007342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65027"
                           xFract="0.63701463"
                           y3="0.61847"
                           yFract="0.13789375"
                           z3="5.54926"
                           zFract="0.25007953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93569"
                           xFract="0.63668098"
                           y3="2.85904"
                           yFract="0.63745006"
                           z3="5.70629"
                           zFract="0.25003233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22689"
                           xFract="0.28709458"
                           y3="1.29142"
                           yFract="0.28793433"
                           z3="7.59451"
                           zFract="0.3494955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51197"
                           xFract="0.28681293"
                           y3="3.53093"
                           yFract="0.7872543"
                           z3="7.75162"
                           zFract="0.34945483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80888"
                           xFract="0.78637047"
                           y3="1.2905"
                           yFract="0.2877292"
                           z3="7.75171"
                           zFract="0.34945859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08762"
                           xFract="0.78537733"
                           y3="3.52538"
                           yFract="0.78601687"
                           z3="8.0737"
                           zFract="0.35721797"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6224"
                           xFract="0.34761851"
                           y3="1.43494"
                           yFract="0.31993347"
                           z3="11.64253"
                           zFract="0.53897705"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3604"
                           xFract="0.94959316"
                           y3="4.26235"
                           yFract="0.95033132"
                           z3="8.93123"
                           zFract="0.39274672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14387"
                           xFract="0.43961354"
                           y3="-0.22637"
                           yFract="-0.05047134"
                           z3="8.44817"
                           zFract="0.39251966"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04357"
                           xFract="0.94914868"
                           y3="1.97411"
                           yFract="0.44014653"
                           z3="8.76491"
                           zFract="0.39252614"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.5593"
                           xFract="0.45381816"
                           y3="2.10961"
                           yFract="0.47035754"
                           z3="11.0937"
                           zFract="0.50926973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06895"
                           xFract="0.13771612"
                           y3="0.62076"
                           yFract="0.13840432"
                           z3="5.30946"
                           zFract="0.24621766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35255"
                           xFract="0.1373016"
                           y3="2.85889"
                           yFract="0.63741661"
                           z3="5.54895"
                           zFract="0.25006775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65006"
                           xFract="0.63698625"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.54929"
                           zFract="0.25008173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93545"
                           xFract="0.63665791"
                           y3="2.85883"
                           yFract="0.63740324"
                           z3="5.7064"
                           zFract="0.25003856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22656"
                           xFract="0.2870541"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.59437"
                           zFract="0.34949021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51166"
                           xFract="0.28676854"
                           y3="3.53079"
                           yFract="0.78722308"
                           z3="7.75154"
                           zFract="0.34945219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80855"
                           xFract="0.78632777"
                           y3="1.29031"
                           yFract="0.28768684"
                           z3="7.75185"
                           zFract="0.34946646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08731"
                           xFract="0.78534183"
                           y3="3.52516"
                           yFract="0.78596782"
                           z3="8.07336"
                           zFract="0.35720321"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62241"
                           xFract="0.34760045"
                           y3="1.43512"
                           yFract="0.3199736"
                           z3="11.64259"
                           zFract="0.53897955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36002"
                           xFract="0.94955524"
                           y3="4.26203"
                           yFract="0.95025997"
                           z3="8.93087"
                           zFract="0.39273138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14366"
                           xFract="0.43957738"
                           y3="-0.22641"
                           yFract="-0.05048025"
                           z3="8.44786"
                           zFract="0.39250571"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04348"
                           xFract="0.94913684"
                           y3="1.97406"
                           yFract="0.44013538"
                           z3="8.76479"
                           zFract="0.39252083"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56056"
                           xFract="0.45399956"
                           y3="2.11017"
                           yFract="0.4704824"
                           z3="11.09375"
                           zFract="0.50926751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06895"
                           xFract="0.13771612"
                           y3="0.62076"
                           yFract="0.13840432"
                           z3="5.30946"
                           zFract="0.24621766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35255"
                           xFract="0.13730049"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.54896"
                           zFract="0.2500682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65006"
                           xFract="0.63698625"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.54929"
                           zFract="0.25008173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93545"
                           xFract="0.63665791"
                           y3="2.85883"
                           yFract="0.63740324"
                           z3="5.70639"
                           zFract="0.25003809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22657"
                           xFract="0.28705493"
                           y3="1.29122"
                           yFract="0.28788973"
                           z3="7.59438"
                           zFract="0.34949063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51167"
                           xFract="0.28677048"
                           y3="3.53079"
                           yFract="0.78722308"
                           z3="7.75155"
                           zFract="0.34945263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80856"
                           xFract="0.78632971"
                           y3="1.29031"
                           yFract="0.28768684"
                           z3="7.75184"
                           zFract="0.34946596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08732"
                           xFract="0.78534376"
                           y3="3.52516"
                           yFract="0.78596782"
                           z3="8.07336"
                           zFract="0.35720318"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62241"
                           xFract="0.34760045"
                           y3="1.43512"
                           yFract="0.3199736"
                           z3="11.64259"
                           zFract="0.53897955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36003"
                           xFract="0.94955606"
                           y3="4.26204"
                           yFract="0.9502622"
                           z3="8.93088"
                           zFract="0.3927318"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14366"
                           xFract="0.43957738"
                           y3="-0.22641"
                           yFract="-0.05048025"
                           z3="8.44786"
                           zFract="0.39250571"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04348"
                           xFract="0.94913684"
                           y3="1.97406"
                           yFract="0.44013538"
                           z3="8.7648"
                           zFract="0.3925213"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56053"
                           xFract="0.45399487"
                           y3="2.11016"
                           yFract="0.47048017"
                           z3="11.09375"
                           zFract="0.50926762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0688"
                           xFract="0.13770822"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.3094"
                           zFract="0.24621558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35253"
                           xFract="0.1373044"
                           y3="2.85883"
                           yFract="0.63740324"
                           z3="5.54885"
                           zFract="0.25006319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6499"
                           xFract="0.63696198"
                           y3="0.6183"
                           yFract="0.13785584"
                           z3="5.54929"
                           zFract="0.25008229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93528"
                           xFract="0.63664503"
                           y3="2.85865"
                           yFract="0.6373631"
                           z3="5.70637"
                           zFract="0.25003794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22645"
                           xFract="0.2870495"
                           y3="1.29106"
                           yFract="0.28785406"
                           z3="7.59421"
                           zFract="0.34948323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5114"
                           xFract="0.28672716"
                           y3="3.53071"
                           yFract="0.78720525"
                           z3="7.75151"
                           zFract="0.34945166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80829"
                           xFract="0.78629972"
                           y3="1.29011"
                           yFract="0.28764225"
                           z3="7.75194"
                           zFract="0.34947179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08721"
                           xFract="0.78532805"
                           y3="3.52511"
                           yFract="0.78595667"
                           z3="8.07318"
                           zFract="0.35719509"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62269"
                           xFract="0.34762015"
                           y3="1.43543"
                           yFract="0.32004272"
                           z3="11.64244"
                           zFract="0.53897115"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35971"
                           xFract="0.94952085"
                           y3="4.2618"
                           yFract="0.95020869"
                           z3="8.9306"
                           zFract="0.39271992"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14347"
                           xFract="0.43954953"
                           y3="-0.22649"
                           yFract="-0.05049809"
                           z3="8.44768"
                           zFract="0.39249791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04333"
                           xFract="0.94911117"
                           y3="1.97403"
                           yFract="0.44012869"
                           z3="8.76477"
                           zFract="0.39252037"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56108"
                           xFract="0.45408343"
                           y3="2.11032"
                           yFract="0.47051584"
                           z3="11.09395"
                           zFract="0.50927519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06833"
                           xFract="0.13768066"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.30923"
                           zFract="0.24620987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35248"
                           xFract="0.13731694"
                           y3="2.85863"
                           yFract="0.63735864"
                           z3="5.54851"
                           zFract="0.25004764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64942"
                           xFract="0.63689028"
                           y3="0.61811"
                           yFract="0.13781348"
                           z3="5.54928"
                           zFract="0.25008352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93475"
                           xFract="0.63660143"
                           y3="2.85812"
                           yFract="0.63724493"
                           z3="5.7063"
                           zFract="0.25003705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22608"
                           xFract="0.28702794"
                           y3="1.29061"
                           yFract="0.28775373"
                           z3="7.59373"
                           zFract="0.34946242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51061"
                           xFract="0.2866022"
                           y3="3.53046"
                           yFract="0.78714951"
                           z3="7.75142"
                           zFract="0.34945011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80748"
                           xFract="0.78620865"
                           y3="1.28952"
                           yFract="0.2875107"
                           z3="7.75224"
                           zFract="0.34948926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0869"
                           xFract="0.78528589"
                           y3="3.52495"
                           yFract="0.785921"
                           z3="8.07264"
                           zFract="0.35717079"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62353"
                           xFract="0.34767926"
                           y3="1.43636"
                           yFract="0.32025007"
                           z3="11.64199"
                           zFract="0.53894595"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35876"
                           xFract="0.94941493"
                           y3="4.2611"
                           yFract="0.95005262"
                           z3="8.92978"
                           zFract="0.39268517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14289"
                           xFract="0.43946739"
                           y3="-0.22676"
                           yFract="-0.05055829"
                           z3="8.44712"
                           zFract="0.39247363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04287"
                           xFract="0.94903223"
                           y3="1.97394"
                           yFract="0.44010863"
                           z3="8.76469"
                           zFract="0.39251807"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56273"
                           xFract="0.45435022"
                           y3="2.11079"
                           yFract="0.47062063"
                           z3="11.09456"
                           zFract="0.50929841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06741"
                           xFract="0.13763052"
                           y3="0.61885"
                           yFract="0.13797847"
                           z3="5.30889"
                           zFract="0.24619842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35237"
                           xFract="0.13733899"
                           y3="2.85824"
                           yFract="0.63727169"
                           z3="5.54784"
                           zFract="0.25001702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64845"
                           xFract="0.63674607"
                           y3="0.61772"
                           yFract="0.13772653"
                           z3="5.54925"
                           zFract="0.25008556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93371"
                           xFract="0.63651809"
                           y3="2.85706"
                           yFract="0.6370086"
                           z3="5.70615"
                           zFract="0.25003475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22535"
                           xFract="0.28698677"
                           y3="1.28971"
                           yFract="0.28755306"
                           z3="7.59275"
                           zFract="0.34941982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50902"
                           xFract="0.28635034"
                           y3="3.52996"
                           yFract="0.78703803"
                           z3="7.75123"
                           zFract="0.34944658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80586"
                           xFract="0.78602651"
                           y3="1.28834"
                           yFract="0.28724761"
                           z3="7.75284"
                           zFract="0.34952419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08628"
                           xFract="0.78520267"
                           y3="3.52462"
                           yFract="0.78584742"
                           z3="8.07157"
                           zFract="0.35712268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62521"
                           xFract="0.34779637"
                           y3="1.43823"
                           yFract="0.32066701"
                           z3="11.64107"
                           zFract="0.5388946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35686"
                           xFract="0.94920532"
                           y3="4.25968"
                           yFract="0.94973602"
                           z3="8.92812"
                           zFract="0.39261476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14175"
                           xFract="0.43930586"
                           y3="-0.22729"
                           yFract="-0.05067646"
                           z3="8.44601"
                           zFract="0.39242547"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04195"
                           xFract="0.94887325"
                           y3="1.97377"
                           yFract="0.44007072"
                           z3="8.76453"
                           zFract="0.39251347"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56602"
                           xFract="0.45488187"
                           y3="2.11173"
                           yFract="0.47083021"
                           z3="11.09576"
                           zFract="0.50934392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06555"
                           xFract="0.13752526"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.3082"
                           zFract="0.24617508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.13738613"
                           y3="2.85745"
                           yFract="0.63709555"
                           z3="5.54649"
                           zFract="0.24995529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64651"
                           xFract="0.63645542"
                           y3="0.61696"
                           yFract="0.13755708"
                           z3="5.54919"
                           zFract="0.2500896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93162"
                           xFract="0.63634949"
                           y3="2.85494"
                           yFract="0.63653592"
                           z3="5.70585"
                           zFract="0.25003018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22389"
                           xFract="0.28690553"
                           y3="1.2879"
                           yFract="0.28714951"
                           z3="7.5908"
                           zFract="0.34933511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50584"
                           xFract="0.28584772"
                           y3="3.52895"
                           yFract="0.78681284"
                           z3="7.75085"
                           zFract="0.34943952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80262"
                           xFract="0.78566334"
                           y3="1.28597"
                           yFract="0.2867192"
                           z3="7.75405"
                           zFract="0.34959455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08504"
                           xFract="0.78503403"
                           y3="3.52398"
                           yFract="0.78570473"
                           z3="8.06941"
                           zFract="0.35702549"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62857"
                           xFract="0.34803058"
                           y3="1.44197"
                           yFract="0.32150087"
                           z3="11.63925"
                           zFract="0.53879285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35307"
                           xFract="0.94878691"
                           y3="4.25685"
                           yFract="0.94910504"
                           z3="8.92481"
                           zFract="0.39247436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13945"
                           xFract="0.43897893"
                           y3="-0.22835"
                           yFract="-0.0509128"
                           z3="8.44379"
                           zFract="0.3923292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04012"
                           xFract="0.94855944"
                           y3="1.97341"
                           yFract="0.43999046"
                           z3="8.76421"
                           zFract="0.39250426"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57261"
                           xFract="0.45594712"
                           y3="2.11361"
                           yFract="0.47124938"
                           z3="11.09817"
                           zFract="0.5094354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06688"
                           xFract="0.13759913"
                           y3="0.61821"
                           yFract="0.13783578"
                           z3="5.30869"
                           zFract="0.24619159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35231"
                           xFract="0.13735183"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.54745"
                           zFract="0.24999917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6479"
                           xFract="0.63666306"
                           y3="0.61751"
                           yFract="0.13767971"
                           z3="5.54923"
                           zFract="0.25008655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93312"
                           xFract="0.63647067"
                           y3="2.85646"
                           yFract="0.63687482"
                           z3="5.70606"
                           zFract="0.25003321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22494"
                           xFract="0.28696526"
                           y3="1.28919"
                           yFract="0.28743713"
                           z3="7.5922"
                           zFract="0.34939594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50812"
                           xFract="0.28620855"
                           y3="3.52967"
                           yFract="0.78697337"
                           z3="7.75112"
                           zFract="0.34944447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80494"
                           xFract="0.78592306"
                           y3="1.28767"
                           yFract="0.28709823"
                           z3="7.75319"
                           zFract="0.34954447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08593"
                           xFract="0.785155"
                           y3="3.52444"
                           yFract="0.78580729"
                           z3="8.07096"
                           zFract="0.35709523"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62616"
                           xFract="0.3478623"
                           y3="1.43929"
                           yFract="0.32090334"
                           z3="11.64056"
                           zFract="0.53886605"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35579"
                           xFract="0.9490873"
                           y3="4.25888"
                           yFract="0.94955765"
                           z3="8.92719"
                           zFract="0.39257533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1411"
                           xFract="0.43921351"
                           y3="-0.22759"
                           yFract="-0.05074335"
                           z3="8.44539"
                           zFract="0.39239861"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04143"
                           xFract="0.94878383"
                           y3="1.97367"
                           yFract="0.44004843"
                           z3="8.76444"
                           zFract="0.39251089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56789"
                           xFract="0.45518454"
                           y3="2.11226"
                           yFract="0.47094838"
                           z3="11.09644"
                           zFract="0.5093697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06657"
                           xFract="0.13757141"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.3087"
                           zFract="0.24619344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35208"
                           xFract="0.13732846"
                           y3="2.85783"
                           yFract="0.63718028"
                           z3="5.54724"
                           zFract="0.24999025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64762"
                           xFract="0.63663558"
                           y3="0.61727"
                           yFract="0.1376262"
                           z3="5.54908"
                           zFract="0.25008069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93289"
                           xFract="0.63646174"
                           y3="2.85614"
                           yFract="0.63680347"
                           z3="5.70598"
                           zFract="0.25003064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22456"
                           xFract="0.28690956"
                           y3="1.28903"
                           yFract="0.28740145"
                           z3="7.59193"
                           zFract="0.34938457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50776"
                           xFract="0.28617671"
                           y3="3.52933"
                           yFract="0.78689756"
                           z3="7.75095"
                           zFract="0.34943806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80458"
                           xFract="0.78586568"
                           y3="1.28756"
                           yFract="0.2870737"
                           z3="7.75327"
                           zFract="0.34954946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08539"
                           xFract="0.78509503"
                           y3="3.52404"
                           yFract="0.78571811"
                           z3="8.07055"
                           zFract="0.35707813"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62678"
                           xFract="0.34789443"
                           y3="1.44008"
                           yFract="0.32107948"
                           z3="11.64025"
                           zFract="0.53884832"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35523"
                           xFract="0.94902569"
                           y3="4.25846"
                           yFract="0.94946401"
                           z3="8.92695"
                           zFract="0.39256633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14068"
                           xFract="0.43916341"
                           y3="-0.22787"
                           yFract="-0.05080578"
                           z3="8.44506"
                           zFract="0.39238473"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04103"
                           xFract="0.94871982"
                           y3="1.97355"
                           yFract="0.44002167"
                           z3="8.7643"
                           zFract="0.39250564"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.56896"
                           xFract="0.45536252"
                           y3="2.11252"
                           yFract="0.47100635"
                           z3="11.09688"
                           zFract="0.50938693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06563"
                           xFract="0.1374863"
                           y3="0.61705"
                           yFract="0.13757714"
                           z3="5.3087"
                           zFract="0.2461976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35138"
                           xFract="0.13725422"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.54658"
                           zFract="0.24996207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.63655175"
                           y3="0.61658"
                           yFract="0.13747235"
                           z3="5.54863"
                           zFract="0.25006302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93222"
                           xFract="0.63644105"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.70573"
                           zFract="0.25002242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22342"
                           xFract="0.28674248"
                           y3="1.28855"
                           yFract="0.28729443"
                           z3="7.59111"
                           zFract="0.34935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50669"
                           xFract="0.28608424"
                           y3="3.5283"
                           yFract="0.78666792"
                           z3="7.75043"
                           zFract="0.34941835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8035"
                           xFract="0.78569353"
                           y3="1.28723"
                           yFract="0.28700012"
                           z3="7.75352"
                           zFract="0.34956492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08378"
                           xFract="0.78491926"
                           y3="3.52282"
                           yFract="0.7854461"
                           z3="8.06934"
                           zFract="0.35702776"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.62865"
                           xFract="0.34799274"
                           y3="1.44245"
                           yFract="0.32160789"
                           z3="11.63932"
                           zFract="0.53879512"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35356"
                           xFract="0.94884054"
                           y3="4.25722"
                           yFract="0.94918754"
                           z3="8.92624"
                           zFract="0.39253975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13941"
                           xFract="0.43900895"
                           y3="-0.22869"
                           yFract="-0.0509886"
                           z3="8.44408"
                           zFract="0.39234356"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03983"
                           xFract="0.9485267"
                           y3="1.9732"
                           yFract="0.43994364"
                           z3="8.76387"
                           zFract="0.39248942"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57218"
                           xFract="0.45589619"
                           y3="2.11332"
                           yFract="0.47118472"
                           z3="11.09821"
                           zFract="0.50943901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06375"
                           xFract="0.13731609"
                           y3="0.61531"
                           yFract="0.13718919"
                           z3="5.30871"
                           zFract="0.2462064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34998"
                           xFract="0.13710461"
                           y3="2.85619"
                           yFract="0.63681462"
                           z3="5.54528"
                           zFract="0.24990663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64511"
                           xFract="0.63638245"
                           y3="0.61518"
                           yFract="0.13716021"
                           z3="5.54773"
                           zFract="0.25002777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93086"
                           xFract="0.6363947"
                           y3="2.85321"
                           yFract="0.6361502"
                           z3="5.70522"
                           zFract="0.25000556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22114"
                           xFract="0.2864072"
                           y3="1.2876"
                           yFract="0.28708262"
                           z3="7.58947"
                           zFract="0.34928084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28589931"
                           y3="3.52624"
                           yFract="0.78620862"
                           z3="7.7494"
                           zFract="0.34937941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80134"
                           xFract="0.78534813"
                           y3="1.28658"
                           yFract="0.2868552"
                           z3="7.75403"
                           zFract="0.34959628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08054"
                           xFract="0.78456276"
                           y3="3.52039"
                           yFract="0.78490431"
                           z3="8.06691"
                           zFract="0.35692659"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63237"
                           xFract="0.34818438"
                           y3="1.4472"
                           yFract="0.32266695"
                           z3="11.63746"
                           zFract="0.53868875"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35022"
                           xFract="0.94847137"
                           y3="4.25473"
                           yFract="0.94863237"
                           z3="8.92481"
                           zFract="0.39248612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13688"
                           xFract="0.43870308"
                           y3="-0.23034"
                           yFract="-0.05135649"
                           z3="8.44213"
                           zFract="0.39226167"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03742"
                           xFract="0.94813852"
                           y3="1.9725"
                           yFract="0.43978756"
                           z3="8.76303"
                           zFract="0.39245793"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57862"
                           xFract="0.45696353"
                           y3="2.11492"
                           yFract="0.47154145"
                           z3="11.10087"
                           zFract="0.50954317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06362"
                           xFract="0.13730318"
                           y3="0.6152"
                           yFract="0.13716467"
                           z3="5.30871"
                           zFract="0.24620696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34986"
                           xFract="0.13709141"
                           y3="2.8561"
                           yFract="0.63679456"
                           z3="5.54519"
                           zFract="0.24990289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.63637146"
                           y3="0.61507"
                           yFract="0.13713568"
                           z3="5.54767"
                           zFract="0.25002547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93077"
                           xFract="0.63639173"
                           y3="2.85308"
                           yFract="0.63612122"
                           z3="5.70518"
                           zFract="0.25000415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22097"
                           xFract="0.28638321"
                           y3="1.28752"
                           yFract="0.28706478"
                           z3="7.58936"
                           zFract="0.34927628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50439"
                           xFract="0.28588503"
                           y3="3.52609"
                           yFract="0.78617517"
                           z3="7.74932"
                           zFract="0.34937635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80118"
                           xFract="0.78532386"
                           y3="1.28652"
