<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-26T14:45:39.000</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="1.05969967"
                        xFract="0.13648511"
                        y3="0.61574163"
                        yFract="0.13728543"
                        z3="5.39905777"
                        zFract="0.25047723"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36732786"
                        xFract="0.14110773"
                        y3="2.85034399"
                        yFract="0.6355112"
                        z3="5.51884522"
                        zFract="0.24861995"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64925122"
                        xFract="0.63480086"
                        y3="0.63662928"
                        yFract="0.14194253"
                        z3="5.51902142"
                        zFract="0.2486264"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92095572"
                        xFract="0.63481187"
                        y3="2.85022106"
                        yFract="0.63548379"
                        z3="5.67535917"
                        zFract="0.2486312"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22965369"
                        xFract="0.28737042"
                        y3="1.29374717"
                        yFract="0.28845319"
                        z3="7.68056922"
                        zFract="0.3535413"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50686037"
                        xFract="0.28723278"
                        y3="3.51825519"
                        yFract="0.78442833"
                        z3="7.83843823"
                        zFract="0.35358419"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79436353"
                        xFract="0.78327388"
                        y3="1.29311235"
                        yFract="0.28831165"
                        z3="7.84183809"
                        zFract="0.35374562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10462937"
                        xFract="0.78740317"
                        y3="3.53674806"
                        yFract="0.78855149"
                        z3="7.81982552"
                        zFract="0.34517983"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39134999"
                        xFract="0.43711127"
                        y3="1.96768296"
                        yFract="0.43871356"
                        z3="9.78259948"
                        zFract="0.44817353"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05549415"
                        xFract="0.9418513"
                        y3="2.06057204"
                        yFract="0.45942406"
                        z3="8.65040693"
                        zFract="0.38694856"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.49724507"
                        xFract="0.5933477"
                        y3="4.22672551"
                        yFract="0.9423885"
                        z3="10.0048185"
                        zFract="0.44880163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.79943194"
                        xFract="0.45826884"
                        y3="4.2282679"
                        yFract="0.94273239"
                        z3="9.94991787"
                        zFract="0.44822406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 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="1.05969968"
                        xFract="0.13648511"
                        y3="0.61574162"
                        yFract="0.13728543"
                        z3="5.39905784"
                        zFract="0.25047723"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36732788"
                        xFract="0.14110773"
                        y3="2.850344"
                        yFract="0.6355112"
                        z3="5.51884529"
                        zFract="0.24861995"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6492512"
                        xFract="0.63480086"
                        y3="0.63662929"
                        yFract="0.14194253"
                        z3="5.51902148"
                        zFract="0.2486264"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92095574"
                        xFract="0.63481188"
                        y3="2.85022104"
                        yFract="0.63548379"
                        z3="5.67535919"
                        zFract="0.2486312"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22965371"
                        xFract="0.28737042"
                        y3="1.29374718"
                        yFract="0.28845319"
                        z3="7.68056931"
                        zFract="0.3535413"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50686037"
                        xFract="0.28723278"
                        y3="3.51825518"
                        yFract="0.78442833"
                        z3="7.83843816"
                        zFract="0.35358419"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79436353"
                        xFract="0.78327388"
                        y3="1.29311235"
                        yFract="0.28831165"
                        z3="7.84183817"
                        zFract="0.35374562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10462936"
                        xFract="0.78740317"
                        y3="3.53674806"
                        yFract="0.78855149"
                        z3="7.81982559"
                        zFract="0.34517983"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39134998"
                        xFract="0.43711127"
                        y3="1.96768298"
                        yFract="0.43871356"
                        z3="9.78259953"
                        zFract="0.44817353"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05549413"
                        xFract="0.9418513"
                        y3="2.06057202"
                        yFract="0.45942406"
                        z3="8.65040684"
                        zFract="0.38694856"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.49724506"
                        xFract="0.5933477"
                        y3="4.22672552"
                        yFract="0.9423885"
                        z3="10.00481848"
                        zFract="0.44880163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.79943192"
                        xFract="0.45826884"
                        y3="4.22826789"
                        yFract="0.94273239"
                        z3="9.94991776"
                        zFract="0.44822406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 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">186.0000</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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0597"
                           xFract="0.13648535"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.39906"
                           zFract="0.25047734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36733"
                           xFract="0.14110859"
                           y3="2.85034"
                           yFract="0.63551031"
                           z3="5.51885"
                           zFract="0.24862018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64925"
                           xFract="0.63480054"
                           y3="0.63663"
                           yFract="0.14194269"
                           z3="5.51902"
                           zFract="0.24862634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92096"
                           xFract="0.63481281"
                           y3="2.85022"
                           yFract="0.63548355"
                           z3="5.67536"
                           zFract="0.24863123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22965"
                           xFract="0.28736939"
                           y3="1.29375"
                           yFract="0.28845382"
                           z3="7.68057"
                           zFract="0.35354134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50686"
                           xFract="0.28723217"
                           y3="3.51826"
                           yFract="0.7844294"
                           z3="7.83844"
                           zFract="0.35358427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79436"
                           xFract="0.78327346"
                           y3="1.29311"
                           yFract="0.28831113"
                           z3="7.84184"
                           zFract="0.35374572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10463"
                           xFract="0.78740308"
                           y3="3.53675"
                           yFract="0.78855192"
                           z3="7.81983"
                           zFract="0.34518004"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39135"
                           xFract="0.4371116"
                           y3="1.96768"
                           yFract="0.4387129"
                           z3="9.7826"
                           zFract="0.44817356"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05549"
                           xFract="0.94185072"
                           y3="2.06057"
                           yFract="0.45942361"
                           z3="8.65041"
                           zFract="0.38694872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.49725"
                           xFract="0.59334815"
                           y3="4.22673"
                           yFract="0.9423895"
                           z3="10.00482"
                           zFract="0.44880168"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79943"
                           xFract="0.45826823"
                           y3="4.22827"
                           yFract="0.94273286"
                           z3="9.94992"
                           zFract="0.44822416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0596"
                           xFract="0.13660929"
                           y3="0.61445"
                           yFract="0.13699745"
                           z3="5.40218"
                           zFract="0.25062689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36758"
                           xFract="0.14104808"
                           y3="2.85132"
                           yFract="0.63572881"
                           z3="5.51919"
                           zFract="0.24863385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63487631"
                           y3="0.63553"
                           yFract="0.14169744"
                           z3="5.5223"
                           zFract="0.24878352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92064"
                           xFract="0.634641"
                           y3="2.85121"
                           yFract="0.63570428"
                           z3="5.67558"
                           zFract="0.24864087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2296"
                           xFract="0.28744636"
                           y3="1.29297"
                           yFract="0.28827991"
                           z3="7.67701"
                           zFract="0.35337494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50594"
                           xFract="0.28692215"
                           y3="3.51945"
                           yFract="0.78469472"
                           z3="7.83532"
                           zFract="0.35343783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79416"
                           xFract="0.78345914"
                           y3="1.29109"
                           yFract="0.28786075"
                           z3="7.83995"
                           zFract="0.35366056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10502"
                           xFract="0.78721193"
                           y3="3.53915"
                           yFract="0.78908703"
                           z3="7.81779"
                           zFract="0.34507872"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39412"
                           xFract="0.43658759"
                           y3="1.97722"
                           yFract="0.44083993"
                           z3="9.7801"
                           zFract="0.44803176"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05564"
                           xFract="0.94193414"
                           y3="2.06008"
                           yFract="0.45931436"
                           z3="8.65079"
                           zFract="0.38696702"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.51036"
                           xFract="0.5963947"
                           y3="4.22212"
                           yFract="0.94136166"
                           z3="10.00841"
                           zFract="0.44894082"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78462"
                           xFract="0.45595479"