                           yFract="0.28684182"
                           z3="7.75405"
                           zFract="0.34959779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08031"
                           xFract="0.78453717"
                           y3="3.52022"
                           yFract="0.7848664"
                           z3="8.06673"
                           zFract="0.35691905"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63256"
                           xFract="0.34818779"
                           y3="1.4475"
                           yFract="0.32273384"
                           z3="11.63736"
                           zFract="0.53868299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34998"
                           xFract="0.94844496"
                           y3="4.25455"
                           yFract="0.94859223"
                           z3="8.92472"
                           zFract="0.39248287"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13669"
                           xFract="0.43867968"
                           y3="-0.23046"
                           yFract="-0.05138324"
                           z3="8.44199"
                           zFract="0.39225582"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03724"
                           xFract="0.94811149"
                           y3="1.97243"
                           yFract="0.43977196"
                           z3="8.76297"
                           zFract="0.39245574"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.57916"
                           xFract="0.45705016"
                           y3="2.11508"
                           yFract="0.47157713"
                           z3="11.10102"
                           zFract="0.50954842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06323"
                           xFract="0.13726554"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.30873"
                           zFract="0.2462096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3495"
                           xFract="0.13705069"
                           y3="2.85584"
                           yFract="0.63673659"
                           z3="5.54491"
                           zFract="0.24989116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64463"
                           xFract="0.6363374"
                           y3="0.61475"
                           yFract="0.13706434"
                           z3="5.54746"
                           zFract="0.25001714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93049"
                           xFract="0.63638425"
                           y3="2.85266"
                           yFract="0.63602758"
                           z3="5.70506"
                           zFract="0.2500"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22044"
                           xFract="0.28630407"
                           y3="1.28731"
                           yFract="0.28701796"
                           z3="7.58902"
                           zFract="0.34926213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50391"
                           xFract="0.28584221"
                           y3="3.52564"
                           yFract="0.78607484"
                           z3="7.74907"
                           zFract="0.34936669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80072"
                           xFract="0.78525492"
                           y3="1.28634"
                           yFract="0.28680169"
                           z3="7.75411"
                           zFract="0.34960225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07961"
                           xFract="0.78445737"
                           y3="3.51972"
                           yFract="0.78475492"
                           z3="8.06621"
                           zFract="0.35689739"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63314"
                           xFract="0.34819774"
                           y3="1.44842"
                           yFract="0.32293896"
                           z3="11.63707"
                           zFract="0.53866611"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34927"
                           xFract="0.94836545"
                           y3="4.25403"
                           yFract="0.94847629"
                           z3="8.92445"
                           zFract="0.39247306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13614"
                           xFract="0.43861444"
                           y3="-0.23083"
                           yFract="-0.05146574"
                           z3="8.44158"
                           zFract="0.39223869"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03671"
                           xFract="0.94803013"
                           y3="1.97224"
                           yFract="0.43972959"
                           z3="8.76279"
                           zFract="0.3924491"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58079"
                           xFract="0.45730976"
                           y3="2.11558"
                           yFract="0.47168861"
                           z3="11.10148"
                           zFract="0.50956457"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06245"
                           xFract="0.13719138"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.30876"
                           zFract="0.24621442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3488"
                           xFract="0.13697311"
                           y3="2.85532"
                           yFract="0.63662065"
                           z3="5.54436"
                           zFract="0.24986811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64391"
                           xFract="0.63627151"
                           y3="0.61409"
                           yFract="0.13691718"
                           z3="5.54706"
                           zFract="0.25000146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92993"
                           xFract="0.63636705"
                           y3="2.85184"
                           yFract="0.63584475"
                           z3="5.70482"
                           zFract="0.24999167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21939"
                           xFract="0.28614883"
                           y3="1.28688"
                           yFract="0.28692209"
                           z3="7.58834"
                           zFract="0.34923381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50296"
                           xFract="0.28575851"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.74858"
                           zFract="0.34934784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7998"
                           xFract="0.78511593"
                           y3="1.28599"
                           yFract="0.28672366"
                           z3="7.75424"
                           zFract="0.34961161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07821"
                           xFract="0.78429889"
                           y3="3.51871"
                           yFract="0.78452973"
                           z3="8.06518"
                           zFract="0.35685455"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63431"
                           xFract="0.34822069"
                           y3="1.45025"
                           yFract="0.32334698"
                           z3="11.63648"
                           zFract="0.53863186"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34786"
                           xFract="0.94820947"
                           y3="4.25298"
                           yFract="0.94824219"
                           z3="8.92392"
                           zFract="0.39245389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13502"
                           xFract="0.43847899"
                           y3="-0.23156"
                           yFract="-0.0516285"
                           z3="8.44076"
                           zFract="0.39220448"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03564"
                           xFract="0.94786547"
                           y3="1.97186"
                           yFract="0.43964487"
                           z3="8.76244"
                           zFract="0.39243632"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.58405"
                           xFract="0.45782895"
                           y3="2.11658"
                           yFract="0.47191157"
                           z3="11.10241"
                           zFract="0.50959734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0609"
                           xFract="0.13704276"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.30883"
                           zFract="0.24622446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34739"
                           xFract="0.13681713"
                           y3="2.85427"
                           yFract="0.63638654"
                           z3="5.54326"
                           zFract="0.24982207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64247"
                           xFract="0.63613972"
                           y3="0.61277"
                           yFract="0.13662288"
                           z3="5.54625"
                           zFract="0.24996963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92881"
                           xFract="0.63633378"
                           y3="2.85019"
                           yFract="0.63547687"
                           z3="5.70433"
                           zFract="0.24997455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21728"
                           xFract="0.28583753"
                           y3="1.28601"
                           yFract="0.28672811"
                           z3="7.58699"
                           zFract="0.3491777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50106"
                           xFract="0.28558998"
                           y3="3.52295"
                           yFract="0.78547508"
                           z3="7.7476"
                           zFract="0.3493101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79795"
                           xFract="0.78483713"
                           y3="1.28528"
                           yFract="0.28656535"
                           z3="7.75448"
                           zFract="0.34962945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07541"
                           xFract="0.7839808"
                           y3="3.5167"
                           yFract="0.78408159"
                           z3="8.0631"
                           zFract="0.35676792"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63663"
                           xFract="0.34826162"
                           y3="1.45392"
                           yFract="0.32416524"
                           z3="11.63531"
                           zFract="0.53856387"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34502"
                           xFract="0.94789254"
                           y3="4.25089"
                           yFract="0.9477762"
                           z3="8.92284"
                           zFract="0.39241465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13279"
                           xFract="0.43821002"
                           y3="-0.23302"
                           yFract="-0.05195402"
                           z3="8.43912"
                           zFract="0.39213603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03351"
                           xFract="0.9475392"
                           y3="1.97109"
                           yFract="0.43947319"
                           z3="8.76173"
                           zFract="0.39241028"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59058"
                           xFract="0.45886815"
                           y3="2.11859"
                           yFract="0.47235971"
                           z3="11.10426"
                           zFract="0.50966237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06035"
                           xFract="0.13698974"
                           y3="0.61233"
                           yFract="0.13652478"
                           z3="5.30885"
                           zFract="0.24622779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34689"
                           xFract="0.13676156"
                           y3="2.8539"
                           yFract="0.63630405"
                           z3="5.54288"
                           zFract="0.24980621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64196"
                           xFract="0.63609221"
                           y3="0.61231"
                           yFract="0.13652032"
                           z3="5.54596"
                           zFract="0.2499582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92842"
                           xFract="0.6363228"
                           y3="2.84961"
                           yFract="0.63534755"
                           z3="5.70416"
                           zFract="0.24996863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21654"
                           xFract="0.28572779"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.58651"
                           zFract="0.34915771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50039"
                           xFract="0.28553153"
                           y3="3.52231"
                           yFract="0.78533239"
                           z3="7.74726"
                           zFract="0.34929707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7973"
                           xFract="0.78473923"
                           y3="1.28503"
                           yFract="0.28650961"
                           z3="7.75457"
                           zFract="0.34963599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07442"
                           xFract="0.78386826"
                           y3="3.51599"
                           yFract="0.78392328"
                           z3="8.06236"
                           zFract="0.35673707"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63745"
                           xFract="0.34827577"
                           y3="1.45522"
                           yFract="0.32445509"
                           z3="11.6349"
                           zFract="0.53854"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34402"
                           xFract="0.94778139"
                           y3="4.25015"
                           yFract="0.94761121"
                           z3="8.92246"
                           zFract="0.39240086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1320"
                           xFract="0.43811393"
                           y3="-0.23353"
                           yFract="-0.05206773"
                           z3="8.43854"
                           zFract="0.39211181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03275"
                           xFract="0.94742226"
                           y3="1.97082"
                           yFract="0.43941299"
                           z3="8.76147"
                           zFract="0.39240066"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59289"
                           xFract="0.459237"
                           y3="2.11929"
                           yFract="0.47251579"
                           z3="11.10491"
                           zFract="0.50968518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06029"
                           xFract="0.13698147"
                           y3="0.6123"
                           yFract="0.13651809"
                           z3="5.30884"
                           zFract="0.24622754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3467"
                           xFract="0.13673926"
                           y3="2.85377"
                           yFract="0.63627506"
                           z3="5.54284"
                           zFract="0.24980509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64186"
                           xFract="0.63608731"
                           y3="0.61218"
                           yFract="0.13649133"
                           z3="5.54593"
                           zFract="0.24995729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92833"
                           xFract="0.63631428"
                           y3="2.84953"
                           yFract="0.63532971"
                           z3="5.70409"
                           zFract="0.24996572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21635"
                           xFract="0.28570883"
                           y3="1.28555"
                           yFract="0.28662555"
                           z3="7.58648"
                           zFract="0.34915711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50014"
                           xFract="0.28548986"
                           y3="3.52225"
                           yFract="0.78531901"
                           z3="7.74717"
                           zFract="0.34929365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79709"
                           xFract="0.78473306"
                           y3="1.28472"
                           yFract="0.2864405"
                           z3="7.75445"
                           zFract="0.34963146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07434"
                           xFract="0.78384502"
                           y3="3.51606"
                           yFract="0.78393889"
                           z3="8.06226"
                           zFract="0.35673247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63758"
                           xFract="0.34826203"
                           y3="1.45557"
                           yFract="0.32453312"
                           z3="11.6348"
                           zFract="0.53853432"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34385"
                           xFract="0.94776074"
                           y3="4.25004"
                           yFract="0.94758669"
                           z3="8.92241"
                           zFract="0.39239917"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13181"
                           xFract="0.4380883"
                           y3="-0.23363"
                           yFract="-0.05209002"
                           z3="8.43846"
                           zFract="0.39210876"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03258"
                           xFract="0.94741049"
                           y3="1.97063"
                           yFract="0.43937063"
                           z3="8.76148"
                           zFract="0.39240194"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59347"
                           xFract="0.45932691"
                           y3="2.11949"
                           yFract="0.47256038"
                           z3="11.10504"
                           zFract="0.5096893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.06009"
                           xFract="0.1369528"
                           y3="0.61221"
                           yFract="0.13649802"
                           z3="5.30879"
                           zFract="0.24622591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34615"
                           xFract="0.13667736"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.54272"
                           zFract="0.24980169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64156"
                           xFract="0.63607041"
                           y3="0.61181"
                           yFract="0.13640884"
                           z3="5.54585"
                           zFract="0.249955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92807"
                           xFract="0.63629067"
                           y3="2.84929"
                           yFract="0.6352762"
                           z3="5.70388"
                           zFract="0.24995697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21578"
                           xFract="0.28564972"
                           y3="1.28509"
                           yFract="0.28652299"
                           z3="7.58641"
                           zFract="0.34915622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49941"
                           xFract="0.28536761"
                           y3="3.52208"
                           yFract="0.78528111"
                           z3="7.74692"
                           zFract="0.34928425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79649"
                           xFract="0.78471813"
                           y3="1.28381"
                           yFract="0.2862376"
                           z3="7.75409"
                           zFract="0.34961773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07409"
                           xFract="0.78377447"
                           y3="3.51626"
                           yFract="0.78398348"
                           z3="8.06195"
                           zFract="0.35671824"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63797"
                           xFract="0.34821748"
                           y3="1.45665"
                           yFract="0.32477392"
                           z3="11.63448"
                           zFract="0.53851631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34333"
                           xFract="0.94769575"
                           y3="4.24972"
                           yFract="0.94751534"
                           z3="8.92226"
                           zFract="0.39239414"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13127"
                           xFract="0.43801611"
                           y3="-0.23392"
                           yFract="-0.05215468"
                           z3="8.43822"
                           zFract="0.39209948"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03209"
                           xFract="0.94737685"
                           y3="1.97008"
                           yFract="0.439248"
                           z3="8.7615"
                           zFract="0.39240522"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59522"
                           xFract="0.45960194"
                           y3="2.12006"
                           yFract="0.47268746"
                           z3="11.10541"
                           zFract="0.50970075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05971"
                           xFract="0.13689933"
                           y3="0.61203"
                           yFract="0.13645789"
                           z3="5.30869"
                           zFract="0.2462226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34504"
                           xFract="0.13655161"
                           y3="2.85257"
                           yFract="0.63600751"
                           z3="5.54247"
                           zFract="0.24979444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64097"
                           xFract="0.63604075"
                           y3="0.61105"
                           yFract="0.13623939"
                           z3="5.54569"
                           zFract="0.24995043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92755"
                           xFract="0.63624234"
                           y3="2.84882"
                           yFract="0.63517141"
                           z3="5.70346"
                           zFract="0.24993945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21465"
                           xFract="0.28553565"
                           y3="1.28415"
                           yFract="0.28631341"
                           z3="7.58627"
                           zFract="0.34915445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49794"
                           xFract="0.28512229"
                           y3="3.52173"
                           yFract="0.78520307"
                           z3="7.74641"
                           zFract="0.34926503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79527"
                           xFract="0.78468662"
                           y3="1.28197"
                           yFract="0.28582736"
                           z3="7.75338"
                           zFract="0.34959085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0736"
                           xFract="0.7836331"
                           y3="3.51668"
                           yFract="0.78407713"
                           z3="8.06132"
                           zFract="0.35668925"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63875"
                           xFract="0.34812949"
                           y3="1.4588"
                           yFract="0.32525328"
                           z3="11.63385"
                           zFract="0.53848076"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34229"
                           xFract="0.94756688"
                           y3="4.24907"
                           yFract="0.94737042"
                           z3="8.92196"
                           zFract="0.39238408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13017"
                           xFract="0.43786898"
                           y3="-0.23451"
                           yFract="-0.05228623"
                           z3="8.43775"
                           zFract="0.39208148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03109"
                           xFract="0.94730791"
                           y3="1.96896"
                           yFract="0.43899829"
                           z3="8.76154"
                           zFract="0.39241186"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.59871"
                           xFract="0.46014782"
                           y3="2.12122"
                           yFract="0.4729461"
                           z3="11.10616"
                           zFract="0.5097241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05894"
                           xFract="0.13679045"
                           y3="0.61167"
                           yFract="0.13637762"
                           z3="5.3085"
                           zFract="0.24621646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34282"
                           xFract="0.13630123"
                           y3="2.85096"
                           yFract="0.63564854"
                           z3="5.54199"
                           zFract="0.24978091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63979"
                           xFract="0.63597922"
                           y3="0.60955"
                           yFract="0.13590495"
                           z3="5.54538"
                           zFract="0.24994172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92652"
                           xFract="0.63614761"
                           y3="2.84788"
                           yFract="0.63496183"
                           z3="5.70262"
                           zFract="0.24990439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21238"
                           xFract="0.28530448"
                           y3="1.28228"
                           yFract="0.28589648"
                           z3="7.58598"
                           zFract="0.34915045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4950"
                           xFract="0.28463054"
                           y3="3.52104"
                           yFract="0.78504923"
                           z3="7.74539"
                           zFract="0.34922658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79285"
                           xFract="0.78462636"
                           y3="1.2783"
                           yFract="0.2850091"
                           z3="7.75195"
                           zFract="0.34953654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07263"
                           xFract="0.78335338"
                           y3="3.51751"
                           yFract="0.78426218"
                           z3="8.06008"
                           zFract="0.35663219"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64031"
                           xFract="0.34795352"
                           y3="1.4631"
                           yFract="0.32621201"
                           z3="11.6326"
                           zFract="0.53841014"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34022"
                           xFract="0.94731107"
                           y3="4.24777"
                           yFract="0.94708057"
                           z3="8.92136"
                           zFract="0.39236393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12798"
                           xFract="0.43757664"
                           y3="-0.23569"
                           yFract="-0.05254932"
                           z3="8.4368"
                           zFract="0.39204498"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0291"
                           xFract="0.94716974"
                           y3="1.96674"
                           yFract="0.43850332"
                           z3="8.76162"
                           zFract="0.39242508"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60571"
                           xFract="0.46124457"
                           y3="2.12353"
                           yFract="0.47346113"
                           z3="11.10766"
                           zFract="0.50977077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05943"
                           xFract="0.13685963"
                           y3="0.6119"
                           yFract="0.1364289"
                           z3="5.30862"
                           zFract="0.24622032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34424"
                           xFract="0.13646137"
                           y3="2.85199"
                           yFract="0.63587819"
                           z3="5.5423"
                           zFract="0.2497897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64054"
                           xFract="0.63601759"
                           y3="0.61051"
                           yFract="0.13611899"
                           z3="5.54558"
                           zFract="0.24994738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92718"
                           xFract="0.63620857"
                           y3="2.84848"
                           yFract="0.63509561"
                           z3="5.70315"
                           zFract="0.24992647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21383"
                           xFract="0.28545265"
                           y3="1.28347"
                           yFract="0.2861618"
                           z3="7.58616"
                           zFract="0.34915277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49687"
                           xFract="0.2849432"
                           y3="3.52148"
                           yFract="0.78514733"
                           z3="7.74604"
                           zFract="0.34925109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7944"
                           xFract="0.78466614"
                           y3="1.28064"
                           yFract="0.28553082"
                           z3="7.75286"
                           zFract="0.34957106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07325"
                           xFract="0.78353211"
                           y3="3.51698"
                           yFract="0.78414401"
                           z3="8.06087"
                           zFract="0.35666854"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63931"
                           xFract="0.3480645"
                           y3="1.46036"
                           yFract="0.3256011"
                           z3="11.6334"
                           zFract="0.53845532"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34154"
                           xFract="0.94747408"
                           y3="4.2486"
                           yFract="0.94726562"
                           z3="8.92174"
                           zFract="0.39237665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12938"
                           xFract="0.437764"
                           y3="-0.23494"
                           yFract="-0.0523821"
                           z3="8.4374"
                           zFract="0.39206798"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03037"
                           xFract="0.94725756"
                           y3="1.96816"
                           yFract="0.43881992"
                           z3="8.76157"
                           zFract="0.39241669"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60125"
                           xFract="0.46054558"
                           y3="2.12206"
                           yFract="0.47313338"
                           z3="11.10671"
                           zFract="0.5097413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05935"
                           xFract="0.1368475"
                           y3="0.61187"
                           yFract="0.13642221"
                           z3="5.30857"
                           zFract="0.24621824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34395"
                           xFract="0.13643085"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.54227"
                           zFract="0.24978951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64041"
                           xFract="0.63601245"
                           y3="0.61033"
                           yFract="0.13607886"
                           z3="5.54554"
                           zFract="0.24994617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92702"
                           xFract="0.63618652"
                           y3="2.8484"
                           yFract="0.63507777"
                           z3="5.70306"
                           zFract="0.24992283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21351"
                           xFract="0.28541744"
                           y3="1.28323"
                           yFract="0.28610829"
                           z3="7.58618"
                           zFract="0.34915503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49653"
                           xFract="0.28488857"
                           y3="3.52138"
                           yFract="0.78512504"
                           z3="7.7459"
                           zFract="0.34924564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79411"
                           xFract="0.78465894"
                           y3="1.2802"
                           yFract="0.28543272"
                           z3="7.75262"
                           zFract="0.34956132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07311"
                           xFract="0.7835006"
                           y3="3.51702"
                           yFract="0.78415293"
                           z3="8.06077"
                           zFract="0.35666416"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63975"
                           xFract="0.34806516"
                           y3="1.46112"
                           yFract="0.32577055"
                           z3="11.6331"
                           zFract="0.53843864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34132"
                           xFract="0.94744599"
                           y3="4.24847"
                           yFract="0.94723664"
                           z3="8.92174"
                           zFract="0.39237751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1291"
                           xFract="0.43772764"
                           y3="-0.2351"
                           yFract="-0.05241777"
                           z3="8.43732"
                           zFract="0.39206528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0301"
                           xFract="0.94723868"
                           y3="1.96786"
                           yFract="0.43875303"
                           z3="8.76155"
                           zFract="0.39241702"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60191"
                           xFract="0.46065874"
                           y3="2.12219"
                           yFract="0.47316237"
                           z3="11.10702"
                           zFract="0.5097538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05911"
                           xFract="0.1368111"
                           y3="0.61178"
                           yFract="0.13640215"
                           z3="5.30842"
                           zFract="0.24621201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34311"
                           xFract="0.13634175"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.54218"
                           zFract="0.24978879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64001"
                           xFract="0.63599509"
                           y3="0.60979"
                           yFract="0.13595846"
                           z3="5.54544"
                           zFract="0.24994352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92654"
                           xFract="0.6361226"
                           y3="2.84814"
                           yFract="0.6350198"
                           z3="5.70279"
                           zFract="0.24991191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21254"
                           xFract="0.28530987"
                           y3="1.28251"
                           yFract="0.28594776"
                           z3="7.58624"
                           zFract="0.34916186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49549"
                           xFract="0.28472194"
                           y3="3.52107"
                           yFract="0.78505592"
                           z3="7.74546"
                           zFract="0.34922841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79325"
                           xFract="0.78464039"
                           y3="1.27887"
                           yFract="0.28513618"
                           z3="7.75189"
                           zFract="0.3495316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0727"
                           xFract="0.78340912"
                           y3="3.51713"
                           yFract="0.78417746"
                           z3="8.06048"
                           zFract="0.35665149"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64105"
                           xFract="0.34806104"
                           y3="1.46342"
                           yFract="0.32628335"
                           z3="11.63219"
                           zFract="0.53838814"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34065"
                           xFract="0.94736088"
                           y3="4.24807"
                           yFract="0.94714746"
                           z3="8.92172"
                           zFract="0.39237916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12827"
                           xFract="0.43761938"
                           y3="-0.23557"
                           yFract="-0.05252256"
                           z3="8.43707"
                           zFract="0.39205667"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0293"
                           xFract="0.94718286"
                           y3="1.96697"
                           yFract="0.4385546"
                           z3="8.76149"
                           zFract="0.39241799"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60391"
                           xFract="0.46099987"
                           y3="2.1226"
                           yFract="0.47325378"
                           z3="11.10798"
                           zFract="0.50979261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05862"
                           xFract="0.13673747"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.30811"
                           zFract="0.24619913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34142"
                           xFract="0.13616163"
                           y3="2.84978"
                           yFract="0.63538545"
                           z3="5.54201"
                           zFract="0.24978786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63921"
                           xFract="0.63595927"
                           y3="0.60872"
                           yFract="0.13571989"
                           z3="5.54523"
                           zFract="0.24993771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92558"
                           xFract="0.63599253"
                           y3="2.84764"
                           yFract="0.63490832"
                           z3="5.70224"
                           zFract="0.24988959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21061"
                           xFract="0.28509557"
                           y3="1.28108"
                           yFract="0.28562892"
                           z3="7.58635"
                           zFract="0.34917501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49342"
                           xFract="0.28438949"
                           y3="3.52046"
                           yFract="0.78491991"
                           z3="7.74459"
                           zFract="0.34919438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79153"
                           xFract="0.78460218"
                           y3="1.27622"
                           yFract="0.28454534"
                           z3="7.75044"
                           zFract="0.34947263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07187"
                           xFract="0.78322311"
                           y3="3.51736"
                           yFract="0.78422874"
                           z3="8.05989"
                           zFract="0.35662568"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64365"
                           xFract="0.34805392"
                           y3="1.46801"
                           yFract="0.32730674"
                           z3="11.63039"
                           zFract="0.5382881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33933"
                           xFract="0.94719343"
                           y3="4.24728"
                           yFract="0.94697132"
                           z3="8.92169"
                           zFract="0.39238288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1266"
                           xFract="0.43739981"
                           y3="-0.2365"
                           yFract="-0.05272992"
                           z3="8.43657"
                           zFract="0.39203947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0277"
                           xFract="0.94707011"
                           y3="1.9652"
                           yFract="0.43815996"
                           z3="8.76137"
                           zFract="0.39241991"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60789"
                           xFract="0.46167825"
                           y3="2.12342"
                           yFract="0.47343661"
                           z3="11.10988"
                           zFract="0.50986934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.0589"
                           xFract="0.13677938"
                           y3="0.6117"
                           yFract="0.13638431"
                           z3="5.30829"
                           zFract="0.24620662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34239"
                           xFract="0.13626475"
                           y3="2.85054"
                           yFract="0.6355549"
                           z3="5.54211"
                           zFract="0.24978851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63967"
                           xFract="0.63597934"
                           y3="0.60934"
                           yFract="0.13585813"
                           z3="5.54535"
                           zFract="0.249941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92613"
                           xFract="0.63606666"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.70256"
                           zFract="0.2499026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21172"
                           xFract="0.28521909"
                           y3="1.2819"
                           yFract="0.28581175"
                           z3="7.58629"
                           zFract="0.34916761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49461"
                           xFract="0.28458068"
                           y3="3.52081"
                           yFract="0.78499795"
                           z3="7.74509"
                           zFract="0.34921394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79252"
                           xFract="0.78462365"
                           y3="1.27775"
                           yFract="0.28488647"
                           z3="7.75127"
                           zFract="0.34950635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07234"
                           xFract="0.78332842"
                           y3="3.51723"
                           yFract="0.78419975"
                           z3="8.06023"
                           zFract="0.35664057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64215"
                           xFract="0.34805713"
                           y3="1.46537"
                           yFract="0.32671813"
                           z3="11.63143"
                           zFract="0.53834588"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34009"
                           xFract="0.94729038"
                           y3="4.24773"
                           yFract="0.94707165"
                           z3="8.92171"
                           zFract="0.39238088"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12756"
                           xFract="0.43752543"
                           y3="-0.23596"
                           yFract="-0.05260952"
                           z3="8.43686"
                           zFract="0.39204947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02862"
                           xFract="0.94713469"
                           y3="1.96622"
                           yFract="0.43838738"
                           z3="8.76144"
                           zFract="0.39241885"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6056"
                           xFract="0.46128772"
                           y3="2.12295"
                           yFract="0.47333182"
                           z3="11.10878"
                           zFract="0.50982486"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05881"
                           xFract="0.13676865"
                           y3="0.61164"
                           yFract="0.13637093"
                           z3="5.30818"
                           zFract="0.2462018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34221"
                           xFract="0.13625105"
                           y3="2.85035"
                           yFract="0.63551254"
                           z3="5.54216"
                           zFract="0.2497917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63956"
                           xFract="0.6359714"
                           y3="0.60922"
                           yFract="0.13583137"
                           z3="5.5453"
                           zFract="0.24993917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92589"
                           xFract="0.6360247"
                           y3="2.84789"
                           yFract="0.63496406"
                           z3="5.70254"
                           zFract="0.24990242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21133"
                           xFract="0.28516257"
                           y3="1.28173"
                           yFract="0.28577385"
                           z3="7.58641"
                           zFract="0.34917467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49443"
                           xFract="0.28456921"
                           y3="3.5206"
                           yFract="0.78495113"
                           z3="7.74492"
                           zFract="0.3492068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79235"
                           xFract="0.78460744"
                           y3="1.2776"
                           yFract="0.28485303"
                           z3="7.75097"
                           zFract="0.34949294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07208"
                           xFract="0.7833148"
                           y3="3.5169"
                           yFract="0.78412618"
                           z3="8.06028"
                           zFract="0.35664423"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64245"
                           xFract="0.34802628"
                           y3="1.46617"
                           yFract="0.32689649"
                           z3="11.63121"
                           zFract="0.5383333"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33996"
                           xFract="0.94727413"
                           y3="4.24765"
                           yFract="0.94705381"
                           z3="8.92188"
                           zFract="0.3923894"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12729"
                           xFract="0.43749544"
                           y3="-0.23616"
                           yFract="-0.05265411"
                           z3="8.43686"
                           zFract="0.39205059"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02831"
                           xFract="0.94710142"
                           y3="1.96598"
                           yFract="0.43833387"
                           z3="8.76128"
                           zFract="0.3924126"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60642"
                           xFract="0.4614196"
                           y3="2.12319"
                           yFract="0.47338533"
                           z3="11.10899"
                           zFract="0.509832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05856"
                           xFract="0.13673919"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.30784"
                           zFract="0.24618677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34165"
                           xFract="0.1362072"
                           y3="2.84977"
                           yFract="0.63538322"
                           z3="5.54233"
                           zFract="0.2498023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63923"
                           xFract="0.63594758"
                           y3="0.60886"
                           yFract="0.13575111"
                           z3="5.54517"
                           zFract="0.24993459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92516"
                           xFract="0.63589801"
                           y3="2.84776"
                           yFract="0.63493507"
                           z3="5.70249"
                           zFract="0.24990239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21017"
                           xFract="0.28499495"
                           y3="1.28122"
                           yFract="0.28566014"
                           z3="7.58679"
                           zFract="0.34919679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49388"
                           xFract="0.28453396"
                           y3="3.51996"
                           yFract="0.78480843"
                           z3="7.74441"
                           zFract="0.34918541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79184"
                           xFract="0.78455771"
                           y3="1.27716"
                           yFract="0.28475492"
                           z3="7.75008"
                           zFract="0.34945319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07128"
                           xFract="0.78326898"
                           y3="3.51592"
                           yFract="0.78390768"
                           z3="8.06045"
                           zFract="0.35665619"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64335"
                           xFract="0.34793262"
                           y3="1.46858"
                           yFract="0.32743383"
                           z3="11.63055"
                           zFract="0.53829556"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33957"
                           xFract="0.94722428"
                           y3="4.24742"
                           yFract="0.94700253"
                           z3="8.9224"
                           zFract="0.39241543"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1265"
                           xFract="0.43740824"
                           y3="-0.23675"
                           yFract="-0.05278566"
                           z3="8.43685"
                           zFract="0.39205338"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02736"
                           xFract="0.94699661"
                           y3="1.96527"
                           yFract="0.43817557"
                           z3="8.76081"
                           zFract="0.39239437"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.60886"
                           xFract="0.46181024"
                           y3="2.12392"
                           yFract="0.47354809"
                           z3="11.10962"
                           zFract="0.50985344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05805"
                           xFract="0.13667836"
                           y3="0.61113"
                           yFract="0.13625722"
                           z3="5.30716"
                           zFract="0.24615675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34053"
                           xFract="0.13611951"
                           y3="2.84861"
                           yFract="0.63512459"
                           z3="5.54266"
                           zFract="0.24982303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63857"
                           xFract="0.63589884"
                           y3="0.60815"
                           yFract="0.1355928"
                           z3="5.5449"
                           zFract="0.24992495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9237"
                           xFract="0.63564462"
                           y3="2.8475"
                           yFract="0.6348771"
                           z3="5.70239"
                           zFract="0.24990232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20786"
                           xFract="0.28466054"
                           y3="1.28021"
                           yFract="0.28543495"
                           z3="7.58754"
                           zFract="0.3492405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49279"
                           xFract="0.28446428"
                           y3="3.51869"
                           yFract="0.78452527"
                           z3="7.74339"
                           zFract="0.34914258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79082"
                           xFract="0.78445825"
                           y3="1.27628"
                           yFract="0.28455872"
                           z3="7.74828"
                           zFract="0.34937273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06969"
                           xFract="0.78318038"
                           y3="3.51395"
                           yFract="0.78346845"
                           z3="8.06078"
                           zFract="0.35667963"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64515"
                           xFract="0.34774751"
                           y3="1.47338"
                           yFract="0.32850403"
                           z3="11.62923"
                           zFract="0.53822011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33879"
                           xFract="0.94712679"
                           y3="4.24694"
                           yFract="0.94689551"
                           z3="8.92343"
                           zFract="0.39246704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12492"
                           xFract="0.43723272"
                           y3="-0.23792"
                           yFract="-0.05304652"
                           z3="8.43683"
                           zFract="0.39205895"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02547"
                           xFract="0.94678892"
                           y3="1.96385"
                           yFract="0.43785896"
                           z3="8.75987"
                           zFract="0.39235787"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.61375"
                           xFract="0.46259347"
                           y3="2.12538"
                           yFract="0.47387361"
                           z3="11.11088"
                           zFract="0.5098963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05703"
                           xFract="0.1365578"
                           y3="0.61044"
                           yFract="0.13610338"
                           z3="5.30581"
                           zFract="0.24609719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3383"
                           xFract="0.13594605"
                           y3="2.84629"
                           yFract="0.63460732"
                           z3="5.54333"
                           zFract="0.24986493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63726"
                           xFract="0.63580218"
                           y3="0.60674"
                           yFract="0.13527843"
                           z3="5.54435"
                           zFract="0.24990515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92078"
                           xFract="0.63513786"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.70219"
                           zFract="0.24990218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20324"
                           xFract="0.28399392"
                           y3="1.27817"
                           yFract="0.28498011"
                           z3="7.58903"
                           zFract="0.3493275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4906"
                           xFract="0.28432521"
                           y3="3.51613"
                           yFract="0.7839545"
                           z3="7.74135"
                           zFract="0.34905699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78879"
                           xFract="0.78426015"
                           y3="1.27453"
                           yFract="0.28416854"
                           z3="7.7447"
                           zFract="0.34921272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06652"
                           xFract="0.78300511"
                           y3="3.51001"
                           yFract="0.78258999"
                           z3="8.06144"
                           zFract="0.35672647"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64875"
                           xFract="0.34737619"
                           y3="1.48299"
                           yFract="0.33064667"
                           z3="11.62659"
                           zFract="0.5380692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33723"
                           xFract="0.94693071"
                           y3="4.24599"
                           yFract="0.9466837"
                           z3="8.9255"
                           zFract="0.39257073"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12176"
                           xFract="0.4368828"
                           y3="-0.24027"
                           yFract="-0.05357047"
                           z3="8.4368"
                           zFract="0.39207058"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0217"
                           xFract="0.94637438"
                           y3="1.96102"
                           yFract="0.43722799"
                           z3="8.75799"
                           zFract="0.39228483"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.62354"
                           xFract="0.46416186"
                           y3="2.1283"
                           yFract="0.47452465"
                           z3="11.1134"
                           zFract="0.50998199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="1.05682"
                           xFract="0.13653497"
                           y3="0.61028"
                           yFract="0.13606771"
                           z3="5.30563"
                           zFract="0.24608958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33801"
                           xFract="0.13592108"
                           y3="2.84601"
                           yFract="0.6345449"
                           z3="5.54344"
                           zFract="0.24987142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63703"
                           xFract="0.63578104"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.54431"
                           zFract="0.24990428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92037"
                           xFract="0.63506637"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.70215"
                           zFract="0.2499016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20276"
                           xFract="0.28394444"
                           y3="1.27778"
                           yFract="0.28489316"
                           z3="7.58921"
                           zFract="0.34933802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49021"
                           xFract="0.2842909"
                           y3="3.51576"
                           yFract="0.783872"
                           z3="7.74117"
                           zFract="0.34905025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78837"
                           xFract="0.78421449"
                           y3="1.27421"
                           yFract="0.28409719"
                           z3="7.74423"
                           zFract="0.3491923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06612"
                           xFract="0.78297442"
                           y3="3.50959"
                           yFract="0.78249634"
                           z3="8.06165"
                           zFract="0.35673823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64896"
                           xFract="0.34726574"
                           y3="1.48435"
                           yFract="0.3309499"
                           z3="11.62634"
                           zFract="0.53805453"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33694"
                           xFract="0.94689463"
                           y3="4.24581"
                           yFract="0.94664357"
                           z3="8.92568"
                           zFract="0.39258036"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12129"
                           xFract="0.43683969"
                           y3="-0.2407"
                           yFract="-0.05366635"
                           z3="8.43684"
                           zFract="0.39207454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02104"
                           xFract="0.94629565"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="8.75776"
                           zFract="0.39227663"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.62543"
                           xFract="0.46445062"
                           y3="2.12899"
                           yFract="0.47467849"
                           z3="11.1136"
                           zFract="0.50998482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05624"
                           xFract="0.13647059"
                           y3="0.60985"
                           yFract="0.13597184"
                           z3="5.30513"
                           zFract="0.2460684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33723"
                           xFract="0.13585469"
                           y3="2.84525"
                           yFract="0.63437545"
                           z3="5.54374"
                           zFract="0.24988908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6364"
                           xFract="0.63572032"
                           y3="0.60598"
                           yFract="0.13510898"
                           z3="5.5442"
                           zFract="0.24990183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91928"
                           xFract="0.63487674"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.70202"
                           zFract="0.24989893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20148"
                           xFract="0.2838147"
                           y3="1.27672"
                           yFract="0.28465682"
                           z3="7.58967"
                           zFract="0.34936517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48914"
                           xFract="0.28419732"
                           y3="3.51474"
                           yFract="0.78364458"
                           z3="7.74068"
                           zFract="0.34903193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78725"
                           xFract="0.7840957"
                           y3="1.27333"
                           yFract="0.28390099"
                           z3="7.74295"
                           zFract="0.34913665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06503"
                           xFract="0.78289142"
                           y3="3.50844"
                           yFract="0.78223994"
                           z3="8.06224"
                           zFract="0.35677112"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64953"
                           xFract="0.34696612"
                           y3="1.48804"
                           yFract="0.33177262"
                           z3="11.62566"
                           zFract="0.53801467"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33618"
                           xFract="0.94680212"
                           y3="4.24532"
                           yFract="0.94653432"
                           z3="8.92619"
                           zFract="0.39260741"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1200"
                           xFract="0.43671913"
                           y3="-0.24186"
                           yFract="-0.05392498"
                           z3="8.43693"
                           zFract="0.39208444"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01926"
                           xFract="0.94608369"
                           y3="1.95939"
                           yFract="0.43686457"
                           z3="8.75715"
                           zFract="0.39225499"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63057"
                           xFract="0.46523553"
                           y3="2.13087"
                           yFract="0.47509766"
                           z3="11.11414"
                           zFract="0.50999231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05636"
                           xFract="0.13648491"
                           y3="0.60993"
                           yFract="0.13598967"
                           z3="5.30523"
                           zFract="0.24607263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33738"
                           xFract="0.13586814"
                           y3="2.84539"
                           yFract="0.63440666"
                           z3="5.54368"
                           zFract="0.24988559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63652"
                           xFract="0.63573131"
                           y3="0.60609"
                           yFract="0.13513351"
                           z3="5.54422"
                           zFract="0.24990224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91949"
                           xFract="0.63491401"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.70205"
                           zFract="0.24989969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20173"
                           xFract="0.28384082"
                           y3="1.27692"
                           yFract="0.28470141"
                           z3="7.58958"
                           zFract="0.34935987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48935"
                           xFract="0.28421571"
                           y3="3.51494"
                           yFract="0.78368918"
                           z3="7.74078"
                           zFract="0.34903571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78747"
                           xFract="0.78411935"
                           y3="1.2735"
                           yFract="0.28393889"
                           z3="7.7432"
                           zFract="0.34914752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06524"
                           xFract="0.78290758"
                           y3="3.50866"
                           yFract="0.78228899"
                           z3="8.06212"
                           zFract="0.35676448"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64942"
                           xFract="0.34702482"
                           y3="1.48732"
                           yFract="0.33161209"
                           z3="11.6258"
                           zFract="0.53802279"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33633"
                           xFract="0.94682113"
                           y3="4.24541"
                           yFract="0.94655438"
                           z3="8.92609"
                           zFract="0.39260212"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12025"
                           xFract="0.43674192"
                           y3="-0.24163"
                           yFract="-0.0538737"
                           z3="8.43691"
                           zFract="0.39208239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01961"
                           xFract="0.94612581"
                           y3="1.95962"
                           yFract="0.43691585"
                           z3="8.75727"
                           zFract="0.39225926"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.62957"
                           xFract="0.46508219"
                           y3="2.13051"
                           yFract="0.47501739"
                           z3="11.11403"
                           zFract="0.50999061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05619"
                           xFract="0.13646537"
                           y3="0.60981"
                           yFract="0.13596292"
                           z3="5.30523"
                           zFract="0.24607332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33735"
                           xFract="0.13585901"
                           y3="2.84542"
                           yFract="0.63441335"
                           z3="5.54371"
                           zFract="0.24988704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6364"
                           xFract="0.63571477"
                           y3="0.60603"
                           yFract="0.13512013"
                           z3="5.54427"
                           zFract="0.24990505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91944"
                           xFract="0.63490656"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.7020"
                           zFract="0.24989751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20194"
                           xFract="0.2839103"
                           y3="1.27666"
                           yFract="0.28464344"
                           z3="7.58953"
                           zFract="0.34935734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48914"
                           xFract="0.28418066"
                           y3="3.51489"
                           yFract="0.78367803"
                           z3="7.74095"
                           zFract="0.34904441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78719"
                           xFract="0.78408854"
                           y3="1.27329"
                           yFract="0.28389207"
                           z3="7.74318"
                           zFract="0.34914774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06527"
                           xFract="0.78289339"
                           y3="3.50884"
                           yFract="0.78232912"
                           z3="8.06234"
                           zFract="0.35677447"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64959"
                           xFract="0.34698327"
                           y3="1.48799"
                           yFract="0.33176147"
                           z3="11.62561"
                           zFract="0.53801222"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33617"
                           xFract="0.94680352"
                           y3="4.24529"
                           yFract="0.94652763"
                           z3="8.92592"
                           zFract="0.39259476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1201"
                           xFract="0.43673957"
                           y3="-0.24187"
                           yFract="-0.05392721"
                           z3="8.43698"
                           zFract="0.39208653"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01928"
                           xFract="0.94607978"
                           y3="1.95946"
                           yFract="0.43688017"
                           z3="8.75731"
                           zFract="0.39226236"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63017"
                           xFract="0.46517708"
                           y3="2.1307"
                           yFract="0.47505975"
                           z3="11.11414"
                           zFract="0.50999375"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05571"
                           xFract="0.13641588"
                           y3="0.60942"
                           yFract="0.13587596"
                           z3="5.30524"
                           zFract="0.24607583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.1358319"
                           y3="2.84549"
                           yFract="0.63442896"
                           z3="5.54381"
                           zFract="0.24989193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63601"
                           xFract="0.63565936"
                           y3="0.60585"
                           yFract="0.13508"
                           z3="5.54442"
                           zFract="0.24991355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9193"
                           xFract="0.63488838"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.70185"
                           zFract="0.24989097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20256"
                           xFract="0.2841179"
                           y3="1.27587"
                           yFract="0.28446731"
                           z3="7.58939"
                           zFract="0.34935027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48849"
                           xFract="0.28407055"
                           y3="3.51475"
                           yFract="0.78364681"
                           z3="7.74148"
                           zFract="0.34907151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78634"
                           xFract="0.78399196"
                           y3="1.27268"
                           yFract="0.28375606"
                           z3="7.74314"
                           zFract="0.34914932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06534"
                           xFract="0.78285028"
                           y3="3.50935"
                           yFract="0.78244283"
                           z3="8.06298"
                           zFract="0.35680359"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65009"
                           xFract="0.34685559"
                           y3="1.49001"
                           yFract="0.33221185"
                           z3="11.62505"
                           zFract="0.537981"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33567"
                           xFract="0.94674795"
                           y3="4.24492"
                           yFract="0.94644513"
                           z3="8.9254"
                           zFract="0.39257231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11966"
                           xFract="0.43673558"
                           y3="-0.2426"
                           yFract="-0.05408997"
                           z3="8.43718"
                           zFract="0.39209845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01832"
                           xFract="0.94594638"
                           y3="1.95899"
                           yFract="0.43677538"
                           z3="8.75743"
                           zFract="0.39227157"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63198"
                           xFract="0.4654637"
                           y3="2.13127"
                           yFract="0.47518684"
                           z3="11.11447"
                           zFract="0.51000313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05475"
                           xFract="0.13631581"
                           y3="0.60865"