                           y3="4.22332"
                           yFract="0.94162921"
                           z3="9.95111"
                           zFract="0.44833127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05948"
                           xFract="0.13675269"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.40583"
                           zFract="0.25080183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36787"
                           xFract="0.14097753"
                           y3="2.85246"
                           yFract="0.63598298"
                           z3="5.5196"
                           zFract="0.24865044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.63496241"
                           y3="0.63425"
                           yFract="0.14141205"
                           z3="5.52613"
                           zFract="0.24896707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92027"
                           xFract="0.63444174"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.67585"
                           zFract="0.24865275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22954"
                           xFract="0.28753582"
                           y3="1.29206"
                           yFract="0.28807702"
                           z3="7.67285"
                           zFract="0.35318049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50487"
                           xFract="0.28655869"
                           y3="3.52086"
                           yFract="0.7850091"
                           z3="7.83168"
                           zFract="0.35326694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79392"
                           xFract="0.78367596"
                           y3="1.28872"
                           yFract="0.28733233"
                           z3="7.83773"
                           zFract="0.35356054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10548"
                           xFract="0.78698877"
                           y3="3.54196"
                           yFract="0.78971354"
                           z3="7.8154"
                           zFract="0.34496001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39737"
                           xFract="0.43597534"
                           y3="1.98839"
                           yFract="0.44333039"
                           z3="9.77717"
                           zFract="0.44786558"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05581"
                           xFract="0.94203032"
                           y3="2.05951"
                           yFract="0.45918727"
                           z3="8.65123"
                           zFract="0.38698823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.52572"
                           xFract="0.59996286"
                           y3="4.21673"
                           yFract="0.94015991"
                           z3="10.01262"
                           zFract="0.449104"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76729"
                           xFract="0.45324855"
                           y3="4.21752"
                           yFract="0.94033604"
                           z3="9.9525"
                           zFract="0.4484565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05927"
                           xFract="0.13694199"
                           y3="0.61088"
                           yFract="0.13620148"
                           z3="5.41098"
                           zFract="0.25104872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36829"
                           xFract="0.14089103"
                           y3="2.85397"
                           yFract="0.63631965"
                           z3="5.51997"
                           zFract="0.24866415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.63506471"
                           y3="0.63265"
                           yFract="0.14105531"
                           z3="5.53134"
                           zFract="0.24921652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91977"
                           xFract="0.63417626"
                           y3="2.85388"
                           yFract="0.63629959"
                           z3="5.67608"
                           zFract="0.2486625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2292"
                           xFract="0.28759892"
                           y3="1.2909"
                           yFract="0.28781839"
                           z3="7.66698"
                           zFract="0.35290664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50339"
                           xFract="0.28605932"
                           y3="3.52278"
                           yFract="0.78543718"
                           z3="7.82627"
                           zFract="0.35301292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79383"
                           xFract="0.78399174"
                           y3="1.28572"
                           yFract="0.28666346"
                           z3="7.83462"
                           zFract="0.35341918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10592"
                           xFract="0.78667735"
                           y3="3.54553"
                           yFract="0.79050951"
                           z3="7.81258"
                           zFract="0.34481982"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40171"
                           xFract="0.43500741"
                           y3="2.00466"
                           yFract="0.44695794"
                           z3="9.77247"
                           zFract="0.44760428"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05615"
                           xFract="0.94219267"
                           y3="2.05864"
                           yFract="0.45899329"
                           z3="8.65145"
                           zFract="0.38699907"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.52353"
                           xFract="0.60039687"
                           y3="4.20901"
                           yFract="0.93843866"
                           z3="10.01688"
                           zFract="0.44932407"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76708"
                           xFract="0.45415532"
                           y3="4.20899"
                           yFract="0.9384342"
                           z3="9.95656"
                           zFract="0.44866278"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05863"
                           xFract="0.13750684"
                           y3="0.60468"
                           yFract="0.13481914"
                           z3="5.42645"
                           zFract="0.25179032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36953"
                           xFract="0.14062986"
                           y3="2.85848"
                           yFract="0.6373252"
                           z3="5.52109"
                           zFract="0.24870585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64715"
                           xFract="0.63536968"
                           y3="0.62785"
                           yFract="0.13998511"
                           z3="5.54697"
                           zFract="0.24996489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91826"
                           xFract="0.63338012"
                           y3="2.85842"
                           yFract="0.63731182"
                           z3="5.67677"
                           zFract="0.24869181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2282"
                           xFract="0.2877932"
                           y3="1.28741"
                           yFract="0.28704026"
                           z3="7.64939"
                           zFract="0.35208599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49894"
                           xFract="0.28455818"
                           y3="3.52855"
                           yFract="0.78672366"
                           z3="7.81005"
                           zFract="0.35225136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79354"
                           xFract="0.78493635"
                           y3="1.27671"
                           yFract="0.28465459"
                           z3="7.82529"
                           zFract="0.35299515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10723"
                           xFract="0.78574335"
                           y3="3.55622"
                           yFract="0.79289294"
                           z3="7.80413"
                           zFract="0.34439977"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41475"
                           xFract="0.43210747"
                           y3="2.05347"
                           yFract="0.45784059"
                           z3="9.75838"
                           zFract="0.4468208"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05716"
                           xFract="0.94267559"
                           y3="2.05605"
                           yFract="0.45841583"
                           z3="8.65212"
                           zFract="0.38703208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.51694"
                           xFract="0.60169392"
                           y3="4.18586"
                           yFract="0.93327715"
                           z3="10.02966"
                           zFract="0.44998432"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76647"
                           xFract="0.45687836"
                           y3="4.18341"
                           yFract="0.9327309"
                           z3="9.96872"
                           zFract="0.4492806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05735"
                           xFract="0.13863544"
                           y3="0.59229"
                           yFract="0.13205667"
                           z3="5.4574"
                           zFract="0.25327399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3720"
                           xFract="0.14010561"
                           y3="2.8675"
                           yFract="0.63933629"
                           z3="5.52334"
                           zFract="0.24878974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64479"
                           xFract="0.6359774"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.57822"
                           zFract="0.25146112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91525"
                           xFract="0.63178864"
                           y3="2.86751"
                           yFract="0.63933852"
                           z3="5.67817"
                           zFract="0.24875132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22619"
                           xFract="0.28818093"
                           y3="1.28042"
                           yFract="0.28548177"
                           z3="7.6142"
                           zFract="0.35044427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49004"
                           xFract="0.281557"
                           y3="3.54008"
                           yFract="0.78929438"
                           z3="7.7776"
                           zFract="0.35072778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79297"
                           xFract="0.78682527"
                           y3="1.25871"
                           yFract="0.28064132"
                           z3="7.80663"
                           zFract="0.35214705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10986"
                           xFract="0.7838773"
                           y3="3.5776"
                           yFract="0.79765982"
                           z3="7.78722"
                           zFract="0.34355917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44081"
                           xFract="0.42630373"
                           y3="2.15109"
                           yFract="0.4796059"
                           z3="9.73021"
                           zFract="0.44525436"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05918"
                           xFract="0.94364252"
                           y3="2.05086"
                           yFract="0.45725867"
                           z3="8.65344"
                           zFract="0.38709715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.50376"
                           xFract="0.60428802"
                           y3="4.13956"
                           yFract="0.92295412"
                           z3="10.05522"
                           zFract="0.45130482"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76525"
                           xFract="0.46232444"
                           y3="4.13225"
                           yFract="0.92132429"
                           z3="9.99305"
                           zFract="0.45051672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05676"
                           xFract="0.13829037"
                           y3="0.59437"
                           yFract="0.13252042"
                           z3="5.45449"
                           zFract="0.25313501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37155"
                           xFract="0.14019964"
                           y3="2.86587"
                           yFract="0.63897287"
                           z3="5.5183"
                           zFract="0.24855613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64556"
                           xFract="0.63564314"
                           y3="0.62262"
                           yFract="0.13881903"
                           z3="5.57312"
                           zFract="0.25121117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91577"
                           xFract="0.63216238"
                           y3="2.86505"
                           yFract="0.63879004"
                           z3="5.6750"
                           zFract="0.24860446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22198"
                           xFract="0.28678838"
                           y3="1.28563"
                           yFract="0.28664339"
                           z3="7.6126"
                           zFract="0.35037228"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48968"
                           xFract="0.28171064"
                           y3="3.53807"
                           yFract="0.78884623"
                           z3="7.77108"
                           zFract="0.35042476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79607"
                           xFract="0.78661606"
                           y3="1.26599"
                           yFract="0.28226447"
                           z3="7.80829"
                           zFract="0.35220421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10715"
                           xFract="0.78441735"
                           y3="3.56802"
                           yFract="0.79552387"
                           z3="7.79256"
                           zFract="0.34383477"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43647"
                           xFract="0.42387094"
                           y3="2.16544"
                           yFract="0.48280537"
                           z3="9.71576"
                           zFract="0.44456161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0613"
                           xFract="0.94424896"
                           y3="2.04909"
                           yFract="0.45686403"
                           z3="8.64608"
                           zFract="0.38674697"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.50056"
                           xFract="0.60443237"
                           y3="4.13269"
                           yFract="0.92142239"
                           z3="10.0657"
                           zFract="0.45181965"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77546"
                           xFract="0.46530788"
                           y3="4.12316"
                           yFract="0.91929759"
                           z3="10.0044"
                           zFract="0.45103758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05592"
                           xFract="0.13779256"
                           y3="0.59739"
                           yFract="0.13319376"
                           z3="5.45028"
                           zFract="0.25293389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3709"
                           xFract="0.14033608"
                           y3="2.86351"
                           yFract="0.63844669"
                           z3="5.51101"
                           zFract="0.24821823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64668"
                           xFract="0.63516109"
                           y3="0.62891"
                           yFract="0.14022144"
                           z3="5.56575"
                           zFract="0.25084994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91651"
                           xFract="0.63269972"
                           y3="2.8615"
                           yFract="0.63799854"
                           z3="5.67041"
                           zFract="0.24839184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2159"
                           xFract="0.28477665"
                           y3="1.29316"
                           yFract="0.28832227"
                           z3="7.61027"
                           zFract="0.35026739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48917"
                           xFract="0.28193523"
                           y3="3.53516"
                           yFract="0.78819742"
                           z3="7.76163"
                           zFract="0.34998553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80057"
                           xFract="0.78631433"
                           y3="1.27654"
                           yFract="0.28461669"
                           z3="7.8107"
                           zFract="0.35228724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10322"
                           xFract="0.78519689"
                           y3="3.55416"
                           yFract="0.79243365"
                           z3="7.80028"
                           zFract="0.34423325"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43019"
                           xFract="0.42035118"
                           y3="2.1862"
                           yFract="0.487434"
                           z3="9.69486"
                           zFract="0.44355963"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06436"
                           xFract="0.94512376"
                           y3="2.04654"
                           yFract="0.45629548"
                           z3="8.63542"
                           zFract="0.38623978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.49593"
                           xFract="0.60464232"
                           y3="4.12274"
                           yFract="0.91920395"
                           z3="10.08085"
                           zFract="0.45256395"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79021"
                           xFract="0.46962218"
                           y3="4.10999"
                           yFract="0.91636121"
                           z3="10.02083"
                           zFract="0.45179169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05567"
                           xFract="0.13763317"
                           y3="0.59839"
                           yFract="0.13341672"
                           z3="5.44842"
                           zFract="0.25284525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37051"
                           xFract="0.14033287"
                           y3="2.86286"
                           yFract="0.63830176"
                           z3="5.50866"
                           zFract="0.24810964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64701"
                           xFract="0.63503497"
                           y3="0.63062"
                           yFract="0.1406027"
                           z3="5.56349"
                           zFract="0.25073958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91687"
                           xFract="0.63288038"
                           y3="2.8605"
                           yFract="0.63777558"
                           z3="5.66892"
                           zFract="0.24832222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21468"
                           xFract="0.28433865"
                           y3="1.29498"
                           yFract="0.28872806"
                           z3="7.60951"
                           zFract="0.35023203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48909"
                           xFract="0.28197752"
                           y3="3.53464"
                           yFract="0.78808148"
                           z3="7.75844"
                           zFract="0.34983622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8014"
                           xFract="0.78614827"
                           y3="1.27948"
                           yFract="0.28527219"
                           z3="7.8112"
                           zFract="0.35230351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10201"
                           xFract="0.78535723"
                           y3="3.55061"
                           yFract="0.79164214"
                           z3="7.80225"
                           zFract="0.34433556"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42729"
                           xFract="0.41921078"
                           y3="2.19142"
                           yFract="0.48859785"
                           z3="9.6886"
                           zFract="0.44326412"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06521"
                           xFract="0.94537694"
                           y3="2.04574"
                           yFract="0.45611712"
                           z3="8.6325"
                           zFract="0.38610099"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.50042"
                           xFract="0.60579025"
                           y3="4.12022"
                           yFract="0.91864209"
                           z3="10.08638"
                           zFract="0.45281594"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78978"
                           xFract="0.46995442"
                           y3="4.10625"
                           yFract="0.91552734"
                           z3="10.02584"
                           zFract="0.45203539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05491"
                           xFract="0.13715305"
                           y3="0.60139"
                           yFract="0.1340856"
                           z3="5.44284"
                           zFract="0.25257933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36932"
                           xFract="0.14032161"
                           y3="2.86089"
                           yFract="0.63786253"
                           z3="5.50163"
                           zFract="0.2477849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64799"
                           xFract="0.63465357"
                           y3="0.63576"
                           yFract="0.14174872"
                           z3="5.55671"
                           zFract="0.25040849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91797"
                           xFract="0.63342623"
                           y3="2.8575"
                           yFract="0.6371067"
                           z3="5.66444"
                           zFract="0.24811282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21102"
                           xFract="0.283028"
                           y3="1.30041"
                           yFract="0.28993873"
                           z3="7.60725"
                           zFract="0.35012697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48884"
                           xFract="0.28210133"
                           y3="3.53309"
                           yFract="0.78773589"
                           z3="7.74886"
                           zFract="0.34938784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80389"
                           xFract="0.78564898"
                           y3="1.28831"
                           yFract="0.28724092"
                           z3="7.8127"
                           zFract="0.3523523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09839"
                           xFract="0.78584019"
                           y3="3.53996"
                           yFract="0.78926762"
                           z3="7.80817"
                           zFract="0.34464292"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41861"
                           xFract="0.41579234"
                           y3="2.20709"
                           yFract="0.49209163"
                           z3="9.66983"
                           zFract="0.442378"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06776"
                           xFract="0.94613647"
                           y3="2.04334"
                           yFract="0.45558201"
                           z3="8.62371"
                           zFract="0.3856832"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.51391"
                           xFract="0.609239"
                           y3="4.11265"
                           yFract="0.91695428"
                           z3="10.10297"
                           zFract="0.45357186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78849"
                           xFract="0.47095003"
                           y3="4.09504"
                           yFract="0.91302797"