                           yFract="0.13570428"
                           z3="5.30526"
                           zFract="0.24608083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33706"
                           xFract="0.13577962"
                           y3="2.84563"
                           yFract="0.63446017"
                           z3="5.54401"
                           zFract="0.24990167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63525"
                           xFract="0.6355513"
                           y3="0.6055"
                           yFract="0.13500196"
                           z3="5.54471"
                           zFract="0.24993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9190"
                           xFract="0.63484704"
                           y3="2.8465"
                           yFract="0.63465415"
                           z3="5.70157"
                           zFract="0.24987889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2038"
                           xFract="0.28453311"
                           y3="1.27429"
                           yFract="0.28411503"
                           z3="7.58911"
                           zFract="0.34933613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48719"
                           xFract="0.28385143"
                           y3="3.51446"
                           yFract="0.78358216"
                           z3="7.74253"
                           zFract="0.34912525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78465"
                           xFract="0.78380073"
                           y3="1.27146"
                           yFract="0.28348405"
                           z3="7.74304"
                           zFract="0.34915152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06548"
                           xFract="0.78276296"
                           y3="3.51038"
                           yFract="0.78267248"
                           z3="8.06427"
                           zFract="0.35686229"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65109"
                           xFract="0.34659912"
                           y3="1.49406"
                           yFract="0.33311483"
                           z3="11.62393"
                           zFract="0.53791854"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33467"
                           xFract="0.9466357"
                           y3="4.24419"
                           yFract="0.94628237"
                           z3="8.92437"
                           zFract="0.39252785"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11878"
                           xFract="0.43672649"
                           y3="-0.24405"
                           yFract="-0.05441326"
                           z3="8.43758"
                           zFract="0.39212227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01638"
                           xFract="0.94567684"
                           y3="1.95804"
                           yFract="0.43656357"
                           z3="8.75766"
                           zFract="0.3922896"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63559"
                           xFract="0.4660339"
                           y3="2.13242"
                           yFract="0.47544324"
                           z3="11.11512"
                           zFract="0.51002144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05445"
                           xFract="0.13627336"
                           y3="0.60851"
                           yFract="0.13567307"
                           z3="5.30547"
                           zFract="0.24609183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3371"
                           xFract="0.13577069"
                           y3="2.84578"
                           yFract="0.63449361"
                           z3="5.54409"
                           zFract="0.24990508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6350"
                           xFract="0.63550964"
                           y3="0.60544"
                           yFract="0.13498858"
                           z3="5.54471"
                           zFract="0.24993082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91914"
                           xFract="0.63488743"
                           y3="2.84638"
                           yFract="0.63462739"
                           z3="5.70165"
                           zFract="0.24988246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20385"
                           xFract="0.28454722"
                           y3="1.27425"
                           yFract="0.28410611"
                           z3="7.58904"
                           zFract="0.34933275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48723"
                           xFract="0.2838736"
                           y3="3.51433"
                           yFract="0.78355317"
                           z3="7.74303"
                           zFract="0.34914893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78478"
                           xFract="0.78379143"
                           y3="1.27177"
                           yFract="0.28355317"
                           z3="7.74346"
                           zFract="0.34917043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06538"
                           xFract="0.78278027"
                           y3="3.51005"
                           yFract="0.7825989"
                           z3="8.06457"
                           zFract="0.35687728"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6514"
                           xFract="0.34650801"
                           y3="1.49542"
                           yFract="0.33341806"
                           z3="11.62345"
                           zFract="0.53789274"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33447"
                           xFract="0.94661924"
                           y3="4.24399"
                           yFract="0.94623778"
                           z3="8.92412"
                           zFract="0.39251697"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11858"
                           xFract="0.43673669"
                           y3="-0.24449"
                           yFract="-0.05451136"
                           z3="8.43794"
                           zFract="0.39214055"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01597"
                           xFract="0.94561312"
                           y3="1.9579"
                           yFract="0.43653236"
                           z3="8.75756"
                           zFract="0.3922863"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63643"
                           xFract="0.46617075"
                           y3="2.13265"
                           yFract="0.47549452"
                           z3="11.11528"
                           zFract="0.51002618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05355"
                           xFract="0.13614267"
                           y3="0.60812"
                           yFract="0.13558612"
                           z3="5.30609"
                           zFract="0.24612431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33722"
                           xFract="0.1357428"
                           y3="2.84624"
                           yFract="0.63459618"
                           z3="5.54432"
                           zFract="0.24991481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63426"
                           xFract="0.63538323"
                           y3="0.60529"
                           yFract="0.13495514"
                           z3="5.54472"
                           zFract="0.24993368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91953"
                           xFract="0.63500059"
                           y3="2.84604"
                           yFract="0.63455158"
                           z3="5.7019"
                           zFract="0.24989369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20402"
                           xFract="0.2845923"
                           y3="1.27414"
                           yFract="0.28408159"
                           z3="7.58883"
                           zFract="0.34932255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48735"
                           xFract="0.28394233"
                           y3="3.51392"
                           yFract="0.78346176"
                           z3="7.74452"
                           zFract="0.34921952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78518"
                           xFract="0.78376326"
                           y3="1.27272"
                           yFract="0.28376498"
                           z3="7.7447"
                           zFract="0.34922616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06509"
                           xFract="0.78283194"
                           y3="3.50908"
                           yFract="0.78238263"
                           z3="8.06549"
                           zFract="0.35692311"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65235"
                           xFract="0.34623742"
                           y3="1.49951"
                           yFract="0.33432996"
                           z3="11.6220"
                           zFract="0.5378148"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33386"
                           xFract="0.94656906"
                           y3="4.24338"
                           yFract="0.94610178"
                           z3="8.92336"
                           zFract="0.39248392"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11796"
                           xFract="0.43676232"
                           y3="-0.2458"
                           yFract="-0.05480344"
                           z3="8.43901"
                           zFract="0.39219498"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01475"
                           xFract="0.94542501"
                           y3="1.95747"
                           yFract="0.43643648"
                           z3="8.75727"
                           zFract="0.39227687"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63895"
                           xFract="0.4665802"
                           y3="2.13335"
                           yFract="0.4756506"
                           z3="11.11576"
                           zFract="0.51004037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05337"
                           xFract="0.13611343"
                           y3="0.60807"
                           yFract="0.13557497"
                           z3="5.30628"
                           zFract="0.24613387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.1357375"
                           y3="2.84634"
                           yFract="0.63461847"
                           z3="5.54439"
                           zFract="0.24991785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63411"
                           xFract="0.63535423"
                           y3="0.60529"
                           yFract="0.13495514"
                           z3="5.54475"
                           zFract="0.24993552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91964"
                           xFract="0.63503186"
                           y3="2.84595"
                           yFract="0.63453152"
                           z3="5.7020"
                           zFract="0.24989823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2040"
                           xFract="0.28458621"
                           y3="1.27416"
                           yFract="0.28408604"
                           z3="7.58881"
                           zFract="0.34932163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48745"
                           xFract="0.28397277"
                           y3="3.51382"
                           yFract="0.78343946"
                           z3="7.74486"
                           zFract="0.34923543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78529"
                           xFract="0.78375898"
                           y3="1.27295"
                           yFract="0.28381626"
                           z3="7.74499"
                           zFract="0.34923913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06498"
                           xFract="0.78283955"
                           y3="3.50882"
                           yFract="0.78232466"
                           z3="8.06566"
                           zFract="0.35693188"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65222"
                           xFract="0.34612455"
                           y3="1.5003"
                           yFract="0.3345061"
                           z3="11.62181"
                           zFract="0.5378049"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33374"
                           xFract="0.94655808"
                           y3="4.24327"
                           yFract="0.94607725"
                           z3="8.92323"
                           zFract="0.39247832"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11785"
                           xFract="0.43677104"
                           y3="-0.24607"
                           yFract="-0.05486364"
                           z3="8.43933"
                           zFract="0.39221084"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01456"
                           xFract="0.94539939"
                           y3="1.95737"
                           yFract="0.43641419"
                           z3="8.75725"
                           zFract="0.39227664"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.63994"
                           xFract="0.46672606"
                           y3="2.13376"
                           yFract="0.47574201"
                           z3="11.11567"
                           zFract="0.51003258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05299"
                           xFract="0.13605107"
                           y3="0.60797"
                           yFract="0.13555267"
                           z3="5.30668"
                           zFract="0.246154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33732"
                           xFract="0.13572882"
                           y3="2.84654"
                           yFract="0.63466306"
                           z3="5.54455"
                           zFract="0.24992486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63378"
                           xFract="0.63529154"
                           y3="0.60528"
                           yFract="0.13495291"
                           z3="5.5448"
                           zFract="0.24993885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91987"
                           xFract="0.63509742"
                           y3="2.84576"
                           yFract="0.63448916"
                           z3="5.70223"
                           zFract="0.24990873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20396"
                           xFract="0.28457515"
                           y3="1.27419"
                           yFract="0.28409273"
                           z3="7.58876"
                           zFract="0.34931933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48765"
                           xFract="0.28403587"
                           y3="3.5136"
                           yFract="0.78339041"
                           z3="7.74557"
                           zFract="0.3492687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78553"
                           xFract="0.78374985"
                           y3="1.27345"
                           yFract="0.28392774"
                           z3="7.74563"
                           zFract="0.34926778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06474"
                           xFract="0.78285534"
                           y3="3.50826"
                           yFract="0.78219981"
                           z3="8.06603"
                           zFract="0.35695095"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65194"
                           xFract="0.34588161"
                           y3="1.5020"
                           yFract="0.33488513"
                           z3="11.6214"
                           zFract="0.53778354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33349"
                           xFract="0.94653751"
                           y3="4.24302"
                           yFract="0.94602151"
                           z3="8.92295"
                           zFract="0.39246625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11761"
                           xFract="0.43678795"
                           y3="-0.24664"
                           yFract="-0.05499072"
                           z3="8.44002"
                           zFract="0.39224501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01415"
                           xFract="0.94534345"
                           y3="1.95716"
                           yFract="0.43636737"
                           z3="8.7572"
                           zFract="0.39227582"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64206"
                           xFract="0.46703929"
                           y3="2.13463"
                           yFract="0.47593598"
                           z3="11.11548"
                           zFract="0.51001605"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05293"
                           xFract="0.13603836"
                           y3="0.60798"
                           yFract="0.1355549"
                           z3="5.30685"
                           zFract="0.24616217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33735"
                           xFract="0.13572907"
                           y3="2.84659"
                           yFract="0.63467421"
                           z3="5.54464"
                           zFract="0.24992893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63369"
                           xFract="0.63526859"
                           y3="0.60533"
                           yFract="0.13496406"
                           z3="5.54487"
                           zFract="0.24994233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91995"
                           xFract="0.63511955"
                           y3="2.8457"
                           yFract="0.63447578"
                           z3="5.70236"
                           zFract="0.24991473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2039"
                           xFract="0.28456244"
                           y3="1.2742"
                           yFract="0.28409496"
                           z3="7.58881"
                           zFract="0.34932185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48776"
                           xFract="0.28406713"
                           y3="3.51351"
                           yFract="0.78337034"
                           z3="7.74578"
                           zFract="0.34927843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78551"
                           xFract="0.78374043"
                           y3="1.2735"
                           yFract="0.28393889"
                           z3="7.74581"
                           zFract="0.34927624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06462"
                           xFract="0.78284436"
                           y3="3.50815"
                           yFract="0.78217528"
                           z3="8.06608"
                           zFract="0.35695384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65207"
                           xFract="0.34581123"
                           y3="1.50286"
                           yFract="0.33507688"
                           z3="11.62112"
                           zFract="0.53776853"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33343"
                           xFract="0.94653147"
                           y3="4.24297"
                           yFract="0.94601036"
                           z3="8.92292"
                           zFract="0.3924651"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11759"
                           xFract="0.4367963"
                           y3="-0.24675"
                           yFract="-0.05501525"
                           z3="8.44035"
                           zFract="0.39226081"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01417"
                           xFract="0.94535842"
                           y3="1.95706"
                           yFract="0.43634507"
                           z3="8.75731"
                           zFract="0.39228111"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64273"
                           xFract="0.46714217"
                           y3="2.13487"
                           yFract="0.47598949"
                           z3="11.11549"
                           zFract="0.51001419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05274"
                           xFract="0.13599607"
                           y3="0.60803"
                           yFract="0.13556605"
                           z3="5.30736"
                           zFract="0.24618668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33745"
                           xFract="0.13573396"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.54493"
                           zFract="0.2499421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63342"
                           xFract="0.63519973"
                           y3="0.60548"
                           yFract="0.1349975"
                           z3="5.54509"
                           zFract="0.24995323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92018"
                           xFract="0.63518623"
                           y3="2.8455"
                           yFract="0.63443119"
                           z3="5.70276"
                           zFract="0.24993326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20374"
                           xFract="0.28452928"
                           y3="1.27422"
                           yFract="0.28409942"
                           z3="7.58896"
                           zFract="0.34932935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48808"
                           xFract="0.28415676"
                           y3="3.51326"
                           yFract="0.7833146"
                           z3="7.74641"
                           zFract="0.34930763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78546"
                           xFract="0.78371299"
                           y3="1.27366"
                           yFract="0.28397456"
                           z3="7.74636"
                           zFract="0.34930205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06425"
                           xFract="0.78281059"
                           y3="3.50781"
                           yFract="0.78209948"
                           z3="8.06624"
                           zFract="0.35696302"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65248"
                           xFract="0.34560396"
                           y3="1.50544"
                           yFract="0.33565211"
                           z3="11.62027"
                           zFract="0.53772296"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33327"
                           xFract="0.94651497"
                           y3="4.24284"
                           yFract="0.94598138"
                           z3="8.92282"
                           zFract="0.39246106"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11754"
                           xFract="0.43682439"
                           y3="-0.24709"
                           yFract="-0.05509106"
                           z3="8.44135"
                           zFract="0.39230868"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01423"
                           xFract="0.94540334"
                           y3="1.95676"
                           yFract="0.43627818"
                           z3="8.75764"
                           zFract="0.392297"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64473"
                           xFract="0.46745108"
                           y3="2.13557"
                           yFract="0.47614557"
                           z3="11.11551"
                           zFract="0.51000819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05235"
                           xFract="0.13590957"
                           y3="0.60813"
                           yFract="0.13558835"
                           z3="5.30838"
                           zFract="0.24623573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33765"
                           xFract="0.13574264"
                           y3="2.84699"
                           yFract="0.6347634"
                           z3="5.54549"
                           zFract="0.24996748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6329"
                           xFract="0.63506699"
                           y3="0.60577"
                           yFract="0.13506216"
                           z3="5.54554"
                           zFract="0.24997546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92065"
                           xFract="0.63532041"
                           y3="2.84511"
                           yFract="0.63434423"
                           z3="5.70356"
                           zFract="0.24997028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2034"
                           xFract="0.28445911"
                           y3="1.27426"
                           yFract="0.28410834"
                           z3="7.58926"
                           zFract="0.34934441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48871"
                           xFract="0.28433409"
                           y3="3.51276"
                           yFract="0.78320312"
                           z3="7.74766"
                           zFract="0.34936558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78537"
                           xFract="0.78366116"
                           y3="1.27397"
                           yFract="0.28404368"
                           z3="7.74746"
                           zFract="0.34935365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06351"
                           xFract="0.78274083"
                           y3="3.50715"
                           yFract="0.78195232"
                           z3="8.06656"
                           zFract="0.35698134"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65329"
                           xFract="0.34518525"
                           y3="1.51062"
                           yFract="0.33680704"
                           z3="11.61858"
                           zFract="0.53763229"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33294"
                           xFract="0.94648227"
                           y3="4.24256"
                           yFract="0.94591895"
                           z3="8.92262"
                           zFract="0.39245305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11742"
                           xFract="0.43687561"
                           y3="-0.24776"
                           yFract="-0.05524044"
                           z3="8.44335"
                           zFract="0.39240444"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01436"
                           xFract="0.945494"
                           y3="1.95617"
                           yFract="0.43614664"
                           z3="8.7583"
                           zFract="0.39232873"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64875"
                           xFract="0.46807167"
                           y3="2.13698"
                           yFract="0.47645994"
                           z3="11.11554"
                           zFract="0.50999565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05255"
                           xFract="0.13594935"
                           y3="0.60812"
                           yFract="0.13558612"
                           z3="5.30837"
                           zFract="0.2462347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33771"
                           xFract="0.13575313"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.54572"
                           zFract="0.24997813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63299"
                           xFract="0.63506329"
                           y3="0.60596"
                           yFract="0.13510452"
                           z3="5.54584"
                           zFract="0.24998903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92059"
                           xFract="0.63529993"
                           y3="2.84519"
                           yFract="0.63436207"
                           z3="5.70369"
                           zFract="0.24997644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20338"
                           xFract="0.28449189"
                           y3="1.27393"
                           yFract="0.28403476"
                           z3="7.58967"
                           zFract="0.34936435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48855"
                           xFract="0.28429316"
                           y3="3.51285"
                           yFract="0.78322319"
                           z3="7.74782"
                           zFract="0.34937344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78495"
                           xFract="0.78366104"
                           y3="1.27324"
                           yFract="0.28388092"
                           z3="7.74756"
                           zFract="0.3493608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0636"
                           xFract="0.78270492"
                           y3="3.50763"
                           yFract="0.78205934"
                           z3="8.06652"
                           zFract="0.35697839"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65394"
                           xFract="0.34508435"
                           y3="1.51266"
                           yFract="0.33726188"
                           z3="11.61776"
                           zFract="0.53758834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33292"
                           xFract="0.94647729"
                           y3="4.24257"
                           yFract="0.94592118"
                           z3="8.92272"
                           zFract="0.39245781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11761"
                           xFract="0.4368879"
                           y3="-0.24754"
                           yFract="-0.05519139"
                           z3="8.44397"
                           zFract="0.39243276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01484"
                           xFract="0.94560568"
                           y3="1.9560"
                           yFract="0.43610873"
                           z3="8.75897"
                           zFract="0.39235922"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.64979"
                           xFract="0.46824163"
                           y3="2.13726"
                           yFract="0.47652237"
                           z3="11.1157"
                           zFract="0.50999973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05274"
                           xFract="0.13598608"
                           y3="0.60812"
                           yFract="0.13558612"
                           z3="5.30836"
                           zFract="0.24623368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33777"
                           xFract="0.13576473"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.54594"
                           zFract="0.24998833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63308"
                           xFract="0.63506181"
                           y3="0.60613"
                           yFract="0.13514243"
                           z3="5.54612"
                           zFract="0.25000169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92053"
                           xFract="0.63527833"
                           y3="2.84528"
                           yFract="0.63438213"
                           z3="5.70382"
                           zFract="0.2499826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20336"
                           xFract="0.28452134"
                           y3="1.27363"
                           yFract="0.28396788"
                           z3="7.59006"
                           zFract="0.3493833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4884"
                           xFract="0.28425528"
                           y3="3.51293"
                           yFract="0.78324103"
                           z3="7.74797"
                           zFract="0.34938081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78457"
                           xFract="0.78366421"
                           y3="1.27255"
                           yFract="0.28372708"
                           z3="7.74764"
                           zFract="0.34936682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06369"
                           xFract="0.78267234"
                           y3="3.50808"
                           yFract="0.78215967"
                           z3="8.06648"
                           zFract="0.3569755"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65454"
                           xFract="0.34498711"
                           y3="1.51458"
                           yFract="0.33768996"
                           z3="11.61698"
                           zFract="0.53754663"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3329"
                           xFract="0.94647343"
                           y3="4.24257"
                           yFract="0.94592118"
                           z3="8.92282"
                           zFract="0.39246258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11778"
                           xFract="0.43689745"
                           y3="-0.24733"
                           yFract="-0.05514457"
                           z3="8.44456"
                           zFract="0.39245973"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0153"
                           xFract="0.94571238"
                           y3="1.95584"
                           yFract="0.43607306"
                           z3="8.7596"
                           zFract="0.39238786"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65076"
                           xFract="0.46840028"
                           y3="2.13752"
                           yFract="0.47658034"
                           z3="11.11585"
                           zFract="0.51000357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05288"
                           xFract="0.13601425"
                           y3="0.60811"
                           yFract="0.13558389"
                           z3="5.3083"
                           zFract="0.24623046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33779"
                           xFract="0.13576859"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.54605"
                           zFract="0.24999346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63316"
                           xFract="0.63506728"
                           y3="0.60622"
                           yFract="0.13516249"
                           z3="5.54626"
                           zFract="0.25000791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92048"
                           xFract="0.63526089"
                           y3="2.84535"
                           yFract="0.63439774"
                           z3="5.70387"
                           zFract="0.24998498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20332"
                           xFract="0.28453138"
                           y3="1.27347"
                           yFract="0.2839322"
                           z3="7.5903"
                           zFract="0.34939499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48832"
                           xFract="0.28423315"
                           y3="3.51299"
                           yFract="0.78325441"
                           z3="7.7480"
                           zFract="0.34938236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7844"
                           xFract="0.78367021"
                           y3="1.2722"
                           yFract="0.28364904"
                           z3="7.74766"
                           zFract="0.34936884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06374"
                           xFract="0.78265868"
                           y3="3.50829"
                           yFract="0.7822065"
                           z3="8.06646"
                           zFract="0.35697406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65456"
                           xFract="0.3448999"
                           y3="1.5154"
                           yFract="0.33787279"
                           z3="11.61673"
                           zFract="0.53753341"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33292"
                           xFract="0.94647618"
                           y3="4.24258"
                           yFract="0.94592341"
                           z3="8.92292"
                           zFract="0.39246722"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1179"
                           xFract="0.43690288"
                           y3="-0.24717"
                           yFract="-0.05510889"
                           z3="8.44485"
                           zFract="0.39247279"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01557"
                           xFract="0.94576902"
                           y3="1.9558"
                           yFract="0.43606414"
                           z3="8.75992"
                           zFract="0.39240224"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65157"
                           xFract="0.46852134"
                           y3="2.13784"
                           yFract="0.47665168"
                           z3="11.11578"
                           zFract="0.5099974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05331"
                           xFract="0.13609739"
                           y3="0.60811"
                           yFract="0.13558389"
                           z3="5.30814"
                           zFract="0.24622168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33784"
                           xFract="0.13578048"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.54637"
                           zFract="0.25000844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63339"
                           xFract="0.63508398"
                           y3="0.60647"
                           yFract="0.13521823"
                           z3="5.54667"
                           zFract="0.25002616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92034"