                           z3="10.04086"
                           zFract="0.45276602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0534"
                           xFract="0.13619364"
                           y3="0.6074"
                           yFract="0.13542559"
                           z3="5.43167"
                           zFract="0.25204699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.14029907"
                           y3="2.85695"
                           yFract="0.63698407"
                           z3="5.48755"
                           zFract="0.24713448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64995"
                           xFract="0.63389189"
                           y3="0.64603"
                           yFract="0.14403851"
                           z3="5.54313"
                           zFract="0.24974539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92016"
                           xFract="0.6345171"
                           y3="2.85149"
                           yFract="0.63576671"
                           z3="5.65548"
                           zFract="0.24769408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2037"
                           xFract="0.28040447"
                           y3="1.31129"
                           yFract="0.29236453"
                           z3="7.60273"
                           zFract="0.3499168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48834"
                           xFract="0.28234785"
                           y3="3.5300"
                           yFract="0.78704695"
                           z3="7.72971"
                           zFract="0.34849152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80887"
                           xFract="0.78464929"
                           y3="1.30598"
                           yFract="0.29118062"
                           z3="7.81569"
                           zFract="0.3524494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09113"
                           xFract="0.78680336"
                           y3="3.51865"
                           yFract="0.78451636"
                           z3="7.82001"
                           zFract="0.34525771"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40124"
                           xFract="0.40895575"
                           y3="2.23841"
                           yFract="0.49907472"
                           z3="9.63227"
                           zFract="0.44060487"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07285"
                           xFract="0.94765251"
                           y3="2.03855"
                           yFract="0.45451404"
                           z3="8.60614"
                           zFract="0.38484809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.54089"
                           xFract="0.61613539"
                           y3="4.09752"
                           yFract="0.91358091"
                           z3="10.13614"
                           zFract="0.45508323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78591"
                           xFract="0.47294348"
                           y3="4.0726"
                           yFract="0.90802476"
                           z3="10.0709"
                           zFract="0.45422732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05438"
                           xFract="0.13681625"
                           y3="0.6035"
                           yFract="0.13455604"
                           z3="5.43892"
                           zFract="0.25239251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36848"
                           xFract="0.14031359"
                           y3="2.8595"
                           yFract="0.63755262"
                           z3="5.49668"
                           zFract="0.24755625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64868"
                           xFract="0.63438604"
                           y3="0.63937"
                           yFract="0.1425536"
                           z3="5.55194"
                           zFract="0.25017557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91874"
                           xFract="0.63380943"
                           y3="2.85539"
                           yFract="0.63663625"
                           z3="5.66129"
                           zFract="0.24796561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20845"
                           xFract="0.28210688"
                           y3="1.30423"
                           yFract="0.29079044"
                           z3="7.60566"
                           zFract="0.35005304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48866"
                           xFract="0.28218648"
                           y3="3.53201"
                           yFract="0.78749509"
                           z3="7.74214"
                           zFract="0.34907331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80564"
                           xFract="0.78529761"
                           y3="1.29452"
                           yFract="0.2886255"
                           z3="7.81375"
                           zFract="0.35238639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09584"
                           xFract="0.78617906"
                           y3="3.53247"
                           yFract="0.78759766"
                           z3="7.81233"
                           zFract="0.34485893"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41251"
                           xFract="0.41339135"
                           y3="2.21809"
                           yFract="0.49454418"
                           z3="9.65664"
                           zFract="0.44175533"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06955"
                           xFract="0.94666912"
                           y3="2.04166"
                           yFract="0.45520744"
                           z3="8.61754"
                           zFract="0.38538992"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.52339"
                           xFract="0.6116615"
                           y3="4.10734"
                           yFract="0.91577037"
                           z3="10.11462"
                           zFract="0.45410267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78759"
                           xFract="0.47165121"
                           y3="4.08716"
                           yFract="0.91127105"
                           z3="10.05141"
                           zFract="0.45327921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05427"
                           xFract="0.13674167"
                           y3="0.60398"
                           yFract="0.13466306"
                           z3="5.43681"
                           zFract="0.25229254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36766"
                           xFract="0.14013395"
                           y3="2.85969"
                           yFract="0.63759498"
                           z3="5.49511"
                           zFract="0.24748428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.6344071"
                           y3="0.63925"
                           yFract="0.14252684"
                           z3="5.55148"
                           zFract="0.25015396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91929"
                           xFract="0.63390688"
                           y3="2.85547"
                           yFract="0.63665409"
                           z3="5.66022"
                           zFract="0.24791343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20998"
                           xFract="0.28252596"
                           y3="1.30312"
                           yFract="0.29054295"
                           z3="7.60392"
                           zFract="0.34996844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4886"
                           xFract="0.28198718"
                           y3="3.5337"
                           yFract="0.7878719"
                           z3="7.73797"
                           zFract="0.34887405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80416"
                           xFract="0.78501371"
                           y3="1.2945"
                           yFract="0.28862104"
                           z3="7.81247"
                           zFract="0.35233034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.78588384"
                           y3="3.53384"
                           yFract="0.78790311"
                           z3="7.81165"
                           zFract="0.34482671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40818"
                           xFract="0.41237098"
                           y3="2.21974"
                           yFract="0.49491206"
                           z3="9.65331"
                           zFract="0.44160806"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06965"
                           xFract="0.9467773"
                           y3="2.04086"
                           yFract="0.45502907"
                           z3="8.61728"
                           zFract="0.38537871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.52653"
                           xFract="0.61241404"
                           y3="4.10603"
                           yFract="0.91547829"
                           z3="10.11994"
                           zFract="0.45434663"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79001"
                           xFract="0.47237673"
                           y3="4.08484"
                           yFract="0.91075378"
                           z3="10.05662"
                           zFract="0.45352175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05393"
                           xFract="0.1365149"
                           y3="0.60543"
                           yFract="0.13498635"
                           z3="5.43049"
                           zFract="0.25199312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3652"
                           xFract="0.13959839"
                           y3="2.86023"
                           yFract="0.63771538"
                           z3="5.49039"
                           zFract="0.24726793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64887"
                           xFract="0.63447386"
                           y3="0.63891"
                           yFract="0.14245104"
                           z3="5.55009"
                           zFract="0.25008856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92095"
                           xFract="0.63420226"
                           y3="2.8557"
                           yFract="0.63670537"
                           z3="5.65699"
                           zFract="0.24775597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21459"
                           xFract="0.28378704"
                           y3="1.29979"
                           yFract="0.2898005"
                           z3="7.59869"
                           zFract="0.3497141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48843"
                           xFract="0.28139123"
                           y3="3.53877"
                           yFract="0.7890023"
                           z3="7.72547"
                           zFract="0.3482767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79971"
                           xFract="0.78416006"
                           y3="1.29444"
                           yFract="0.28860766"
                           z3="7.80865"
                           zFract="0.35216317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0929"
                           xFract="0.78500427"
                           y3="3.53793"
                           yFract="0.78881501"
                           z3="7.80963"
                           zFract="0.34473099"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39518"
                           xFract="0.40930906"
                           y3="2.22468"
                           yFract="0.49601348"
                           z3="9.64334"
                           zFract="0.44116724"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06996"
                           xFract="0.94710378"
                           y3="2.03846"
                           yFract="0.45449397"
                           z3="8.61649"
                           zFract="0.38534458"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.53595"
                           xFract="0.61466945"
                           y3="4.10212"
                           yFract="0.91460652"
                           z3="10.13589"
                           zFract="0.45507802"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79729"
                           xFract="0.47455382"
                           y3="4.07791"
                           yFract="0.90920867"
                           z3="10.07225"
                           zFract="0.45424926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05326"
                           xFract="0.1360644"
                           y3="0.60832"
                           yFract="0.13563071"
                           z3="5.41784"
                           zFract="0.25139378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36027"
                           xFract="0.13852422"
                           y3="2.86132"
                           yFract="0.6379584"
                           z3="5.48095"
                           zFract="0.24683524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64915"
                           xFract="0.63460462"
                           y3="0.63822"
                           yFract="0.1422972"
                           z3="5.54733"
                           zFract="0.24995877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92426"
                           xFract="0.63479109"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.65054"
                           zFract="0.24744153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22379"
                           xFract="0.28630534"
                           y3="1.29313"
                           yFract="0.28831559"
                           z3="7.58823"
                           zFract="0.34920549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48808"
                           xFract="0.2801974"
                           y3="3.54891"
                           yFract="0.79126311"
                           z3="7.70048"
                           zFract="0.34708251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79081"
                           xFract="0.78245387"
                           y3="1.29431"
                           yFract="0.28857868"
                           z3="7.8010"
                           zFract="0.35182837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0885"
                           xFract="0.78324403"
                           y3="3.54612"
                           yFract="0.79064105"
                           z3="7.80557"
                           zFract="0.34453858"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3692"
                           xFract="0.40318685"
                           y3="2.23458"
                           yFract="0.49822078"
                           z3="9.62341"
                           zFract="0.44028598"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07057"
                           xFract="0.94775481"
                           y3="2.03366"
                           yFract="0.45342377"
                           z3="8.61492"
                           zFract="0.38527681"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.55478"
                           xFract="0.61917946"
                           y3="4.09429"
                           yFract="0.91286075"
                           z3="10.16781"
                           zFract="0.45654178"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.81185"
                           xFract="0.47891024"
                           y3="4.06403"
                           yFract="0.90611399"
                           z3="10.10351"
                           zFract="0.45570433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05192"
                           xFract="0.13516451"
                           y3="0.61409"
                           yFract="0.13691718"
                           z3="5.39255"
                           zFract="0.2501956"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35042"
                           xFract="0.13637892"
                           y3="2.86349"
                           yFract="0.63844223"
                           z3="5.46208"
                           zFract="0.24597033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64971"
                           xFract="0.63486615"
                           y3="0.63684"
                           yFract="0.14198951"
                           z3="5.54179"
                           zFract="0.24969825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93089"
                           xFract="0.63596957"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.63763"
                           zFract="0.24681215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2422"
                           xFract="0.29134388"
                           y3="1.27981"
                           yFract="0.28534577"
                           z3="7.56731"
                           zFract="0.34818825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48739"
                           xFract="0.27781277"
                           y3="3.56918"
                           yFract="0.7957825"
                           z3="7.65049"
                           zFract="0.34469364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77301"
                           xFract="0.77904148"
                           y3="1.29405"
                           yFract="0.28852071"
                           z3="7.7857"
                           zFract="0.35115878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0797"
                           xFract="0.77972464"
                           y3="3.56249"
                           yFract="0.7942909"
                           z3="7.79746"
                           zFract="0.34415425"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31722"
                           xFract="0.39093969"
                           y3="2.25437"
                           yFract="0.50263315"
                           z3="9.58353"
                           zFract="0.43852259"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0718"
                           xFract="0.94905769"
                           y3="2.02407"
                           yFract="0.45128558"
                           z3="8.61177"
                           zFract="0.38514076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.59244"
                           xFract="0.62819946"
                           y3="4.07863"
                           yFract="0.9093692"
                           z3="10.23163"
                           zFract="0.45946835"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.84096"
                           xFract="0.48761891"
                           y3="4.03629"
                           yFract="0.8999291"
                           z3="10.16603"
                           zFract="0.45861445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05196"
                           xFract="0.1350012"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.38657"
                           zFract="0.24991096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34897"
                           xFract="0.13600086"
                           y3="2.86437"
                           yFract="0.63863843"
                           z3="5.45999"
                           zFract="0.2458745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64952"
                           xFract="0.63496936"
                           y3="0.63558"
                           yFract="0.14170858"
                           z3="5.54031"
                           zFract="0.24963112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93118"
                           xFract="0.63588681"
                           y3="2.85834"
                           yFract="0.63729399"
                           z3="5.63542"
                           zFract="0.24670502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24133"
                           xFract="0.29127786"
                           y3="1.27889"
                           yFract="0.28514064"
                           z3="7.56255"
                           zFract="0.34796786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48669"
                           xFract="0.27711546"
                           y3="3.57424"
                           yFract="0.79691067"
                           z3="7.64029"
                           zFract="0.34420628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77294"
                           xFract="0.77891689"
                           y3="1.29505"
                           yFract="0.28874367"
                           z3="7.78157"
                           zFract="0.35096259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07879"
                           xFract="0.77946542"
                           y3="3.56324"
                           yFract="0.79445812"
                           z3="7.7945"
                           zFract="0.34401606"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30498"
                           xFract="0.38812909"
                           y3="2.25837"
                           yFract="0.50352499"
                           z3="9.57631"
                           zFract="0.43821081"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06964"
                           xFract="0.94895996"
                           y3="2.02119"
                           yFract="0.45064346"
                           z3="8.60818"
                           zFract="0.38498253"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.59033"
                           xFract="0.62828355"
                           y3="4.0742"
                           yFract="0.90838149"
                           z3="10.24776"
                           zFract="0.46024236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86183"
                           xFract="0.49233783"
                           y3="4.03013"
                           yFract="0.89855567"
                           z3="10.18395"
                           zFract="0.45940944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05198"
                           xFract="0.13492733"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.38389"
                           zFract="0.24978337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34831"
                           xFract="0.13582995"
                           y3="2.86476"
                           yFract="0.63872539"
                           z3="5.45905"
                           zFract="0.24583143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64943"
                           xFract="0.63501526"
                           y3="0.63501"
                           yFract="0.1415815"
                           z3="5.53965"
                           zFract="0.24960122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93131"
                           xFract="0.63584975"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.63443"
                           zFract="0.24665703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24094"
                           xFract="0.291248"
                           y3="1.27848"
                           yFract="0.28504923"
                           z3="7.5604"
                           zFract="0.3478683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48638"
                           xFract="0.27680342"
                           y3="3.57651"
                           yFract="0.79741679"
                           z3="7.63571"
                           zFract="0.34398744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77291"
                           xFract="0.77886111"
                           y3="1.2955"
                           yFract="0.288844"
                           z3="7.77971"
                           zFract="0.35087422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07838"
                           xFract="0.77934839"
                           y3="3.56358"
                           yFract="0.79453393"
                           z3="7.79317"
                           zFract="0.34395396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29948"
                           xFract="0.38686587"
                           y3="2.26017"
                           yFract="0.50392632"
                           z3="9.57306"
                           zFract="0.43807044"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06866"
                           xFract="0.94891488"
                           y3="2.01989"
                           yFract="0.45035361"
                           z3="8.60656"
                           zFract="0.38491115"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.58939"
                           xFract="0.62832283"
                           y3="4.07221"
                           yFract="0.9079378"
                           z3="10.25501"
                           zFract="0.46059023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87121"
                           xFract="0.4944589"
                           y3="4.02736"
                           yFract="0.89793807"
                           z3="10.1920"
                           zFract="0.45976656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05233"
                           xFract="0.13477176"
                           y3="0.61834"
                           yFract="0.13786476"