                           xFract="0.63520939"
                           y3="2.84557"
                           yFract="0.63444679"
                           z3="5.70404"
                           zFract="0.24999303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20321"
                           xFract="0.28456231"
                           y3="1.2730"
                           yFract="0.28382741"
                           z3="7.59102"
                           zFract="0.34943004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48808"
                           xFract="0.28416787"
                           y3="3.51316"
                           yFract="0.78329231"
                           z3="7.74811"
                           zFract="0.34938795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7839"
                           xFract="0.78369127"
                           y3="1.27114"
                           yFract="0.28341271"
                           z3="7.74771"
                           zFract="0.34937441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06389"
                           xFract="0.78261993"
                           y3="3.5089"
                           yFract="0.7823425"
                           z3="8.0664"
                           zFract="0.35696978"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65462"
                           xFract="0.3446394"
                           y3="1.51785"
                           yFract="0.33841904"
                           z3="11.61596"
                           zFract="0.53749284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33296"
                           xFract="0.94648058"
                           y3="4.24261"
                           yFract="0.9459301"
                           z3="8.92324"
                           zFract="0.39248214"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11825"
                           xFract="0.43691945"
                           y3="-0.24671"
                           yFract="-0.05500633"
                           z3="8.4457"
                           zFract="0.39251109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01639"
                           xFract="0.9459431"
                           y3="1.95566"
                           yFract="0.43603293"
                           z3="8.7609"
                           zFract="0.39244631"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65399"
                           xFract="0.46888258"
                           y3="2.1388"
                           yFract="0.47686572"
                           z3="11.11556"
                           zFract="0.50997844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05336"
                           xFract="0.13610372"
                           y3="0.60814"
                           yFract="0.13559058"
                           z3="5.30809"
                           zFract="0.24621913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3378"
                           xFract="0.13577386"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.54638"
                           zFract="0.25000904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63344"
                           xFract="0.63509476"
                           y3="0.60646"
                           yFract="0.135216"
                           z3="5.54664"
                           zFract="0.25002461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92033"
                           xFract="0.63520412"
                           y3="2.8456"
                           yFract="0.63445348"
                           z3="5.70405"
                           zFract="0.24999348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20313"
                           xFract="0.28454018"
                           y3="1.27306"
                           yFract="0.28384079"
                           z3="7.59109"
                           zFract="0.34943348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48815"
                           xFract="0.28418363"
                           y3="3.51314"
                           yFract="0.78328785"
                           z3="7.74808"
                           zFract="0.34938637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78405"
                           xFract="0.78370361"
                           y3="1.27129"
                           yFract="0.28344615"
                           z3="7.74772"
                           zFract="0.3493742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06383"
                           xFract="0.78263166"
                           y3="3.50869"
                           yFract="0.78229568"
                           z3="8.06643"
                           zFract="0.35697172"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65458"
                           xFract="0.34461945"
                           y3="1.51796"
                           yFract="0.33844356"
                           z3="11.61596"
                           zFract="0.53749277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3330"
                           xFract="0.94648832"
                           y3="4.24261"
                           yFract="0.9459301"
                           z3="8.92338"
                           zFract="0.39248863"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11828"
                           xFract="0.43692081"
                           y3="-0.24667"
                           yFract="-0.05499741"
                           z3="8.44569"
                           zFract="0.39251047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01642"
                           xFract="0.94594001"
                           y3="1.95574"
                           yFract="0.43605076"
                           z3="8.76086"
                           zFract="0.39244421"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65422"
                           xFract="0.46891483"
                           y3="2.13891"
                           yFract="0.47689025"
                           z3="11.11551"
                           zFract="0.50997523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05351"
                           xFract="0.13612161"
                           y3="0.60824"
                           yFract="0.13561287"
                           z3="5.30796"
                           zFract="0.2462124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33769"
                           xFract="0.13575593"
                           y3="2.84694"
                           yFract="0.63475225"
                           z3="5.54641"
                           zFract="0.25001082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63359"
                           xFract="0.63512709"
                           y3="0.60643"
                           yFract="0.13520931"
                           z3="5.54653"
                           zFract="0.25001905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92032"
                           xFract="0.6351922"
                           y3="2.84569"
                           yFract="0.63447355"
                           z3="5.70408"
                           zFract="0.24999478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20286"
                           xFract="0.28446688"
                           y3="1.27325"
                           yFract="0.28388315"
                           z3="7.59132"
                           zFract="0.34944478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48836"
                           xFract="0.28422978"
                           y3="3.51309"
                           yFract="0.7832767"
                           z3="7.74797"
                           zFract="0.34938066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78451"
                           xFract="0.78374035"
                           y3="1.27176"
                           yFract="0.28355094"
                           z3="7.74774"
                           zFract="0.34937303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06368"
                           xFract="0.78267263"
                           y3="3.50806"
                           yFract="0.78215522"
                           z3="8.0665"
                           zFract="0.3569765"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65447"
                           xFract="0.34456264"
                           y3="1.51828"
                           yFract="0.33851491"
                           z3="11.61596"
                           zFract="0.53749256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33311"
                           xFract="0.94651069"
                           y3="4.2426"
                           yFract="0.94592787"
                           z3="8.9238"
                           zFract="0.39250813"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11837"
                           xFract="0.43692488"
                           y3="-0.24655"
                           yFract="-0.05497066"
                           z3="8.44568"
                           zFract="0.39250954"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01651"
                           xFract="0.94592853"
                           y3="1.9560"
                           yFract="0.43610873"
                           z3="8.76073"
                           zFract="0.39243738"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65492"
                           xFract="0.4690124"
                           y3="2.13925"
                           yFract="0.47696606"
                           z3="11.11534"
                           zFract="0.50996463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05358"
                           xFract="0.13612959"
                           y3="0.60829"
                           yFract="0.13562402"
                           z3="5.30788"
                           zFract="0.24620834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33764"
                           xFract="0.13574848"
                           y3="2.84692"
                           yFract="0.63474779"
                           z3="5.54641"
                           zFract="0.250011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63367"
                           xFract="0.63514478"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.54648"
                           zFract="0.25001649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92031"
                           xFract="0.63518471"
                           y3="2.84574"
                           yFract="0.6344847"
                           z3="5.70408"
                           zFract="0.24999472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2028"
                           xFract="0.2844464"
                           y3="1.27333"
                           yFract="0.28390099"
                           z3="7.59141"
                           zFract="0.34944906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48844"
                           xFract="0.28424524"
                           y3="3.51309"
                           yFract="0.7832767"
                           z3="7.74793"
                           zFract="0.34937854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78472"
                           xFract="0.78375873"
                           y3="1.27196"
                           yFract="0.28359553"
                           z3="7.74774"
                           zFract="0.34937209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06364"
                           xFract="0.78268933"
                           y3="3.50784"
                           yFract="0.78210616"
                           z3="8.06656"
                           zFract="0.35697981"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65473"
                           xFract="0.34457737"
                           y3="1.5186"
                           yFract="0.33858626"
                           z3="11.61583"
                           zFract="0.53748514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33316"
                           xFract="0.94652147"
                           y3="4.24259"
                           yFract="0.94592564"
                           z3="8.92399"
                           zFract="0.39251696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11842"
                           xFract="0.43692789"
                           y3="-0.24649"
                           yFract="-0.05495728"
                           z3="8.44564"
                           zFract="0.39250741"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01654"
                           xFract="0.94592101"
                           y3="1.95612"
                           yFract="0.43613549"
                           z3="8.76069"
                           zFract="0.39243521"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65496"
                           xFract="0.46902235"
                           y3="2.13923"
                           yFract="0.4769616"
                           z3="11.1154"
                           zFract="0.50996738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05372"
                           xFract="0.13614555"
                           y3="0.60839"
                           yFract="0.13564631"
                           z3="5.30774"
                           zFract="0.24620117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33753"
                           xFract="0.13573055"
                           y3="2.84689"
                           yFract="0.6347411"
                           z3="5.54642"
                           zFract="0.25001184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63383"
                           xFract="0.63518126"
                           y3="0.60636"
                           yFract="0.13519371"
                           z3="5.54639"
                           zFract="0.25001187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9203"
                           xFract="0.63517278"
                           y3="2.84583"
                           yFract="0.63450476"
                           z3="5.70408"
                           zFract="0.2499946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20269"
                           xFract="0.28440847"
                           y3="1.27348"
                           yFract="0.28393443"
                           z3="7.59157"
                           zFract="0.34945668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48859"
                           xFract="0.28427535"
                           y3="3.51308"
                           yFract="0.78327447"
                           z3="7.74784"
                           zFract="0.34937388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78513"
                           xFract="0.78379579"
                           y3="1.27234"
                           yFract="0.28368026"
                           z3="7.74774"
                           zFract="0.34937027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06356"
                           xFract="0.7827194"
                           y3="3.50743"
                           yFract="0.78201475"
                           z3="8.06666"
                           zFract="0.35698545"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65521"
                           xFract="0.34460464"
                           y3="1.51919"
                           yFract="0.3387178"
                           z3="11.61557"
                           zFract="0.53747051"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33326"
                           xFract="0.94654191"
                           y3="4.24258"
                           yFract="0.94592341"
                           z3="8.92434"
                           zFract="0.39253319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11852"
                           xFract="0.43693389"
                           y3="-0.24637"
                           yFract="-0.05493053"
                           z3="8.44557"
                           zFract="0.39250362"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0166"
                           xFract="0.94590595"
                           y3="1.95636"
                           yFract="0.436189"
                           z3="8.76061"
                           zFract="0.39243086"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65504"
                           xFract="0.46904226"
                           y3="2.13919"
                           yFract="0.47695268"
                           z3="11.11552"
                           zFract="0.50997287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05368"
                           xFract="0.13614115"
                           y3="0.60836"
                           yFract="0.13563963"
                           z3="5.30778"
                           zFract="0.24620322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33756"
                           xFract="0.13573523"
                           y3="2.8469"
                           yFract="0.63474333"
                           z3="5.54642"
                           zFract="0.25001174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63379"
                           xFract="0.63517242"
                           y3="0.60637"
                           yFract="0.13519594"
                           z3="5.54641"
                           zFract="0.25001291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92031"
                           xFract="0.63517804"
                           y3="2.8458"
                           yFract="0.63449807"
                           z3="5.70408"
                           zFract="0.24999462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20272"
                           xFract="0.28441872"
                           y3="1.27344"
                           yFract="0.28392551"
                           z3="7.59152"
                           zFract="0.3494543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48855"
                           xFract="0.28426762"
                           y3="3.51308"
                           yFract="0.78327447"
                           z3="7.74786"
                           zFract="0.34937494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78503"
                           xFract="0.78378757"
                           y3="1.27224"
                           yFract="0.28365796"
                           z3="7.74774"
                           zFract="0.34937072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06358"
                           xFract="0.78271105"
                           y3="3.50754"
                           yFract="0.78203928"
                           z3="8.06663"
                           zFract="0.35698379"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65508"
                           xFract="0.34459617"
                           y3="1.51904"
                           yFract="0.33868436"
                           z3="11.61563"
                           zFract="0.53747397"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33324"
                           xFract="0.94653805"
                           y3="4.24258"
                           yFract="0.94592341"
                           z3="8.92425"
                           zFract="0.392529"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11849"
                           xFract="0.43693142"
                           y3="-0.2464"
                           yFract="-0.05493721"
                           z3="8.44559"
                           zFract="0.3925047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01658"
                           xFract="0.94590875"
                           y3="1.9563"
                           yFract="0.43617562"
                           z3="8.76063"
                           zFract="0.39243197"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65502"
                           xFract="0.46903728"
                           y3="2.1392"
                           yFract="0.47695491"
                           z3="11.11549"
                           zFract="0.5099715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05375"
                           xFract="0.13614913"
                           y3="0.60841"
                           yFract="0.13565077"
                           z3="5.30771"
                           zFract="0.24619963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33751"
                           xFract="0.13572779"
                           y3="2.84688"
                           yFract="0.63473887"
                           z3="5.54643"
                           zFract="0.25001239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63388"
                           xFract="0.63519204"
                           y3="0.60635"
                           yFract="0.13519148"
                           z3="5.54639"
                           zFract="0.25001174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92029"
                           xFract="0.63516751"
                           y3="2.84586"
                           yFract="0.63451145"
                           z3="5.70405"
                           zFract="0.24999317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2028"
                           xFract="0.28443085"
                           y3="1.27347"
                           yFract="0.2839322"
                           z3="7.59156"
                           zFract="0.3494559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48857"
                           xFract="0.28426704"
                           y3="3.51312"
                           yFract="0.78328339"
                           z3="7.74782"
                           zFract="0.34937293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78518"
                           xFract="0.78380546"
                           y3="1.27234"
                           yFract="0.28368026"
                           z3="7.74773"
                           zFract="0.34936965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06364"
                           xFract="0.78272598"
                           y3="3.50751"
                           yFract="0.78203259"
                           z3="8.06671"
                           zFract="0.35698744"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65523"
                           xFract="0.34459296"
                           y3="1.51933"
                           yFract="0.33874902"
                           z3="11.61555"
                           zFract="0.53746928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33329"
                           xFract="0.94654771"
                           y3="4.24258"
                           yFract="0.94592341"
                           z3="8.92441"
                           zFract="0.3925364"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11856"
                           xFract="0.43693718"
                           y3="-0.24633"
                           yFract="-0.05492161"
                           z3="8.44553"
                           zFract="0.39250155"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0166"
                           xFract="0.9459004"
                           y3="1.95641"
                           yFract="0.43620015"
                           z3="8.76066"
                           zFract="0.39243314"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65531"
                           xFract="0.46908002"
                           y3="2.13932"
                           yFract="0.47698166"
                           z3="11.11545"
                           zFract="0.50996857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05395"
                           xFract="0.13617003"
                           y3="0.60857"
                           yFract="0.13568645"
                           z3="5.30749"
                           zFract="0.24618842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33737"
                           xFract="0.13570628"
                           y3="2.84683"
                           yFract="0.63472772"
                           z3="5.54644"
                           zFract="0.25001335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63418"
                           xFract="0.63525781"
                           y3="0.60628"
                           yFract="0.13517587"
                           z3="5.54634"
                           zFract="0.25000863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92025"
                           xFract="0.6351409"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.70398"
                           zFract="0.2499897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20302"
                           xFract="0.2844645"
                           y3="1.27355"
                           yFract="0.28395004"
                           z3="7.59168"
                           zFract="0.34946079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48863"
                           xFract="0.28426421"
                           y3="3.51325"
                           yFract="0.78331238"
                           z3="7.74769"
                           zFract="0.34936641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78565"
                           xFract="0.78386301"
                           y3="1.27264"
                           yFract="0.28374715"
                           z3="7.7477"
                           zFract="0.34936638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0638"
                           xFract="0.78276691"
                           y3="3.50742"
                           yFract="0.78201252"
                           z3="8.06695"
                           zFract="0.35699844"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65568"
                           xFract="0.34458222"
                           y3="1.52021"
                           yFract="0.33894522"
                           z3="11.61532"
                           zFract="0.53745567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33344"
                           xFract="0.94657782"
                           y3="4.24257"
                           yFract="0.94592118"
                           z3="8.92487"
                           zFract="0.39255768"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11876"
                           xFract="0.43695252"
                           y3="-0.24612"
                           yFract="-0.05487479"
                           z3="8.44533"
                           zFract="0.39249119"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01667"
                           xFract="0.94587506"
                           y3="1.95676"
                           yFract="0.43627818"
                           z3="8.76076"
                           zFract="0.39243707"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65616"
                           xFract="0.46920326"
                           y3="2.13969"
                           yFract="0.47706416"
                           z3="11.11534"
                           zFract="0.50996032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05435"
                           xFract="0.13621182"
                           y3="0.60889"
                           yFract="0.13575779"
                           z3="5.30706"
                           zFract="0.24616645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33707"
                           xFract="0.13565938"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.54648"
                           zFract="0.25001626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63476"
                           xFract="0.63538549"
                           y3="0.60614"
                           yFract="0.13514466"
                           z3="5.54622"
                           zFract="0.25000154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92016"
                           xFract="0.63508463"
                           y3="2.84638"
                           yFract="0.63462739"
                           z3="5.70382"
                           zFract="0.24998183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20348"
                           xFract="0.28453566"
                           y3="1.27371"
                           yFract="0.28398571"
                           z3="7.59192"
                           zFract="0.34947051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48875"
                           xFract="0.28425964"
                           y3="3.5135"
                           yFract="0.78336812"
                           z3="7.74744"
                           zFract="0.34935386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78658"
                           xFract="0.78397728"
                           y3="1.27323"
                           yFract="0.28387869"
                           z3="7.74764"
                           zFract="0.34935988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06412"
                           xFract="0.78284876"
                           y3="3.50724"
                           yFract="0.78197239"
                           z3="8.06742"
                           zFract="0.35701998"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65657"
                           xFract="0.34455882"
                           y3="1.52197"
                           yFract="0.33933763"
                           z3="11.61485"
                           zFract="0.537428"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33374"
                           xFract="0.94663915"
                           y3="4.24254"
                           yFract="0.94591449"
                           z3="8.92581"
                           zFract="0.39260118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11916"
                           xFract="0.43698321"
                           y3="-0.2457"
                           yFract="-0.05478114"
                           z3="8.44493"
                           zFract="0.39247047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01681"
                           xFract="0.9458266"
                           y3="1.95744"
                           yFract="0.43642979"
                           z3="8.76095"
                           zFract="0.39244449"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65786"
                           xFract="0.46945195"
                           y3="2.14041"
                           yFract="0.47722469"
                           z3="11.11512"
                           zFract="0.50994384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05442"
                           xFract="0.13622091"
                           y3="0.60893"
                           yFract="0.13576671"
                           z3="5.30705"
                           zFract="0.24616571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33709"
                           xFract="0.13566325"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.54649"
                           zFract="0.25001668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63486"
                           xFract="0.63540372"
                           y3="0.60615"
                           yFract="0.13514689"
                           z3="5.54626"
                           zFract="0.25000312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92013"
                           xFract="0.63507106"
                           y3="2.84645"
                           yFract="0.634643"
                           z3="5.70378"
                           zFract="0.24997991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20368"
                           xFract="0.28457321"
                           y3="1.27372"
                           yFract="0.28398794"
                           z3="7.59193"
                           zFract="0.34947039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48874"
                           xFract="0.2842466"
                           y3="3.5136"
                           yFract="0.78339041"
                           z3="7.74741"
                           zFract="0.34935231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78664"
                           xFract="0.78399776"
                           y3="1.27315"
                           yFract="0.28386086"
                           z3="7.74763"
                           zFract="0.34935937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06431"
                           xFract="0.78286106"
                           y3="3.50746"
                           yFract="0.78202144"
                           z3="8.0675"
                           zFract="0.35702284"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65675"
                           xFract="0.34455141"
                           y3="1.52235"
                           yFract="0.33942236"
                           z3="11.61474"
                           zFract="0.53742166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33382"
                           xFract="0.94665129"
                           y3="4.24257"
                           yFract="0.94592118"
                           z3="8.92591"
                           zFract="0.39260562"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11925"
                           xFract="0.43699172"
                           y3="-0.24562"
                           yFract="-0.05476331"
                           z3="8.44484"
                           zFract="0.39246584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01687"
                           xFract="0.94582932"
                           y3="1.95752"
                           yFract="0.43644763"
                           z3="8.76108"
                           zFract="0.39245031"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65836"
                           xFract="0.46952307"
                           y3="2.14064"
                           yFract="0.47727597"
                           z3="11.11502"
                           zFract="0.50993729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05462"
                           xFract="0.13624403"
                           y3="0.60907"
                           yFract="0.13579793"
                           z3="5.30702"
                           zFract="0.24616349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33714"
                           xFract="0.1356707"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.5465"
                           zFract="0.25001697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63516"
                           xFract="0.63545616"
                           y3="0.6062"
                           yFract="0.13515803"
                           z3="5.54636"
                           zFract="0.25000688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92006"
                           xFract="0.6350342"
                           y3="2.84666"
                           yFract="0.63468982"
                           z3="5.70366"
                           zFract="0.2499741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20428"
                           xFract="0.28468366"
                           y3="1.27377"
                           yFract="0.28399909"
                           z3="7.59195"
                           zFract="0.34946952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48869"
                           xFract="0.28420139"
                           y3="3.51392"
                           yFract="0.78346176"
                           z3="7.74734"
                           zFract="0.34934862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78683"
                           xFract="0.78405893"
                           y3="1.27293"
                           yFract="0.2838118"
                           z3="7.74762"
                           zFract="0.34935872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06488"
                           xFract="0.78289907"
                           y3="3.50811"
                           yFract="0.78216636"
                           z3="8.06776"
                           zFract="0.35703237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65729"
                           xFract="0.34452809"
                           y3="1.5235"
                           yFract="0.33967876"
                           z3="11.61441"
                           zFract="0.53740262"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33405"
                           xFract="0.94668465"
                           y3="4.24267"
                           yFract="0.94594348"
                           z3="8.92623"
                           zFract="0.39261987"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1195"
                           xFract="0.43701007"
                           y3="-0.24535"
                           yFract="-0.05470311"
                           z3="8.44458"
                           zFract="0.39245241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01703"
                           xFract="0.94583471"
                           y3="1.95775"
                           yFract="0.43649891"
                           z3="8.76145"
                           zFract="0.39246691"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.65985"
                           xFract="0.4697345"
                           y3="2.14133"
                           yFract="0.47742981"
                           z3="11.11474"
                           zFract="0.50991864"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05502"
                           xFract="0.13629137"
                           y3="0.60934"
                           yFract="0.13585813"
                           z3="5.30696"
                           zFract="0.24615905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.13568863"
                           y3="2.84678"
                           yFract="0.63471657"
                           z3="5.54652"
                           zFract="0.25001755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63576"
                           xFract="0.63556327"
                           y3="0.60628"
                           yFract="0.13517587"
                           z3="5.54658"
                           zFract="0.25001539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9199"
                           xFract="0.63495551"
                           y3="2.84709"
                           yFract="0.63478569"
                           z3="5.70342"
                           zFract="0.24996253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20548"
                           xFract="0.28490455"
                           y3="1.27387"
                           yFract="0.28402139"
                           z3="7.59199"
                           zFract="0.34946778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4886"
                           xFract="0.28411403"
                           y3="3.51455"
                           yFract="0.78360222"
                           z3="7.74719"