                           z3="5.37752"
                           zFract="0.24947866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3478"
                           xFract="0.1356103"
                           y3="2.86585"
                           yFract="0.63896841"
                           z3="5.45897"
                           zFract="0.24582731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64892"
                           xFract="0.6351188"
                           y3="0.63319"
                           yFract="0.14117571"
                           z3="5.53775"
                           zFract="0.24951614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93022"
                           xFract="0.63540801"
                           y3="2.86098"
                           yFract="0.6378826"
                           z3="5.63283"
                           zFract="0.24658127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23524"
                           xFract="0.28997832"
                           y3="1.27999"
                           yFract="0.2853859"
                           z3="7.55575"
                           zFract="0.34766298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48519"
                           xFract="0.27603026"
                           y3="3.5814"
                           yFract="0.79850706"
                           z3="7.62748"
                           zFract="0.34359467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77633"
                           xFract="0.77926463"
                           y3="1.29782"
                           yFract="0.28936127"
                           z3="7.77481"
                           zFract="0.35062945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0785"
                           xFract="0.77965924"
                           y3="3.56099"
                           yFract="0.79395646"
                           z3="7.78913"
                           zFract="0.34376746"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28679"
                           xFract="0.38394828"
                           y3="2.26435"
                           yFract="0.50485829"
                           z3="9.56711"
                           zFract="0.43781953"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06379"
                           xFract="0.94835986"
                           y3="2.01641"
                           yFract="0.44957771"
                           z3="8.59991"
                           zFract="0.38461747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.59943"
                           xFract="0.63073698"
                           y3="4.06795"
                           yFract="0.906988"
                           z3="10.27549"
                           zFract="0.461534"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88398"
                           xFract="0.49778289"
                           y3="4.01966"
                           yFract="0.89622128"
                           z3="10.21233"
                           zFract="0.46070112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0534"
                           xFract="0.13431114"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.35841"
                           zFract="0.2485645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34628"
                           xFract="0.13495548"
                           y3="2.8691"
                           yFract="0.63969303"
                           z3="5.4587"
                           zFract="0.24581354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64739"
                           xFract="0.63543052"
                           y3="0.62772"
                           yFract="0.13995612"
                           z3="5.53207"
                           zFract="0.24926189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92694"
                           xFract="0.63408197"
                           y3="2.86721"
                           yFract="0.63927164"
                           z3="5.62802"
                           zFract="0.24635354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21815"
                           xFract="0.28616899"
                           y3="1.28454"
                           yFract="0.28640036"
                           z3="7.54178"
                           zFract="0.34704602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48164"
                           xFract="0.27371244"
                           y3="3.59609"
                           yFract="0.80178234"
                           z3="7.60279"
                           zFract="0.34241625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7866"
                           xFract="0.78047491"
                           y3="1.3048"
                           yFract="0.29091752"
                           z3="7.76013"
                           zFract="0.349896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07885"
                           xFract="0.78058875"
                           y3="3.55323"
                           yFract="0.79222629"
                           z3="7.7770"
                           zFract="0.34320748"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24871"
                           xFract="0.37519359"
                           y3="2.27689"
                           yFract="0.5076542"
                           z3="9.54926"
                           zFract="0.43706685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04918"
                           xFract="0.94669704"
                           y3="2.00595"
                           yFract="0.44724556"
                           z3="8.57997"
                           zFract="0.38373693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.62954"
                           xFract="0.63797416"
                           y3="4.0552"
                           yFract="0.90414526"
                           z3="10.33691"
                           zFract="0.46436434"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92229"
                           xFract="0.50775376"
                           y3="3.99657"
                           yFract="0.89107315"
                           z3="10.2733"
                           zFract="0.46350385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05374"
                           xFract="0.13403813"
                           y3="0.6274"
                           yFract="0.13988477"
                           z3="5.35165"
                           zFract="0.2482397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34705"
                           xFract="0.13502882"
                           y3="2.86978"
                           yFract="0.63984464"
                           z3="5.45896"
                           zFract="0.24582244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.63536976"
                           y3="0.62677"
                           yFract="0.13974431"
                           z3="5.53029"
                           zFract="0.24918203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92442"
                           xFract="0.63337821"
                           y3="2.86916"
                           yFract="0.63970641"
                           z3="5.62639"
                           zFract="0.2462807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21255"
                           xFract="0.28480758"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.5372"
                           zFract="0.34684204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48033"
                           xFract="0.27317597"
                           y3="3.59864"
                           yFract="0.80235088"
                           z3="7.59899"
                           zFract="0.34223661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78698"
                           xFract="0.78029404"
                           y3="1.30709"
                           yFract="0.2914281"
                           z3="7.75253"
                           zFract="0.34953274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07901"
                           xFract="0.78092399"
                           y3="3.55049"
                           yFract="0.79161539"
                           z3="7.77227"
                           zFract="0.34298858"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23639"
                           xFract="0.37220094"
                           y3="2.28239"
                           yFract="0.50888048"
                           z3="9.54283"
                           zFract="0.43679004"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04146"
                           xFract="0.94553217"
                           y3="2.0030"
                           yFract="0.44658783"
                           z3="8.5727"
                           zFract="0.38342136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66124"
                           xFract="0.64452584"
                           y3="4.05139"
                           yFract="0.90329579"
                           z3="10.36426"
                           zFract="0.46556877"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91899"
                           xFract="0.50835523"
                           y3="3.98541"
                           yFract="0.88858492"
                           z3="10.29682"
                           zFract="0.46464097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0537"
                           xFract="0.13406704"
                           y3="0.62707"
                           yFract="0.1398112"
                           z3="5.35238"
                           zFract="0.24827478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34697"
                           xFract="0.13502224"
                           y3="2.8697"
                           yFract="0.63982681"
                           z3="5.45893"
                           zFract="0.24582139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64662"
                           xFract="0.63537606"
                           y3="0.62687"
                           yFract="0.13976661"
                           z3="5.53048"
                           zFract="0.24919056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92469"
                           xFract="0.63345374"
                           y3="2.86895"
                           yFract="0.63965959"
                           z3="5.62656"
                           zFract="0.24628828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21315"
                           xFract="0.28495357"
                           y3="1.28678"
                           yFract="0.28689979"
                           z3="7.53769"
                           zFract="0.34686386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48047"
                           xFract="0.27323302"
                           y3="3.59837"
                           yFract="0.80229069"
                           z3="7.59939"
                           zFract="0.34225551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78694"
                           xFract="0.78031407"
                           y3="1.30684"
                           yFract="0.29137236"
                           z3="7.75334"
                           zFract="0.34957147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0790"
                           xFract="0.78088985"
                           y3="3.55078"
                           yFract="0.79168004"
                           z3="7.77277"
                           zFract="0.3430117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2377"
                           xFract="0.37251972"
                           y3="2.2818"
                           yFract="0.50874893"
                           z3="9.54351"
                           zFract="0.43681931"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04228"
                           xFract="0.94565516"
                           y3="2.00332"
                           yFract="0.44665918"
                           z3="8.57347"
                           zFract="0.38345476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.65786"
                           xFract="0.64382685"
                           y3="4.0518"
                           yFract="0.9033872"
                           z3="10.36134"
                           zFract="0.46544016"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91934"
                           xFract="0.50829073"
                           y3="3.9866"
                           yFract="0.88885024"
                           z3="10.29431"
                           zFract="0.46451962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05373"
                           xFract="0.13383628"
                           y3="0.6292"
                           yFract="0.1402861"
                           z3="5.34971"