                           zFract="0.34934075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7872"
                           xFract="0.78417933"
                           y3="1.27249"
                           yFract="0.2837137"
                           z3="7.7476"
                           zFract="0.34935744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06601"
                           xFract="0.78297426"
                           y3="3.5094"
                           yFract="0.78245398"
                           z3="8.06827"
                           zFract="0.357051"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65837"
                           xFract="0.34448366"
                           y3="1.52578"
                           yFract="0.34018711"
                           z3="11.61376"
                           zFract="0.53736505"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3345"
                           xFract="0.94674832"
                           y3="4.24288"
                           yFract="0.9459903"
                           z3="8.92687"
                           zFract="0.3926484"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12001"
                           xFract="0.4370498"
                           y3="-0.24482"
                           yFract="-0.05458494"
                           z3="8.44406"
                           zFract="0.39242553"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01736"
                           xFract="0.94584631"
                           y3="1.95822"
                           yFract="0.4366037"
                           z3="8.76218"
                           zFract="0.39249959"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66284"
                           xFract="0.47016151"
                           y3="2.14269"
                           yFract="0.47773304"
                           z3="11.11417"
                           zFract="0.50988087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05485"
                           xFract="0.13627072"
                           y3="0.60923"
                           yFract="0.1358336"
                           z3="5.30698"
                           zFract="0.24616067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33721"
                           xFract="0.13568201"
                           y3="2.84677"
                           yFract="0.63471434"
                           z3="5.54651"
                           zFract="0.25001721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63551"
                           xFract="0.63551827"
                           y3="0.60625"
                           yFract="0.13516918"
                           z3="5.54649"
                           zFract="0.25001192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91997"
                           xFract="0.63498903"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.70352"
                           zFract="0.24996735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20497"
                           xFract="0.28481039"
                           y3="1.27383"
                           yFract="0.28401247"
                           z3="7.59197"
                           zFract="0.34946837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48864"
                           xFract="0.28415175"
                           y3="3.51428"
                           yFract="0.78354202"
                           z3="7.74726"
                           zFract="0.34934439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78705"
                           xFract="0.78413033"
                           y3="1.27267"
                           yFract="0.28375383"
                           z3="7.74761"
                           zFract="0.34935805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06553"
                           xFract="0.78294144"
                           y3="3.50886"
                           yFract="0.78233358"
                           z3="8.06805"
                           zFract="0.35704291"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65792"
                           xFract="0.34450328"
                           y3="1.52482"
                           yFract="0.33997307"
                           z3="11.61403"
                           zFract="0.53738068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33431"
                           xFract="0.94672159"
                           y3="4.24279"
                           yFract="0.94597023"
                           z3="8.9266"
                           zFract="0.39263637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1198"
                           xFract="0.43703364"
                           y3="-0.24504"
                           yFract="-0.05463399"
                           z3="8.44428"
                           zFract="0.39243688"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01722"
                           xFract="0.94584145"
                           y3="1.95802"
                           yFract="0.43655911"
                           z3="8.76187"
                           zFract="0.39248571"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66158"
                           xFract="0.46998122"
                           y3="2.14212"
                           yFract="0.47760595"
                           z3="11.11441"
                           zFract="0.50989677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05491"
                           xFract="0.13627788"
                           y3="0.60927"
                           yFract="0.13584252"
                           z3="5.3070"
                           zFract="0.24616137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33724"
                           xFract="0.1356867"
                           y3="2.84678"
                           yFract="0.63471657"
                           z3="5.54651"
                           zFract="0.2500171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63558"
                           xFract="0.63552958"
                           y3="0.60627"
                           yFract="0.13517364"
                           z3="5.54652"
                           zFract="0.2500131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91995"
                           xFract="0.63497961"
                           y3="2.84696"
                           yFract="0.63475671"
                           z3="5.70351"
                           zFract="0.24996685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20513"
                           xFract="0.28483577"
                           y3="1.27388"
                           yFract="0.28402362"
                           z3="7.59198"
                           zFract="0.3494683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48865"
                           xFract="0.28414368"
                           y3="3.51437"
                           yFract="0.78356209"
                           z3="7.74724"
                           zFract="0.34934327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7871"
                           xFract="0.78414555"
                           y3="1.27262"
                           yFract="0.28374269"
                           z3="7.74762"
                           zFract="0.34935846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06569"
                           xFract="0.78295238"
                           y3="3.50904"
                           yFract="0.78237372"
                           z3="8.06812"
                           zFract="0.35704545"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65823"
                           xFract="0.34451546"
                           y3="1.52525"
                           yFract="0.34006894"
                           z3="11.61385"
                           zFract="0.53737058"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3344"
                           xFract="0.94673343"
                           y3="4.24284"
                           yFract="0.94598138"
                           z3="8.92669"
                           zFract="0.39264027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11987"
                           xFract="0.4370394"
                           y3="-0.24497"
                           yFract="-0.05461838"
                           z3="8.44421"
                           zFract="0.39243326"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01728"
                           xFract="0.94584639"
                           y3="1.95808"
                           yFract="0.43657249"
                           z3="8.76197"
                           zFract="0.39249015"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66191"
                           xFract="0.47003058"
                           y3="2.14225"
                           yFract="0.47763494"
                           z3="11.11438"
                           zFract="0.50989419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05507"
                           xFract="0.1362966"
                           y3="0.60938"
                           yFract="0.13586704"
                           z3="5.30707"
                           zFract="0.24616403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33735"
                           xFract="0.13570241"
                           y3="2.84683"
                           yFract="0.63472772"
                           z3="5.54651"
                           zFract="0.2500167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6358"
                           xFract="0.63556323"
                           y3="0.60635"
                           yFract="0.13519148"
                           z3="5.54662"
                           zFract="0.25001705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91992"
                           xFract="0.63495604"
                           y3="2.84712"
                           yFract="0.63479238"
                           z3="5.70345"
                           zFract="0.24996384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20562"
                           xFract="0.28491606"
                           y3="1.27401"
                           yFract="0.2840526"
                           z3="7.59198"
                           zFract="0.34946667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4887"
                           xFract="0.28412336"
                           y3="3.51464"
                           yFract="0.78362229"
                           z3="7.7472"
                           zFract="0.34934078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78724"
                           xFract="0.78419039"
                           y3="1.27246"
                           yFract="0.28370701"
                           z3="7.74765"
                           zFract="0.34935974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06617"
                           xFract="0.78298409"
                           y3="3.50959"
                           yFract="0.78249634"
                           z3="8.06832"
                           zFract="0.35705257"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65916"
                           xFract="0.34455421"
                           y3="1.52652"
                           yFract="0.3403521"
                           z3="11.61329"
                           zFract="0.53733937"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33465"
                           xFract="0.94676511"
                           y3="4.24299"
                           yFract="0.94601482"
                           z3="8.92694"
                           zFract="0.39265108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12008"
                           xFract="0.43705556"
                           y3="-0.24475"
                           yFract="-0.05456933"
                           z3="8.44401"
                           zFract="0.39242286"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01747"
                           xFract="0.94586535"
                           y3="1.95824"
                           yFract="0.43660816"
                           z3="8.76226"
                           zFract="0.39250301"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66292"
                           xFract="0.47018142"
                           y3="2.14265"
                           yFract="0.47772412"
                           z3="11.11431"
                           zFract="0.5098873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05539"
                           xFract="0.13633403"
                           y3="0.6096"
                           yFract="0.1359161"
                           z3="5.30719"
                           zFract="0.24616839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33758"
                           xFract="0.13573688"
                           y3="2.84692"
                           yFract="0.63474779"
                           z3="5.54652"
                           zFract="0.25001636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63624"
                           xFract="0.63563053"
                           y3="0.60651"
                           yFract="0.13522715"
                           z3="5.54683"
                           zFract="0.25002541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91986"
                           xFract="0.6349089"
                           y3="2.84744"
                           yFract="0.63486373"
                           z3="5.70334"
                           zFract="0.24995829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20658"
                           xFract="0.28507167"
                           y3="1.27428"
                           yFract="0.2841128"
                           z3="7.5920"
                           zFract="0.34946439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4888"
                           xFract="0.28408383"
                           y3="3.51517"
                           yFract="0.78374046"
                           z3="7.74712"
                           zFract="0.34933584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78753"
                           xFract="0.784282"
                           y3="1.27214"
                           yFract="0.28363567"
                           z3="7.74771"
                           zFract="0.34936226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06713"
                           xFract="0.78304752"
                           y3="3.51069"
                           yFract="0.7827416"
                           z3="8.06872"
                           zFract="0.35706683"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66101"
                           xFract="0.34462754"
                           y3="1.52908"
                           yFract="0.34092287"
                           z3="11.61218"
                           zFract="0.53727742"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33515"
                           xFract="0.94682845"
                           y3="4.24329"
                           yFract="0.94608171"
                           z3="8.92745"
                           zFract="0.39267319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12049"
                           xFract="0.43708707"
                           y3="-0.24432"
                           yFract="-0.05447346"
                           z3="8.4436"
                           zFract="0.39240162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01783"
                           xFract="0.94589941"
                           y3="1.95856"
                           yFract="0.43667951"
                           z3="8.76284"
                           zFract="0.39252878"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66493"
                           xFract="0.47048005"
                           y3="2.14346"
                           yFract="0.47790472"
                           z3="11.11417"
                           zFract="0.50987355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05517"
                           xFract="0.13630815"
                           y3="0.60945"
                           yFract="0.13588265"
                           z3="5.30711"
                           zFract="0.24616551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33742"
                           xFract="0.13571372"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.54652"
                           zFract="0.25001694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63594"
                           xFract="0.63558474"
                           y3="0.6064"
                           yFract="0.13520263"
                           z3="5.54669"
                           zFract="0.25001986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9199"
                           xFract="0.63494107"
                           y3="2.84722"
                           yFract="0.63481468"
                           z3="5.70342"
                           zFract="0.24996232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20592"
                           xFract="0.28496407"
                           y3="1.2741"
                           yFract="0.28407267"
                           z3="7.59199"
                           zFract="0.34946612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48873"
                           xFract="0.28411139"
                           y3="3.5148"
                           yFract="0.78365796"
                           z3="7.74718"
                           zFract="0.34933949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78733"
                           xFract="0.7842189"
                           y3="1.27236"
                           yFract="0.28368472"
                           z3="7.74767"
                           zFract="0.34936059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06647"
                           xFract="0.78300322"
                           y3="3.50994"
                           yFract="0.78257438"
                           z3="8.06845"
                           zFract="0.35705725"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65974"
                           xFract="0.34457638"
                           y3="1.52733"
                           yFract="0.34053269"
                           z3="11.61294"
                           zFract="0.53731984"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33481"
                           xFract="0.94678493"
                           y3="4.24309"
                           yFract="0.94603712"
                           z3="8.9271"
                           zFract="0.392658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12021"
                           xFract="0.43706626"
                           y3="-0.24462"
                           yFract="-0.05454035"
                           z3="8.44388"
                           zFract="0.39241613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01758"
                           xFract="0.94587551"
                           y3="1.95834"
                           yFract="0.43663046"
                           z3="8.76244"
                           zFract="0.39251101"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66355"
                           xFract="0.47027434"
                           y3="2.14291"
                           yFract="0.47778209"
                           z3="11.11427"
                           zFract="0.50988316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05518"
                           xFract="0.13630787"
                           y3="0.60947"
                           yFract="0.13588711"
                           z3="5.30717"
                           zFract="0.24616827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33748"
                           xFract="0.13572088"
                           y3="2.84689"
                           yFract="0.6347411"
                           z3="5.54651"
                           zFract="0.25001623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63594"
                           xFract="0.63557919"
                           y3="0.60645"
                           yFract="0.13521377"
                           z3="5.54669"
                           zFract="0.25001977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91994"
                           xFract="0.63494769"
                           y3="2.84723"
                           yFract="0.63481691"
                           z3="5.70346"
                           zFract="0.24996407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20592"
                           xFract="0.28495185"
                           y3="1.27421"
                           yFract="0.28409719"
                           z3="7.5920"
                           zFract="0.34946641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48885"
                           xFract="0.28413237"
                           y3="3.51482"
                           yFract="0.78366242"
                           z3="7.74718"
                           zFract="0.34933911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7874"
                           xFract="0.78422243"
                           y3="1.27245"
                           yFract="0.28370478"
                           z3="7.74771"
                           zFract="0.34936212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0665"
                           xFract="0.78301124"
                           y3="3.50992"
                           yFract="0.78256992"
                           z3="8.06847"
                           zFract="0.35705814"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65992"
                           xFract="0.34458674"
                           y3="1.52755"
                           yFract="0.34058175"
                           z3="11.6128"
                           zFract="0.53731236"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3349"
                           xFract="0.94679456"
                           y3="4.24316"
                           yFract="0.94605273"
                           z3="8.92715"
                           zFract="0.39265998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12024"
                           xFract="0.43706873"
                           y3="-0.24459"
                           yFract="-0.05453366"
                           z3="8.44386"
                           zFract="0.39241505"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01765"
                           xFract="0.94588682"
                           y3="1.95836"
                           yFract="0.43663492"
                           z3="8.76243"
                           zFract="0.39251031"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6638"
                           xFract="0.47031156"
                           y3="2.14301"
                           yFract="0.47780438"
                           z3="11.11424"
                           zFract="0.50988086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05522"
                           xFract="0.13630783"
                           y3="0.60954"
                           yFract="0.13590272"
                           z3="5.30737"
                           zFract="0.24617747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33763"
                           xFract="0.13573877"
                           y3="2.84699"
                           yFract="0.6347634"
                           z3="5.54649"
                           zFract="0.25001469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63594"
                           xFract="0.63556475"
                           y3="0.60658"
                           yFract="0.13524276"
                           z3="5.54671"
                           zFract="0.2500205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92006"
                           xFract="0.63496756"
                           y3="2.84726"
                           yFract="0.63482359"
                           z3="5.70358"
                           zFract="0.24996933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.28491216"
                           y3="1.27455"
                           yFract="0.284173"
                           z3="7.59203"
                           zFract="0.34946729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48919"
                           xFract="0.28419255"
                           y3="3.51487"
                           yFract="0.78367357"
                           z3="7.74721"
                           zFract="0.34933946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78761"
                           xFract="0.78423305"
                           y3="1.27272"
                           yFract="0.28376498"
                           z3="7.74785"
                           zFract="0.34936767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06657"
                           xFract="0.78303144"
                           y3="3.50986"
                           yFract="0.78255654"
                           z3="8.06854"
                           zFract="0.35706134"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66046"
                           xFract="0.34461673"
                           y3="1.52822"
                           yFract="0.34073113"
                           z3="11.61237"
                           zFract="0.5372894"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33519"
                           xFract="0.94682619"
                           y3="4.24338"
                           yFract="0.94610178"
                           z3="8.92731"
                           zFract="0.39266632"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12033"
                           xFract="0.43707724"
                           y3="-0.24451"
                           yFract="-0.05451582"
                           z3="8.44382"
                           zFract="0.39241278"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01785"
                           xFract="0.94591883"
                           y3="1.95842"
                           yFract="0.43664829"
                           z3="8.76237"
                           zFract="0.3925068"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66454"
                           xFract="0.4704202"
                           y3="2.14332"
                           yFract="0.4778735"
                           z3="11.11416"
                           zFract="0.50987444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05531"
                           xFract="0.13630857"
                           y3="0.60969"
                           yFract="0.13593616"
                           z3="5.30776"
                           zFract="0.24619535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33795"
                           xFract="0.13577843"
                           y3="2.84719"
                           yFract="0.63480799"
                           z3="5.54644"
                           zFract="0.25001107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63595"
                           xFract="0.63553892"
                           y3="0.60683"
                           yFract="0.1352985"
                           z3="5.54673"
                           zFract="0.250021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92029"
                           xFract="0.63500647"
                           y3="2.84731"
                           yFract="0.63483474"
                           z3="5.70383"
                           zFract="0.24998037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20589"
                           xFract="0.28483166"
                           y3="1.27524"
                           yFract="0.28432684"
                           z3="7.59208"
                           zFract="0.34946855"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48989"
                           xFract="0.28431566"
                           y3="3.51498"
                           yFract="0.7836981"
                           z3="7.74726"
                           zFract="0.34933961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78802"
                           xFract="0.78425234"
                           y3="1.27326"
                           yFract="0.28388538"
                           z3="7.74812"
                           zFract="0.34937831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0667"
                           xFract="0.78306879"
                           y3="3.50975"
                           yFract="0.78253202"
                           z3="8.06867"
                           zFract="0.35706728"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66154"
                           xFract="0.34467559"
                           y3="1.52957"
                           yFract="0.34103212"
                           z3="11.61153"
                           zFract="0.53724443"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33576"
                           xFract="0.94688752"
                           y3="4.24382"
                           yFract="0.94619988"
                           z3="8.92763"
                           zFract="0.39267903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12051"
                           xFract="0.43709427"
                           y3="-0.24435"
                           yFract="-0.05448015"
                           z3="8.44375"
                           zFract="0.39240869"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01824"
                           xFract="0.94598201"
                           y3="1.95853"
                           yFract="0.43667282"
                           z3="8.76227"
                           zFract="0.39250078"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66603"
                           xFract="0.47064051"
                           y3="2.14393"
                           yFract="0.47800951"
                           z3="11.11401"
                           zFract="0.50986205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05549"
                           xFract="0.13631227"
                           y3="0.60997"
                           yFract="0.13599859"
                           z3="5.30855"
                           zFract="0.24623161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33859"
                           xFract="0.13585662"
                           y3="2.8476"
                           yFract="0.6348994"
                           z3="5.54635"
                           zFract="0.2500043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63596"
                           xFract="0.6354831"
                           y3="0.60735"
                           yFract="0.13541444"
                           z3="5.54678"
                           zFract="0.25002246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92075"
                           xFract="0.6350843"
                           y3="2.84741"
                           yFract="0.63485704"
                           z3="5.70434"
                           zFract="0.25000292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20586"
                           xFract="0.2846737"
                           y3="1.27661"
                           yFract="0.2846323"
                           z3="7.5922"
                           zFract="0.34947201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49127"
                           xFract="0.28456025"
                           y3="3.51518"
                           yFract="0.78374269"
                           z3="7.74737"
                           zFract="0.34934048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78884"
                           xFract="0.78428981"
                           y3="1.27435"
                           yFract="0.28412841"
                           z3="7.74866"
                           zFract="0.34939958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06698"
                           xFract="0.78314846"
                           y3="3.50952"
                           yFract="0.78248074"
                           z3="8.06894"
                           zFract="0.35707959"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66371"
                           xFract="0.34479636"
                           y3="1.53226"
                           yFract="0.34163188"
                           z3="11.60983"
                           zFract="0.53715352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33691"
                           xFract="0.94701211"
                           y3="4.2447"
                           yFract="0.94639608"
                           z3="8.92825"
                           zFract="0.39270347"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12087"
                           xFract="0.43712944"
                           y3="-0.24404"
                           yFract="-0.05441103"
                           z3="8.44359"
                           zFract="0.39239959"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01903"
                           xFract="0.94610919"
                           y3="1.95876"
                           yFract="0.4367241"
                           z3="8.76206"
                           zFract="0.39248821"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6690"
                           xFract="0.47107809"
                           y3="2.14516"
                           yFract="0.47828375"
                           z3="11.11369"
                           zFract="0.50983633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05542"
                           xFract="0.13631095"
                           y3="0.60986"
                           yFract="0.13597407"
                           z3="5.30825"
                           zFract="0.24621785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33834"
                           xFract="0.13582495"
                           y3="2.84745"
                           yFract="0.63486596"
                           z3="5.54639"
                           zFract="0.25000715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63595"
                           xFract="0.63550338"
                           y3="0.60715"
                           yFract="0.13536985"
                           z3="5.54676"
                           zFract="0.25002188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92058"
                           xFract="0.63505588"
                           y3="2.84737"
                           yFract="0.63484812"
                           z3="5.70415"
                           zFract="0.24999452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20587"
                           xFract="0.28473339"
                           y3="1.27609"
                           yFract="0.28451636"
                           z3="7.59215"
                           zFract="0.34947049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49075"
                           xFract="0.2844686"
                           y3="3.5151"
                           yFract="0.78372485"
                           z3="7.74733"
                           zFract="0.34934023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78853"
                           xFract="0.78427541"
                           y3="1.27394"
                           yFract="0.28403699"
                           z3="7.74845"
                           zFract="0.34939126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06688"
                           xFract="0.78311913"
                           y3="3.50961"
                           yFract="0.7825008"
                           z3="8.06884"
                           zFract="0.35707501"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66289"
                           xFract="0.34475111"
                           y3="1.53124"
                           yFract="0.34140447"
                           z3="11.61047"
                           zFract="0.53718776"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33647"
                           xFract="0.94696481"
                           y3="4.24436"
                           yFract="0.94632028"
                           z3="8.92802"
                           zFract="0.39269446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12073"
                           xFract="0.4371157"
                           y3="-0.24416"
                           yFract="-0.05443779"
                           z3="8.44365"
                           zFract="0.39240302"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01873"
                           xFract="0.94606119"
                           y3="1.95867"
                           yFract="0.43670403"
                           z3="8.76214"
                           zFract="0.392493"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66787"
                           xFract="0.47091072"
                           y3="2.1447"
                           yFract="0.47818119"
                           z3="11.11381"
                           zFract="0.50984602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05544"
                           xFract="0.13631038"
                           y3="0.6099"
                           yFract="0.13598298"
                           z3="5.30833"
                           zFract="0.2462215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33843"
                           xFract="0.13583457"
                           y3="2.84752"
                           yFract="0.63488156"
                           z3="5.54638"
                           zFract="0.25000631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63595"
                           xFract="0.63549561"
                           y3="0.60722"
                           yFract="0.13538545"
                           z3="5.54678"
                           zFract="0.2500227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92067"
                           xFract="0.63507105"
                           y3="2.84739"
                           yFract="0.63485258"
                           z3="5.70421"
                           zFract="0.24999706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20589"
                           xFract="0.2847217"
                           y3="1.27623"
                           yFract="0.28454757"
                           z3="7.59217"
                           zFract="0.34947114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49088"
                           xFract="0.28448818"
                           y3="3.51515"
                           yFract="0.783736"
                           z3="7.74736"
                           zFract="0.34934119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7886"
                           xFract="0.78427784"
                           y3="1.27404"
                           yFract="0.28405929"
                           z3="7.74852"
                           zFract="0.34939419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06694"
                           xFract="0.7831274"
                           y3="3.50964"
                           yFract="0.78250749"
                           z3="8.06888"