                           zFract="0.24814525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34844"
                           xFract="0.13531865"
                           y3="2.86959"
                           yFract="0.63980228"
                           z3="5.45904"
                           zFract="0.24582252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64589"
                           xFract="0.63516051"
                           y3="0.62754"
                           yFract="0.13991599"
                           z3="5.52995"
                           zFract="0.24916656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92238"
                           xFract="0.63294384"
                           y3="2.86952"
                           yFract="0.63978667"
                           z3="5.62579"
                           zFract="0.24625769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21186"
                           xFract="0.28454424"
                           y3="1.28822"
                           yFract="0.28722085"
                           z3="7.53614"
                           zFract="0.3467921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47991"
                           xFract="0.27327803"
                           y3="3.59699"
                           yFract="0.801983"
                           z3="7.6025"
                           zFract="0.34240607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78294"
                           xFract="0.77949633"
                           y3="1.30724"
                           yFract="0.29146154"
                           z3="7.74731"
                           zFract="0.34929803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07875"
                           xFract="0.78088927"
                           y3="3.55035"
                           yFract="0.79158417"
                           z3="7.77053"
                           zFract="0.34290752"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23354"
                           xFract="0.3713212"
                           y3="2.28535"
                           yFract="0.50954044"
                           z3="9.54056"
                           zFract="0.43668629"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03654"
                           xFract="0.94458988"
                           y3="2.00292"
                           yFract="0.44656999"
                           z3="8.57054"
                           zFract="0.38333384"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66718"
                           xFract="0.64598963"
                           y3="4.04855"
                           yFract="0.90266258"
                           z3="10.37684"
                           zFract="0.46614951"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92699"
                           xFract="0.51042718"
                           y3="3.98068"
                           yFract="0.88753032"
                           z3="10.30914"
                           zFract="0.46520667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0538"
                           xFract="0.13314124"
                           y3="0.63558"
                           yFract="0.14170858"
                           z3="5.34169"
                           zFract="0.24775625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35288"
                           xFract="0.13621591"
                           y3="2.86924"
                           yFract="0.63972424"
                           z3="5.45934"
                           zFract="0.24582443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6437"
                           xFract="0.634515"
                           y3="0.62954"
                           yFract="0.14036191"
                           z3="5.52834"
                           zFract="0.24909363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91544"
                           xFract="0.63141555"
                           y3="2.8712"
                           yFract="0.64016124"
                           z3="5.62346"
                           zFract="0.24616505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20797"
                           xFract="0.28331463"
                           y3="1.29252"
                           yFract="0.28817958"
                           z3="7.53148"
                           zFract="0.34657642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47826"
                           xFract="0.27341883"
                           y3="3.59285"
                           yFract="0.80105995"
                           z3="7.61182"
                           zFract="0.34285718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77095"
                           xFract="0.77704726"
                           y3="1.30842"
                           yFract="0.29172464"
                           z3="7.72922"
                           zFract="0.34847772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07802"
                           xFract="0.78088919"
                           y3="3.54908"
                           yFract="0.79130101"
                           z3="7.76379"
                           zFract="0.34259396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22105"
                           xFract="0.36772371"
                           y3="2.2960"
                           yFract="0.51191495"
                           z3="9.53172"
                           zFract="0.43628774"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01931"
                           xFract="0.94138876"
                           y3="2.00175"
                           yFract="0.44630913"
                           z3="8.56172"
                           zFract="0.38296966"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.69514"
                           xFract="0.65247908"
                           y3="4.03879"
                           yFract="0.9004865"
                           z3="10.42332"
                           zFract="0.46827665"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94994"
                           xFract="0.51683655"
                           y3="3.96292"
                           yFract="0.88357056"
                           z3="10.35364"
                           zFract="0.46726826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05394"
                           xFract="0.13175226"
                           y3="0.64833"
                           yFract="0.14455132"
                           z3="5.32567"
                           zFract="0.24697922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36175"
                           xFract="0.13800959"
                           y3="2.86853"
                           yFract="0.63956594"
                           z3="5.45995"
                           zFract="0.24582879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63932"
                           xFract="0.63322508"
                           y3="0.63353"
                           yFract="0.14125152"
                           z3="5.52512"
                           zFract="0.24894778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90158"
                           xFract="0.62836284"
                           y3="2.87456"
                           yFract="0.64091039"
                           z3="5.61882"
                           zFract="0.24598066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2002"
                           xFract="0.2808551"
                           y3="1.30114"
                           yFract="0.29010149"
                           z3="7.52217"
                           zFract="0.34614548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47494"
                           xFract="0.27369546"
                           y3="3.58458"
                           yFract="0.79921607"
                           z3="7.63046"
                           zFract="0.34375944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74697"
                           xFract="0.7721469"
                           y3="1.3108"
                           yFract="0.29225528"
                           z3="7.69304"
                           zFract="0.34683707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07655"
                           xFract="0.78088821"
                           y3="3.54653"
                           yFract="0.79073247"
                           z3="7.75031"
                           zFract="0.34196689"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19608"
                           xFract="0.36053066"
                           y3="2.3173"
                           yFract="0.51666399"
                           z3="9.51402"
                           zFract="0.43548967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98484"
                           xFract="0.9349857"
                           y3="1.9994"
                           yFract="0.44578517"
                           z3="8.54409"
                           zFract="0.3822418"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.75107"
                           xFract="0.66545769"
                           y3="4.01929"
                           yFract="0.89613879"
                           z3="10.5163"
                           zFract="0.4725318"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.99584"
                           xFract="0.52965528"
                           y3="3.9274"
                           yFract="0.87565104"
                           z3="10.44264"
                           zFract="0.47139145"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05376"
                           xFract="0.13160973"
                           y3="0.6493"
                           yFract="0.14476759"
                           z3="5.32475"
                           zFract="0.24693474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36256"
                           xFract="0.13813398"
                           y3="2.86882"
                           yFract="0.6396306"
                           z3="5.45991"
                           zFract="0.24582408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63866"
                           xFract="0.63307083"
                           y3="0.63377"
                           yFract="0.14130503"
                           z3="5.52438"
                           zFract="0.24891439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90026"
                           xFract="0.62803213"
                           y3="2.87524"
                           yFract="0.641062"
                           z3="5.61829"
                           zFract="0.24595835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19881"
                           xFract="0.28052529"
                           y3="1.30169"
                           yFract="0.29022412"
                           z3="7.52132"
                           zFract="0.3461085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47467"
                           xFract="0.27363993"
                           y3="3.58461"
                           yFract="0.79922276"
                           z3="7.63228"
                           zFract="0.34384598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74423"
                           xFract="0.77163384"
                           y3="1.31065"
                           yFract="0.29222184"
                           z3="7.68869"
                           zFract="0.34664012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07599"
                           xFract="0.78078883"
                           y3="3.54645"
                           yFract="0.79071463"
                           z3="7.74885"
                           zFract="0.3418998"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19338"
                           xFract="0.35975878"
                           y3="2.31955"
                           yFract="0.51716565"
                           z3="9.51321"
                           zFract="0.43545551"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98064"
                           xFract="0.93420038"
                           y3="1.99916"
                           yFract="0.44573166"
                           z3="8.54195"
                           zFract="0.38215342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.75385"
                           xFract="0.666325"
                           y3="4.01632"
                           yFract="0.8954766"
                           z3="10.52756"
                           zFract="0.47305964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.00577"
                           xFract="0.53201152"
                           y3="3.92347"
                           yFract="0.87477481"
                           z3="10.45421"
                           zFract="0.47191488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05323"
                           xFract="0.13118519"
                           y3="0.6522"