                           zFract="0.35707667"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66306"
                           xFract="0.3447551"
                           y3="1.5315"
                           yFract="0.34146244"
                           z3="11.61032"
                           zFract="0.53717977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33662"
                           xFract="0.94698048"
                           y3="4.24448"
                           yFract="0.94634703"
                           z3="8.92805"
                           zFract="0.39269525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1208"
                           xFract="0.43712368"
                           y3="-0.24411"
                           yFract="-0.05442664"
                           z3="8.44365"
                           zFract="0.39240274"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01885"
                           xFract="0.94608106"
                           y3="1.9587"
                           yFract="0.43671072"
                           z3="8.76212"
                           zFract="0.39249166"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.66841"
                           xFract="0.47098735"
                           y3="2.14495"
                           yFract="0.47823693"
                           z3="11.1137"
                           zFract="0.50983886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05551"
                           xFract="0.13631058"
                           y3="0.61002"
                           yFract="0.13600974"
                           z3="5.30857"
                           zFract="0.24623241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33867"
                           xFract="0.13585654"
                           y3="2.84774"
                           yFract="0.63493062"
                           z3="5.54634"
                           zFract="0.25000336"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63593"
                           xFract="0.63547064"
                           y3="0.60741"
                           yFract="0.13542781"
                           z3="5.54684"
                           zFract="0.25002527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92094"
                           xFract="0.63511881"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.70439"
                           zFract="0.2500047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20596"
                           xFract="0.28468637"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.5922"
                           zFract="0.34947162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49128"
                           xFract="0.28455218"
                           y3="3.51527"
                           yFract="0.78376275"
                           z3="7.74743"
                           zFract="0.34934313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78879"
                           xFract="0.78428125"
                           y3="1.27434"
                           yFract="0.28412618"
                           z3="7.7487"
                           zFract="0.34940163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06712"
                           xFract="0.78315221"
                           y3="3.50973"
                           yFract="0.78252756"
                           z3="8.06901"
                           zFract="0.35708213"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66356"
                           xFract="0.34476513"
                           y3="1.53228"
                           yFract="0.34163634"
                           z3="11.60987"
                           zFract="0.5371558"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33706"
                           xFract="0.94702667"
                           y3="4.24483"
                           yFract="0.94642507"
                           z3="8.92816"
                           zFract="0.39269858"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12098"
                           xFract="0.43714071"
                           y3="-0.24395"
                           yFract="-0.05439096"
                           z3="8.44364"
                           zFract="0.39240148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01919"
                           xFract="0.9461379"
                           y3="1.95878"
                           yFract="0.43672856"
                           z3="8.76208"
                           zFract="0.39248866"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67002"
                           xFract="0.47121531"
                           y3="2.1457"
                           yFract="0.47840415"
                           z3="11.11337"
                           zFract="0.5098174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13631001"
                           y3="0.61006"
                           yFract="0.13601866"
                           z3="5.30865"
                           zFract="0.24623606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33875"
                           xFract="0.13586312"
                           y3="2.84782"
                           yFract="0.63494845"
                           z3="5.54633"
                           zFract="0.25000252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63593"
                           xFract="0.63546286"
                           y3="0.60748"
                           yFract="0.13544342"
                           z3="5.54686"
                           zFract="0.2500261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92103"
                           xFract="0.6351351"
                           y3="2.84744"
                           yFract="0.63486373"
                           z3="5.70446"
                           zFract="0.25000772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20598"
                           xFract="0.28467469"
                           y3="1.27681"
                           yFract="0.28467689"
                           z3="7.59221"
                           zFract="0.3494718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49141"
                           xFract="0.28457287"
                           y3="3.51531"
                           yFract="0.78377167"
                           z3="7.74745"
                           zFract="0.34934363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78885"
                           xFract="0.78428175"
                           y3="1.27444"
                           yFract="0.28414847"
                           z3="7.74876"
                           zFract="0.34940412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06718"
                           xFract="0.78316047"
                           y3="3.50976"
                           yFract="0.78253425"
                           z3="8.06905"
                           zFract="0.3570838"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66373"
                           xFract="0.34476912"
                           y3="1.53254"
                           yFract="0.34169431"
                           z3="11.60972"
                           zFract="0.53714781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33721"
                           xFract="0.94704235"
                           y3="4.24495"
                           yFract="0.94645182"
                           z3="8.9282"
                           zFract="0.39269983"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12104"
                           xFract="0.43714676"
                           y3="-0.2439"
                           yFract="-0.05437982"
                           z3="8.44364"
                           zFract="0.39240122"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0193"
                           xFract="0.94615584"
                           y3="1.95881"
                           yFract="0.43673525"
                           z3="8.76207"
                           zFract="0.39248782"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67055"
                           xFract="0.47129001"
                           y3="2.14595"
                           yFract="0.47845989"
                           z3="11.11326"
                           zFract="0.50981027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05556"
                           xFract="0.13631025"
                           y3="0.61011"
                           yFract="0.13602981"
                           z3="5.30868"
                           zFract="0.24623731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33884"
                           xFract="0.1358683"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.54633"
                           zFract="0.25000208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63592"
                           xFract="0.63545538"
                           y3="0.60753"
                           yFract="0.13545457"
                           z3="5.5469"
                           zFract="0.25002793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92118"
                           xFract="0.63516188"
                           y3="2.84746"
                           yFract="0.63486819"
                           z3="5.7045"
                           zFract="0.25000914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20608"
                           xFract="0.28468736"
                           y3="1.27687"
                           yFract="0.28469026"
                           z3="7.59222"
                           zFract="0.34947188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49144"
                           xFract="0.28456979"
                           y3="3.51539"
                           yFract="0.78378951"
                           z3="7.7475"
                           zFract="0.34934577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78883"
                           xFract="0.78427788"
                           y3="1.27444"
                           yFract="0.28414847"
                           z3="7.74878"
                           zFract="0.34940512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06731"
                           xFract="0.78316673"
                           y3="3.50993"
                           yFract="0.78257215"
                           z3="8.0691"
                           zFract="0.35708549"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66403"
                           xFract="0.34479269"
                           y3="1.53285"
                           yFract="0.34176343"
                           z3="11.60951"
                           zFract="0.53713652"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33733"
                           xFract="0.94705333"
                           y3="4.24506"
                           yFract="0.94647635"
                           z3="8.92815"
                           zFract="0.39269694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12113"
                           xFract="0.43715527"
                           y3="-0.24382"
                           yFract="-0.05436198"
                           z3="8.44367"
                           zFract="0.39240224"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01942"
                           xFract="0.94617571"
                           y3="1.95884"
                           yFract="0.43674194"
                           z3="8.7621"
                           zFract="0.39248884"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67101"
                           xFract="0.47135784"
                           y3="2.14614"
                           yFract="0.47850225"
                           z3="11.1132"
                           zFract="0.50980579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05565"
                           xFract="0.13631432"
                           y3="0.61023"
                           yFract="0.13605656"
                           z3="5.30875"
                           zFract="0.24624015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33908"
                           xFract="0.13587694"
                           y3="2.84827"
                           yFract="0.63504878"
                           z3="5.54632"
                           zFract="0.25000035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63589"
                           xFract="0.6354307"
                           y3="0.6077"
                           yFract="0.13549247"
                           z3="5.54703"
                           zFract="0.25003386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92161"
                           xFract="0.63523612"
                           y3="2.84754"
                           yFract="0.63488602"
                           z3="5.70461"
                           zFract="0.25001295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20637"
                           xFract="0.28472676"
                           y3="1.27702"
                           yFract="0.28472371"
                           z3="7.59226"
                           zFract="0.34947268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49153"
                           xFract="0.28456053"
                           y3="3.51563"
                           yFract="0.78384302"
                           z3="7.74763"
                           zFract="0.34935124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78876"
                           xFract="0.78426435"
                           y3="1.27444"
                           yFract="0.28414847"
                           z3="7.74887"
                           zFract="0.34940957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06769"
                           xFract="0.78318466"
                           y3="3.51043"
                           yFract="0.78268363"
                           z3="8.06926"
                           zFract="0.35709111"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66494"
                           xFract="0.344862"
                           y3="1.53381"
                           yFract="0.34197747"
                           z3="11.60888"
                           zFract="0.53710259"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33772"
                           xFract="0.94709208"
                           y3="4.24539"
                           yFract="0.94654993"
                           z3="8.92799"
                           zFract="0.39268772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12141"
                           xFract="0.43718386"
                           y3="-0.24359"
                           yFract="-0.0543107"
                           z3="8.44377"
                           zFract="0.39240576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.01979"
                           xFract="0.94623613"
                           y3="1.95894"
                           yFract="0.43676423"
                           z3="8.76219"
                           zFract="0.39249185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67239"
                           xFract="0.471558"
                           y3="2.14674"
                           yFract="0.47863602"
                           z3="11.11302"
                           zFract="0.50979232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05583"
                           xFract="0.13632025"
                           y3="0.61049"
                           yFract="0.13611453"
                           z3="5.30891"
                           zFract="0.24624674"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33957"
                           xFract="0.13589726"
                           y3="2.84894"
                           yFract="0.63519817"
                           z3="5.5463"
                           zFract="0.24999687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63582"
                           xFract="0.6353794"
                           y3="0.60804"
                           yFract="0.13556828"
                           z3="5.5473"
                           zFract="0.25004623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92247"
                           xFract="0.63538573"
                           y3="2.84769"
                           yFract="0.63491947"
                           z3="5.70485"
                           zFract="0.25002154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20696"
                           xFract="0.2848064"
                           y3="1.27733"
                           yFract="0.28479283"
                           z3="7.59233"
                           zFract="0.34947376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4917"
                           xFract="0.28453898"
                           y3="3.51612"
                           yFract="0.78395227"
                           z3="7.74789"
                           zFract="0.34936219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78862"
                           xFract="0.78423617"
                           y3="1.27445"
                           yFract="0.2841507"
                           z3="7.74903"
                           zFract="0.3494175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06844"
                           xFract="0.78321637"
                           y3="3.51145"
                           yFract="0.78291105"
                           z3="8.06959"
                           zFract="0.3571028"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66676"
                           xFract="0.34500173"
                           y3="1.53572"
                           yFract="0.34240332"
                           z3="11.60763"
                           zFract="0.53703521"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33849"
                           xFract="0.94716764"
                           y3="4.24605"
                           yFract="0.94669708"
                           z3="8.92767"
                           zFract="0.39266931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12196"
                           xFract="0.43723799"
                           y3="-0.24312"
                           yFract="-0.05420591"
                           z3="8.44397"
                           zFract="0.39241282"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02053"
                           xFract="0.94635809"
                           y3="1.95913"
                           yFract="0.4368066"
                           z3="8.76238"
                           zFract="0.39249835"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.67515"
                           xFract="0.47195942"
                           y3="2.14793"
                           yFract="0.47890134"
                           z3="11.11266"
                           zFract="0.5097654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05618"
                           xFract="0.13633238"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.30921"
                           zFract="0.24625904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34054"
                           xFract="0.13593485"
                           y3="2.85029"
                           yFract="0.63549916"
                           z3="5.54625"
                           zFract="0.24998946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6357"
                           xFract="0.6352829"
                           y3="0.6087"
                           yFract="0.13571543"
                           z3="5.54783"
                           zFract="0.25007046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9242"
                           xFract="0.63568798"
                           y3="2.84798"
                           yFract="0.63498413"
                           z3="5.70532"
                           zFract="0.25003822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20814"
                           xFract="0.28496567"
                           y3="1.27795"
                           yFract="0.28493106"
                           z3="7.59246"
                           zFract="0.34947545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49206"
                           xFract="0.28449974"
                           y3="3.5171"
                           yFract="0.78417077"
                           z3="7.74841"
                           zFract="0.34938403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78833"
                           xFract="0.78417899"
                           y3="1.27446"
                           yFract="0.28415293"
                           z3="7.74936"
                           zFract="0.34943388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06995"
                           xFract="0.78328284"
                           y3="3.51348"
                           yFract="0.78336366"
                           z3="8.07023"
                           zFract="0.35712523"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67039"
                           xFract="0.34527815"
                           y3="1.53955"
                           yFract="0.34325726"
                           z3="11.60512"
                           zFract="0.53689999"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34003"
                           xFract="0.94731876"
                           y3="4.24737"
                           yFract="0.94699138"
                           z3="8.92704"
                           zFract="0.39263296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12307"
                           xFract="0.43734819"
                           y3="-0.24218"
                           yFract="-0.05399633"
                           z3="8.44438"
                           zFract="0.39242738"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02202"
                           xFract="0.94660284"
                           y3="1.95952"
                           yFract="0.43689355"
                           z3="8.76276"
                           zFract="0.39251132"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68066"
                           xFract="0.47276145"
                           y3="2.1503"
                           yFract="0.47942976"
                           z3="11.11194"
                           zFract="0.50971159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05624"
                           xFract="0.13633621"
                           y3="0.61106"
                           yFract="0.13624162"
                           z3="5.30921"
                           zFract="0.24625875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34066"
                           xFract="0.13594139"
                           y3="2.85044"
                           yFract="0.63553261"
                           z3="5.54626"
                           zFract="0.24998934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63571"
                           xFract="0.63527373"
                           y3="0.6088"
                           yFract="0.13573773"
                           z3="5.54787"
                           zFract="0.25007215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92437"
                           xFract="0.63571529"
                           y3="2.84803"
                           yFract="0.63499527"
                           z3="5.70538"
                           zFract="0.25004048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20826"
                           xFract="0.28497998"
                           y3="1.27803"
                           yFract="0.2849489"
                           z3="7.59248"
                           zFract="0.34947591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49215"
                           xFract="0.28450603"
                           y3="3.5172"
                           yFract="0.78419307"
                           z3="7.74845"
                           zFract="0.34938549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78836"
                           xFract="0.7841748"
                           y3="1.27455"
                           yFract="0.284173"
                           z3="7.74939"
                           zFract="0.34943506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07008"
                           xFract="0.78329243"
                           y3="3.51362"
                           yFract="0.78339487"
                           z3="8.07032"
                           zFract="0.35712886"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67099"
                           xFract="0.34532862"
                           y3="1.54014"
                           yFract="0.34338881"
                           z3="11.60477"
                           zFract="0.53688077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34022"
                           xFract="0.94733773"
                           y3="4.24753"
                           yFract="0.94702706"
                           z3="8.9270"
                           zFract="0.39263026"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12322"
                           xFract="0.43736275"
                           y3="-0.24205"
                           yFract="-0.05396734"
                           z3="8.44444"
                           zFract="0.39242956"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02219"
                           xFract="0.94662571"
                           y3="1.95961"
                           yFract="0.43691362"
                           z3="8.76278"
                           zFract="0.39251162"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68131"
                           xFract="0.47285713"
                           y3="2.15057"
                           yFract="0.47948996"
                           z3="11.11188"
                           zFract="0.50970644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05642"
                           xFract="0.13634879"
                           y3="0.61126"
                           yFract="0.13628621"
                           z3="5.30922"
                           zFract="0.24625836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34104"
                           xFract="0.13596599"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.5463"
                           zFract="0.24998939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63573"
                           xFract="0.6352465"
                           y3="0.60908"
                           yFract="0.13580016"
                           z3="5.54799"
                           zFract="0.25007728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92488"
                           xFract="0.63579834"
                           y3="2.84817"
                           yFract="0.63502649"
                           z3="5.70554"
                           zFract="0.25004632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2086"
                           xFract="0.28501906"
                           y3="1.27827"
                           yFract="0.28500241"
                           z3="7.59255"
                           zFract="0.34947783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49242"
                           xFract="0.28452491"
                           y3="3.5175"
                           yFract="0.78425995"
                           z3="7.74857"
                           zFract="0.34938987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78845"
                           xFract="0.78415888"
                           y3="1.27485"
                           yFract="0.28423989"
                           z3="7.74948"
                           zFract="0.34943854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07047"
                           xFract="0.78332229"
                           y3="3.51403"
                           yFract="0.78348628"
                           z3="8.0706"
                           zFract="0.35714025"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67279"
                           xFract="0.34548225"
                           y3="1.54189"
                           yFract="0.34377898"
                           z3="11.60369"
                           zFract="0.53682174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34077"
                           xFract="0.94739297"
                           y3="4.24799"
                           yFract="0.94712962"
                           z3="8.92688"
                           zFract="0.39262224"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12365"
                           xFract="0.43740479"
                           y3="-0.24168"
                           yFract="-0.05388485"
                           z3="8.44465"
                           zFract="0.3924376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0227"
                           xFract="0.94669543"
                           y3="1.95987"
                           yFract="0.43697159"
                           z3="8.76282"
                           zFract="0.3925116"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68328"
                           xFract="0.47314802"
                           y3="2.15138"
                           yFract="0.47967056"
                           z3="11.11169"
                           zFract="0.50969044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05678"
                           xFract="0.13637286"
                           y3="0.61167"
                           yFract="0.13637762"
                           z3="5.30924"
                           zFract="0.24625758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34178"
                           xFract="0.13601132"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.54636"
                           zFract="0.24998861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63577"
                           xFract="0.63519204"
                           y3="0.60964"
                           yFract="0.13592501"
                           z3="5.54823"
                           zFract="0.25008755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9259"
                           xFract="0.63596333"
                           y3="2.84846"
                           yFract="0.63509115"
                           z3="5.70586"
                           zFract="0.25005798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2093"
                           xFract="0.28509997"
                           y3="1.27876"
                           yFract="0.28511166"
                           z3="7.59267"
                           zFract="0.34948065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49296"
                           xFract="0.28456156"
                           y3="3.51811"
                           yFract="0.78439596"
                           z3="7.74881"
                           zFract="0.34939861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78864"
                           xFract="0.7841312"
                           y3="1.27543"
                           yFract="0.2843692"
                           z3="7.74967"
                           zFract="0.34944598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07124"
                           xFract="0.78337897"
                           y3="3.51486"
                           yFract="0.78367134"
                           z3="8.07114"
                           zFract="0.35716211"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67638"
                           xFract="0.34578537"
                           y3="1.54541"
                           yFract="0.3445638"
                           z3="11.60154"
                           zFract="0.53670413"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34187"
                           xFract="0.94750234"
                           y3="4.24892"
                           yFract="0.94733697"
                           z3="8.92664"
                           zFract="0.3926062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12452"
                           xFract="0.43748969"
                           y3="-0.24093"
                           yFract="-0.05371763"
                           z3="8.44505"
                           zFract="0.3924527"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02372"
                           xFract="0.94683265"
                           y3="1.96041"
                           yFract="0.43709198"
                           z3="8.76291"
                           zFract="0.392512"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6872"
                           xFract="0.47372484"
                           y3="2.15301"
                           yFract="0.48003398"
                           z3="11.11131"
                           zFract="0.50965849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05668"
                           xFract="0.13636574"
                           y3="0.61156"
                           yFract="0.1363531"
                           z3="5.30924"
                           zFract="0.24625806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34159"
                           xFract="0.13600013"
                           y3="2.85153"
                           yFract="0.63577563"
                           z3="5.54634"
                           zFract="0.2499886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63576"
                           xFract="0.63520676"
                           y3="0.60949"
                           yFract="0.13589157"
                           z3="5.54817"
                           zFract="0.250085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92563"
                           xFract="0.6359189"
                           y3="2.84839"
                           yFract="0.63507554"
                           z3="5.70578"
                           zFract="0.2500551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20912"
                           xFract="0.28507961"
                           y3="1.27863"
                           yFract="0.28508267"
                           z3="7.59264"
                           zFract="0.34947997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49281"
                           xFract="0.28455033"
                           y3="3.51795"
                           yFract="0.78436028"
                           z3="7.74875"
                           zFract="0.34939648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78859"
                           xFract="0.78413819"
                           y3="1.27528"
                           yFract="0.28433576"
                           z3="7.74962"
                           zFract="0.34944402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07104"
                           xFract="0.78336474"
                           y3="3.51464"
                           yFract="0.78362229"
                           z3="8.0710"
                           zFract="0.35715645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67544"
                           xFract="0.34570692"
                           y3="1.54448"
                           yFract="0.34435645"
                           z3="11.60211"
                           zFract="0.53673527"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34158"
                           xFract="0.94747404"
                           y3="4.24867"
                           yFract="0.94728123"
                           z3="8.9267"
                           zFract="0.39261028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12429"
                           xFract="0.43746743"
                           y3="-0.24113"
                           yFract="-0.05376222"
                           z3="8.44494"
                           zFract="0.39244851"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02345"
                           xFract="0.946796"
                           y3="1.96027"
                           yFract="0.43706077"
                           z3="8.76289"
                           zFract="0.39251207"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.68617"
                           xFract="0.47357347"
                           y3="2.15258"
                           yFract="0.47993811"
                           z3="11.11141"
                           zFract="0.5096669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05679"
                           xFract="0.13637479"
                           y3="0.61167"
                           yFract="0.13637762"
                           z3="5.30921"
                           zFract="0.24625614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34178"
                           xFract="0.13601576"
                           y3="2.85172"
                           yFract="0.63581799"
                           z3="5.54637"
                           zFract="0.24998915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63582"
                           xFract="0.63520059"
                           y3="0.60965"
                           yFract="0.13592724"
                           z3="5.54819"
                           zFract="0.2500855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92584"
                           xFract="0.63594951"
                           y3="2.84848"
                           yFract="0.63509561"
                           z3="5.70585"
                           zFract="0.25005764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20925"
                           xFract="0.28508919"
                           y3="1.27877"
                           yFract="0.28511389"
                           z3="7.59266"
                           zFract="0.3494803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49303"
                           xFract="0.28457842"
                           y3="3.51808"
                           yFract="0.78438927"
                           z3="7.74878"
                           zFract="0.34939704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78874"
                           xFract="0.78413609"
                           y3="1.27556"
                           yFract="0.28439819"
                           z3="7.74966"
                           zFract="0.349445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07116"
                           xFract="0.78338016"
                           y3="3.51471"
                           yFract="0.7836379"
                           z3="8.07115"
                           zFract="0.35716306"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67628"
                           xFract="0.34577048"
                           y3="1.54537"
                           yFract="0.34455488"
                           z3="11.60163"
                           zFract="0.53670873"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34186"
                           xFract="0.94750263"
                           y3="4.2489"
                           yFract="0.94733251"
                           z3="8.9267"
                           zFract="0.39260909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12452"
                           xFract="0.43748969"
                           y3="-0.24093"
                           yFract="-0.05371763"
                           z3="8.44507"
                           zFract="0.39245364"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02369"
                           xFract="0.94682241"
                           y3="1.96045"
                           yFract="0.4371009"
                           z3="8.76287"
                           zFract="0.39251013"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.6874"
                           xFract="0.47375129"
                           y3="2.15312"
                           yFract="0.4800585"
                           z3="11.11123"
                           zFract="0.50965396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05711"
                           xFract="0.13640112"
                           y3="0.61199"
                           yFract="0.13644897"
                           z3="5.30913"
                           zFract="0.24625091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34235"
                           xFract="0.13606155"
                           y3="2.8523"
                           yFract="0.63594731"
                           z3="5.54647"
                           zFract="0.24999125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63598"
                           xFract="0.63517933"
                           y3="0.61012"
                           yFract="0.13603203"
                           z3="5.54826"
                           zFract="0.25008755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92644"
                           xFract="0.63603441"
                           y3="2.84876"
                           yFract="0.63515803"
                           z3="5.70606"
                           zFract="0.25006535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20964"
                           xFract="0.28511794"
                           y3="1.27919"
                           yFract="0.28520753"
                           z3="7.59274"
                           zFract="0.34948225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49368"
                           xFract="0.28466077"
                           y3="3.51847"
                           yFract="0.78447622"
                           z3="7.74888"
                           zFract="0.34939923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78919"
                           xFract="0.7841298"
                           y3="1.2764"
                           yFract="0.28458547"
                           z3="7.74978"
                           zFract="0.34944796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07152"
                           xFract="0.78342866"
                           y3="3.5149"
                           yFract="0.78368026"
                           z3="8.0716"
                           zFract="0.35718292"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67879"
                           xFract="0.34596142"
                           y3="1.54802"
                           yFract="0.34514573"
                           z3="11.60018"
                           zFract="0.53662869"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34268"
                           xFract="0.94758342"
                           y3="4.2496"
                           yFract="0.94748858"
                           z3="8.92669"
                           zFract="0.39260509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12521"
                           xFract="0.43755645"
                           y3="-0.24033"
                           yFract="-0.05358385"
                           z3="8.44543"
                           zFract="0.39246762"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02442"
                           xFract="0.94690024"
                           y3="1.96102"
                           yFract="0.43722799"
                           z3="8.76283"
                           zFract="0.39250519"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.69108"
                           xFract="0.47428282"
                           y3="2.15474"
                           yFract="0.4804197"
                           z3="11.11068"
                           zFract="0.5096147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05774"
                           xFract="0.13645183"
                           y3="0.61263"
                           yFract="0.13659166"
                           z3="5.30897"
                           zFract="0.24624048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34349"
                           xFract="0.13615422"
                           y3="2.85345"
                           yFract="0.63620371"
                           z3="5.54666"
                           zFract="0.249995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6363"
                           xFract="0.63513679"
                           y3="0.61106"
                           yFract="0.13624162"
                           z3="5.5484"
                           zFract="0.25009166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92766"
                           xFract="0.63620807"
                           y3="2.84932"
                           yFract="0.63528289"
                           z3="5.70648"
                           zFract="0.25008069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21042"
                           xFract="0.28517434"
                           y3="1.28004"
                           yFract="0.28539705"
                           z3="7.59289"
                           zFract="0.34948565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49498"
                           xFract="0.28482547"
                           y3="3.51925"
                           yFract="0.78465013"
                           z3="7.74907"
                           zFract="0.34940313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79009"
                           xFract="0.7841161"
                           y3="1.27809"
                           yFract="0.28496228"
                           z3="7.75002"
                           zFract="0.34945386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07223"
                           xFract="0.78352261"
                           y3="3.51529"
                           yFract="0.78376721"
                           z3="8.0725"
                           zFract="0.35722265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68382"
                           xFract="0.34634523"
                           y3="1.55332"
                           yFract="0.34632741"
                           z3="11.59728"
                           zFract="0.53646859"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34434"
                           xFract="0.94775108"
                           y3="4.25098"
                           yFract="0.94779627"
                           z3="8.92668"
                           zFract="0.39259752"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12658"
                           xFract="0.43768803"
                           y3="-0.23913"
                           yFract="-0.0533163"
                           z3="8.44617"
                           zFract="0.39249656"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02587"
                           xFract="0.94705617"
                           y3="1.96214"
                           yFract="0.4374777"
                           z3="8.76274"
                           zFract="0.39249489"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.69845"
                           xFract="0.47534781"
                           y3="2.15798"
                           yFract="0.48114209"
                           z3="11.10959"
                           zFract="0.50953663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05901"
                           xFract="0.13655409"
                           y3="0.61392"
                           yFract="0.13687928"
                           z3="5.30865"
                           zFract="0.24621957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34577"
                           xFract="0.13633846"
                           y3="2.85576"
                           yFract="0.63671875"
                           z3="5.54703"
                           zFract="0.25000201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63694"
                           xFract="0.63505062"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.54867"
                           zFract="0.25009939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9301"
                           xFract="0.63655652"
                           y3="2.85043"
                           yFract="0.63553038"
                           z3="5.70732"
                           zFract="0.25011141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21199"
                           xFract="0.28529017"
                           y3="1.28173"
                           yFract="0.28577385"
                           z3="7.5932"
                           zFract="0.34949292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49758"
                           xFract="0.28515487"
                           y3="3.52081"
                           yFract="0.78499795"
                           z3="7.74945"
                           zFract="0.34941094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7919"
                           xFract="0.78409174"
                           y3="1.28146"
                           yFract="0.28571365"
                           z3="7.7505"
                           zFract="0.34946564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07367"
                           xFract="0.78371327"
                           y3="3.51608"
                           yFract="0.78394335"
                           z3="8.07431"
                           zFract="0.35730252"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69389"
                           xFract="0.3471148"
                           y3="1.56392"
                           yFract="0.34869078"
                           z3="11.59148"
                           zFract="0.53614836"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34765"
                           xFract="0.94808447"
                           y3="4.25374"
                           yFract="0.94841164"
                           z3="8.92665"
                           zFract="0.39258194"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12933"
                           xFract="0.43795203"
                           y3="-0.23672"
                           yFract="-0.05277897"
                           z3="8.44764"
                           zFract="0.39255391"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02877"
                           xFract="0.94736805"
                           y3="1.96438"
                           yFract="0.43797713"
                           z3="8.76257"
                           zFract="0.39247477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71319"
                           xFract="0.47747891"
                           y3="2.16445"
                           yFract="0.48258464"
                           z3="11.1074"
                           zFract="0.50938004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05915"
                           xFract="0.13656783"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.30872"
                           zFract="0.24622227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34565"
                           xFract="0.13634857"
                           y3="2.85546"
                           yFract="0.63665186"
                           z3="5.54712"
                           zFract="0.2500071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63732"
                           xFract="0.63512075"
                           y3="0.61298"
                           yFract="0.1366697"
                           z3="5.54855"
                           zFract="0.25009259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92972"
                           xFract="0.6364564"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.70704"
                           zFract="0.2500989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21211"
                           xFract="0.28530448"
                           y3="1.28181"
                           yFract="0.28579168"
                           z3="7.59301"
                           zFract="0.34948348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49783"
                           xFract="0.28517877"
                           y3="3.52103"
                           yFract="0.785047"
                           z3="7.74937"
                           zFract="0.34940608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79237"
                           xFract="0.78419038"
                           y3="1.28139"
                           yFract="0.28569804"
                           z3="7.75038"
                           zFract="0.34945874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07384"
                           xFract="0.78372836"
                           y3="3.51624"
                           yFract="0.78397902"
                           z3="8.0742"
                           zFract="0.35729658"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69396"
                           xFract="0.3470939"
                           y3="1.56423"
                           yFract="0.3487599"
                           z3="11.59153"
                           zFract="0.53615"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34749"
                           xFract="0.9480602"
                           y3="4.25368"
                           yFract="0.94839826"
                           z3="8.92678"
                           zFract="0.39258864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12929"
                           xFract="0.43793541"
                           y3="-0.23664"
                           yFract="-0.05276113"
                           z3="8.44773"
                           zFract="0.39255813"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02863"
                           xFract="0.9473321"
                           y3="1.96446"
                           yFract="0.43799497"
                           z3="8.76273"
                           zFract="0.39248258"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71433"
                           xFract="0.477636"
                           y3="2.16502"
                           yFract="0.48271172"
                           z3="11.1071"
                           zFract="0.50936165"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05926"
                           xFract="0.1365791"
                           y3="0.61413"
                           yFract="0.1369261"
                           z3="5.30877"
                           zFract="0.24622416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34557"
                           xFract="0.13635865"
                           y3="2.85523"
                           yFract="0.63660058"
                           z3="5.54719"
                           zFract="0.25001102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6376"
                           xFract="0.63517155"
                           y3="0.61301"
                           yFract="0.13667639"
                           z3="5.54846"
                           zFract="0.25008748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92943"
                           xFract="0.63638034"
                           y3="2.85085"
                           yFract="0.63562402"
                           z3="5.70684"
                           zFract="0.25009001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2122"
                           xFract="0.28531522"
                           y3="1.28187"
                           yFract="0.28580506"
                           z3="7.59287"
                           zFract="0.34947652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49803"
                           xFract="0.28520078"
                           y3="3.52118"
                           yFract="0.78508044"
                           z3="7.74931"
                           zFract="0.34940243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79272"
                           xFract="0.7842636"
                           y3="1.28134"
                           yFract="0.28568689"
                           z3="7.75029"
                           zFract="0.34945357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07396"
                           xFract="0.78373712"
                           y3="3.51637"
                           yFract="0.78400801"
                           z3="8.07412"
                           zFract="0.35729224"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69402"
                           xFract="0.34707996"
                           y3="1.56446"
                           yFract="0.34881118"
                           z3="11.59157"
                           zFract="0.53615133"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34737"
                           xFract="0.94804144"
                           y3="4.25364"
                           yFract="0.94838934"
                           z3="8.92688"
                           zFract="0.39259376"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12926"
                           xFract="0.43792295"
                           y3="-0.23658"
                           yFract="-0.05274775"
                           z3="8.44779"
                           zFract="0.39256095"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02852"
                           xFract="0.94730417"
                           y3="1.96452"
                           yFract="0.43800835"
                           z3="8.76285"
                           zFract="0.39248846"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71518"
                           xFract="0.47775258"
                           y3="2.16545"
                           yFract="0.48280759"
                           z3="11.10688"
                           zFract="0.50934811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05936"
                           xFract="0.13658844"
                           y3="0.61422"
                           yFract="0.13694617"
                           z3="5.30882"
                           zFract="0.24622608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34544"
                           xFract="0.13636129"
                           y3="2.85498"
                           yFract="0.63654484"
                           z3="5.54725"
                           zFract="0.25001464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63791"
                           xFract="0.63523259"
                           y3="0.6130"
                           yFract="0.13667416"
                           z3="5.54836"
                           zFract="0.25008189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.63629655"
                           y3="2.85103"
                           yFract="0.63566415"
                           z3="5.70661"
                           zFract="0.25007981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2123"
                           xFract="0.285329"
                           y3="1.28192"
                           yFract="0.28581621"
                           z3="7.59272"
                           zFract="0.34946907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49819"
                           xFract="0.28521505"
                           y3="3.52133"
                           yFract="0.78511389"
                           z3="7.74924"
                           zFract="0.34939841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79307"
                           xFract="0.78434015"
                           y3="1.28126"
                           yFract="0.28566906"
                           z3="7.75018"
                           zFract="0.34944751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07407"
                           xFract="0.78374617"
                           y3="3.51648"
                           yFract="0.78403253"
                           z3="8.0740"
                           zFract="0.35728608"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6944"
                           xFract="0.34711122"
                           y3="1.56484"
                           yFract="0.3488959"
                           z3="11.5915"
                           zFract="0.5361463"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3472"
                           xFract="0.94801746"
                           y3="4.25356"
                           yFract="0.9483715"
                           z3="8.92698"
                           zFract="0.3925991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1292"
                           xFract="0.4379069"
                           y3="-0.23654"
                           yFract="-0.05273883"
                           z3="8.44783"
                           zFract="0.39256294"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02837"
                           xFract="0.94727073"
                           y3="1.96456"
                           yFract="0.43801727"
                           z3="8.76297"
                           zFract="0.39249448"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71554"
                           xFract="0.4778044"
                           y3="2.16561"
                           yFract="0.48284327"
                           z3="11.10686"
                           zFract="0.50934586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05966"
                           xFract="0.13661867"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.30896"
                           zFract="0.2462314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34505"
                           xFract="0.13637029"
                           y3="2.85422"
                           yFract="0.63637539"
                           z3="5.54745"
                           zFract="0.25002646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63884"
                           xFract="0.6354135"
                           y3="0.61299"
                           yFract="0.13667193"
                           z3="5.54807"
                           zFract="0.25006555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92811"
                           xFract="0.63604629"
                           y3="2.85156"
                           yFract="0.63578232"
                           z3="5.70592"
                           zFract="0.25004925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2126"
                           xFract="0.28537034"
                           y3="1.28207"
                           yFract="0.28584965"
                           z3="7.59229"
                           zFract="0.34944768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49868"
                           xFract="0.28526202"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="7.74902"
                           zFract="0.34938591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79411"
                           xFract="0.78456898"
                           y3="1.28101"
                           yFract="0.28561332"
                           z3="7.74987"
                           zFract="0.34943031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0744"
                           xFract="0.7837711"
                           y3="3.51683"
                           yFract="0.78411057"
                           z3="8.07366"
                           zFract="0.35726851"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69553"
                           xFract="0.34720418"
                           y3="1.56597"
                           yFract="0.34914785"
                           z3="11.59127"
                           zFract="0.53613031"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3467"
                           xFract="0.94794745"
                           y3="4.25332"
                           yFract="0.94831799"
                           z3="8.9273"
                           zFract="0.39261603"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12903"
                           xFract="0.43786182"
                           y3="-0.23643"
                           yFract="-0.05271431"
                           z3="8.44796"
                           zFract="0.39256938"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02791"
                           xFract="0.94716624"
                           y3="1.9647"
                           yFract="0.43804848"
                           z3="8.76336"
                           zFract="0.39251396"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71662"
                           xFract="0.47795989"
                           y3="2.16609"
                           yFract="0.48295029"
                           z3="11.10678"
                           zFract="0.50933817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13667996"
                           y3="0.61498"
                           yFract="0.13711562"
                           z3="5.30925"
                           zFract="0.24624246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34428"
                           xFract="0.13638913"
                           y3="2.85271"
                           yFract="0.63603872"
                           z3="5.54784"
                           zFract="0.2500496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6407"
                           xFract="0.63577642"
                           y3="0.61296"
                           yFract="0.13666524"
                           z3="5.54747"
                           zFract="0.25003194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92613"
                           xFract="0.63554689"
                           y3="2.85261"
                           yFract="0.63601643"
                           z3="5.70455"
                           zFract="0.24998862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21319"
                           xFract="0.28545108"
                           y3="1.28237"
                           yFract="0.28591654"
                           z3="7.59142"
                           zFract="0.34940446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49967"
                           xFract="0.28535791"
                           y3="3.52262"
                           yFract="0.78540151"
                           z3="7.74859"
                           zFract="0.34936134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79621"
                           xFract="0.78502939"
                           y3="1.28052"
                           yFract="0.28550407"
                           z3="7.74924"
                           zFract="0.34939536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07504"
                           xFract="0.78381709"
                           y3="3.51753"
                           yFract="0.78426664"
                           z3="8.07297"
                           zFract="0.35723297"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6978"
                           xFract="0.34739315"
                           y3="1.56822"
                           yFract="0.34964951"
                           z3="11.59081"
                           zFract="0.53609831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34571"
                           xFract="0.94780936"
                           y3="4.25284"
                           yFract="0.94821097"
                           z3="8.92792"
                           zFract="0.39264893"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12869"
                           xFract="0.43776943"
                           y3="-0.23619"
                           yFract="-0.0526608"
                           z3="8.44823"
                           zFract="0.39258269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0270"
                           xFract="0.94696033"
                           y3="1.96497"
                           yFract="0.43810868"
                           z3="8.76412"
                           zFract="0.39255197"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71878"
                           xFract="0.47827197"
                           y3="2.16704"
                           yFract="0.4831621"
                           z3="11.10663"
                           zFract="0.50932328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06021"
                           xFract="0.13667502"
                           y3="0.61492"
                           yFract="0.13710224"
                           z3="5.30922"
                           zFract="0.24624132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34436"
                           xFract="0.13638683"
                           y3="2.85287"
                           yFract="0.6360744"
                           z3="5.5478"
                           zFract="0.25004721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64051"
                           xFract="0.63573969"
                           y3="0.61296"
                           yFract="0.13666524"
                           z3="5.54753"
                           zFract="0.25003532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92634"
                           xFract="0.6355997"
                           y3="2.8525"
                           yFract="0.6359919"
                           z3="5.70469"
                           zFract="0.24999479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21313"
                           xFract="0.28544282"
                           y3="1.28234"
                           yFract="0.28590985"
                           z3="7.59151"
                           zFract="0.34940892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49956"
                           xFract="0.28534664"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.74864"
                           zFract="0.34936417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79599"
                           xFract="0.7849813"
                           y3="1.28057"
                           yFract="0.28551521"
                           z3="7.7493"
                           zFract="0.34939874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07497"
                           xFract="0.78381133"
                           y3="3.51746"
                           yFract="0.78425103"
                           z3="8.07305"
                           zFract="0.35723706"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69756"
                           xFract="0.34737229"
                           y3="1.56799"
                           yFract="0.34959823"
                           z3="11.59086"
                           zFract="0.53610174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34581"
                           xFract="0.94782314"
                           y3="4.25289"
                           yFract="0.94822212"
                           z3="8.92786"
                           zFract="0.39264572"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12873"
                           xFract="0.4377805"
                           y3="-0.23622"
                           yFract="-0.05266749"
                           z3="8.4482"
                           zFract="0.39258121"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0271"
                           xFract="0.94698299"
                           y3="1.96494"
                           yFract="0.43810199"
                           z3="8.76404"
                           zFract="0.39254796"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71855"
                           xFract="0.47823861"
                           y3="2.16694"
                           yFract="0.4831398"
                           z3="11.10664"
                           zFract="0.50932458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06024"
                           xFract="0.13667971"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.3091"
                           zFract="0.24623555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34418"
                           xFract="0.13635203"
                           y3="2.85287"
                           yFract="0.6360744"
                           z3="5.54776"
                           zFract="0.25004584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64065"
                           xFract="0.63578231"
                           y3="0.61282"
                           yFract="0.13663403"
                           z3="5.5475"
                           zFract="0.25003374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92629"
                           xFract="0.63558337"
                           y3="2.85256"
                           yFract="0.63600528"
                           z3="5.70463"
                           zFract="0.24999201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21326"
                           xFract="0.28546351"
                           y3="1.28238"
                           yFract="0.28591877"
                           z3="7.5917"
                           zFract="0.34941744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49947"
                           xFract="0.28533923"
                           y3="3.52244"
                           yFract="0.78536137"
                           z3="7.74859"
                           zFract="0.34936222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79601"
                           xFract="0.78497851"
                           y3="1.28063"
                           yFract="0.28552859"
                           z3="7.74917"
                           zFract="0.34939245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07485"
                           xFract="0.78380146"
                           y3="3.51734"
                           yFract="0.78422428"
                           z3="8.07293"
                           zFract="0.35723194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6979"
                           xFract="0.3474047"
                           y3="1.56829"
                           yFract="0.34966511"
                           z3="11.59089"
                           zFract="0.53610168"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34577"
                           xFract="0.94782429"
                           y3="4.25281"
                           yFract="0.94820428"
                           z3="8.9279"
                           zFract="0.39264786"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12877"
                           xFract="0.43778601"
                           y3="-0.2362"
                           yFract="-0.05266303"
                           z3="8.44812"
                           zFract="0.39257729"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02707"
                           xFract="0.94696609"
                           y3="1.96504"
                           yFract="0.43812429"
                           z3="8.76402"
                           zFract="0.39254694"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.71881"
                           xFract="0.47827666"
                           y3="2.16705"
                           yFract="0.48316433"
                           z3="11.10662"
                           zFract="0.5093227"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -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">-37.35730586</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-37.32491116</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-37.34650762</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2415</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1425427E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06024"
                        xFract="0.13667971"
                        y3="0.61493"
                        yFract="0.13710447"
                        z3="5.3091"
                        zFract="0.24623555"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34418"
                        xFract="0.13635203"
                        y3="2.85287"
                        yFract="0.6360744"
                        z3="5.54776"
                        zFract="0.25004584"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64065"
                        xFract="0.63578231"
                        y3="0.61282"
                        yFract="0.13663403"
                        z3="5.5475"
                        zFract="0.25003374"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92629"
                        xFract="0.63558337"
                        y3="2.85256"
                        yFract="0.63600528"
                        z3="5.70463"
                        zFract="0.24999201"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21326"
                        xFract="0.28546351"
                        y3="1.28238"
                        yFract="0.28591877"
                        z3="7.5917"
                        zFract="0.34941744"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49947"
                        xFract="0.28533923"
                        y3="3.52244"
                        yFract="0.78536137"
                        z3="7.74859"
                        zFract="0.34936222"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79601"
                        xFract="0.78497851"
                        y3="1.28063"
                        yFract="0.28552859"
                        z3="7.74917"
                        zFract="0.34939245"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.07485"
                        xFract="0.78380146"
                        y3="3.51734"
                        yFract="0.78422428"
                        z3="8.07293"
                        zFract="0.35723194"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="2.6979"
                        xFract="0.3474047"
                        y3="1.56829"
                        yFract="0.34966511"
                        z3="11.59089"
                        zFract="0.53610168"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.34577"
                        xFract="0.94782429"
                        y3="4.25281"
                        yFract="0.94820428"
                        z3="8.9279"
                        zFract="0.39264786"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12877"
                        xFract="0.43778601"
                        y3="-0.2362"
                        yFract="-0.05266303"
                        z3="8.44812"
                        zFract="0.39257729"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.02707"
                        xFract="0.94696609"
                        y3="1.96504"
                        yFract="0.43812429"
                        z3="8.76402"
                        zFract="0.39254694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.71881"
                        xFract="0.47827666"
                        y3="2.16705"
                        yFract="0.48316433"
                        z3="11.10662"
                        zFract="0.5093227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