                           yFract="0.14541417"
                           z3="5.32202"
                           zFract="0.24680271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36501"
                           xFract="0.13851323"
                           y3="2.86967"
                           yFract="0.63982012"
                           z3="5.45979"
                           zFract="0.24580993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63669"
                           xFract="0.63261111"
                           y3="0.63448"
                           yFract="0.14146333"
                           z3="5.52217"
                           zFract="0.24881469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89629"
                           xFract="0.62704026"
                           y3="2.87726"
                           yFract="0.64151238"
                           z3="5.61672"
                           zFract="0.2458924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19466"
                           xFract="0.27953861"
                           y3="1.30335"
                           yFract="0.29059423"
                           z3="7.51877"
                           zFract="0.34599747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47387"
                           xFract="0.27347749"
                           y3="3.58468"
                           yFract="0.79923837"
                           z3="7.63775"
                           zFract="0.34410608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73601"
                           xFract="0.77009465"
                           y3="1.3102"
                           yFract="0.2921215"
                           z3="7.67562"
                           zFract="0.34604835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07431"
                           xFract="0.78049069"
                           y3="3.54621"
                           yFract="0.79066112"
                           z3="7.74449"
                           zFract="0.34169948"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18529"
                           xFract="0.3574473"
                           y3="2.32628"
                           yFract="0.51866617"
                           z3="9.51075"
                           zFract="0.43535163"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96803"
                           xFract="0.93183913"
                           y3="1.99847"
                           yFract="0.44557782"
                           z3="8.53551"
                           zFract="0.38188731"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.76219"
                           xFract="0.66892692"
                           y3="4.00741"
                           yFract="0.89349003"
                           z3="10.56135"
                           zFract="0.47464364"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.03556"
                           xFract="0.53908132"
                           y3="3.91167"
                           yFract="0.87214389"
                           z3="10.48893"
                           zFract="0.47348566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05218"
                           xFract="0.13033581"
                           y3="0.65802"
                           yFract="0.14671179"
                           z3="5.31656"
                           zFract="0.24653858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36991"
                           xFract="0.13927174"
                           y3="2.87137"
                           yFract="0.64019915"
                           z3="5.45956"
                           zFract="0.24578211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63275"
                           xFract="0.6316928"
                           y3="0.63589"
                           yFract="0.1417777"
                           z3="5.51776"
                           zFract="0.24861577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88835"
                           xFract="0.62505654"
                           y3="2.8813"
                           yFract="0.64241313"
                           z3="5.61357"
                           zFract="0.24576005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18635"
                           xFract="0.27756332"
                           y3="1.30667"
                           yFract="0.29133446"
                           z3="7.51366"
                           zFract="0.34577497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47226"
                           xFract="0.27314958"
                           y3="3.58483"
                           yFract="0.79927181"
                           z3="7.64869"
                           zFract="0.34462629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71957"
                           xFract="0.76701628"
                           y3="1.3093"
                           yFract="0.29192084"
                           z3="7.6495"
                           zFract="0.34486574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07096"
                           xFract="0.77989524"
                           y3="3.54574"
                           yFract="0.79055633"
                           z3="7.73576"
                           zFract="0.34129831"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16909"
                           xFract="0.35281936"
                           y3="2.33975"
                           yFract="0.52166943"
                           z3="9.50584"
                           zFract="0.43514437"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94282"
                           xFract="0.92712079"
                           y3="1.99707"
                           yFract="0.44526568"
                           z3="8.52264"
                           zFract="0.38135558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.77888"
                           xFract="0.67413272"
                           y3="3.98959"
                           yFract="0.88951689"
                           z3="10.62894"
                           zFract="0.47781208"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.09515"
                           xFract="0.55322287"
                           y3="3.88807"
                           yFract="0.86688205"
                           z3="10.55837"
                           zFract="0.4766272"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0530"
                           xFract="0.13099856"
                           y3="0.65348"
                           yFract="0.14569956"
                           z3="5.32083"
                           zFract="0.24674513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36608"
                           xFract="0.138679"
                           y3="2.87004"
                           yFract="0.63990261"
                           z3="5.45974"
                           zFract="0.24580387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63583"
                           xFract="0.63241042"
                           y3="0.63479"
                           yFract="0.14153245"
                           z3="5.52121"
                           zFract="0.24877139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89455"
                           xFract="0.62660614"
                           y3="2.87814"
                           yFract="0.64170858"
                           z3="5.61603"
                           zFract="0.24586342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19283"
                           xFract="0.27910374"
                           y3="1.30408"
                           yFract="0.29075699"
                           z3="7.51765"
                           zFract="0.34594872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47352"
                           xFract="0.2734065"
                           y3="3.58471"
                           yFract="0.79924506"
                           z3="7.64015"
                           zFract="0.3442202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73241"
                           xFract="0.76942088"
                           y3="1.3100"
                           yFract="0.29207691"
                           z3="7.6699"
                           zFract="0.34578937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07358"
                           xFract="0.78036067"
                           y3="3.54611"
                           yFract="0.79063882"
                           z3="7.74258"
                           zFract="0.34161169"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18174"
                           xFract="0.35643335"
                           y3="2.32923"
                           yFract="0.5193239"
                           z3="9.50968"
                           zFract="0.4353065"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96251"
                           xFract="0.93080638"
                           y3="1.99816"
                           yFract="0.4455087"
                           z3="8.53269"
                           zFract="0.3817708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.76585"
                           xFract="0.67006876"
                           y3="4.0035"
                           yFract="0.89261826"
                           z3="10.57616"
                           zFract="0.4753379"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.04862"
                           xFract="0.54218039"
                           y3="3.9065"
                           yFract="0.87099119"
                           z3="10.50414"
                           zFract="0.47417376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05248"
                           xFract="0.13096689"
                           y3="0.65286"
                           yFract="0.14556132"
                           z3="5.32231"
                           zFract="0.24681744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36585"
                           xFract="0.13852569"
                           y3="2.87102"
                           yFract="0.64012111"
                           z3="5.45952"
                           zFract="0.24579252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63506"
                           xFract="0.63231487"
                           y3="0.63431"
                           yFract="0.14142542"
                           z3="5.51984"
                           zFract="0.24870982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89464"
                           xFract="0.62651136"
                           y3="2.87915"
                           yFract="0.64193377"
                           z3="5.61575"
                           zFract="0.24584827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19091"
                           xFract="0.27879697"
                           y3="1.3035"
                           yFract="0.29062768"
                           z3="7.51784"
                           zFract="0.34596419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47355"
                           xFract="0.2731513"
                           y3="3.58706"
                           yFract="0.79976901"
                           z3="7.63996"
                           zFract="0.34420723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73139"
                           xFract="0.76932364"
                           y3="1.3091"
                           yFract="0.29187625"
                           z3="7.66757"
                           zFract="0.34568396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07243"
                           xFract="0.78010835"
                           y3="3.54638"
                           yFract="0.79069902"
                           z3="7.74203"
                           zFract="0.34158863"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18044"
                           xFract="0.35612316"
                           y3="2.32976"
                           yFract="0.51944207"
                           z3="9.51202"
                           zFract="0.43541969"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95996"
                           xFract="0.93032339"
                           y3="1.99807"
                           yFract="0.44548864"
                           z3="8.53121"
                           zFract="0.38170852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.77018"
                           xFract="0.67110468"
                           y3="4.00171"
                           yFract="0.89221916"
                           z3="10.58446"
                           zFract="0.47571973"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.05316"
                           xFract="0.54339796"
                           y3="3.90344"
                           yFract="0.87030893"
                           z3="10.51216"
                           zFract="0.47454391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0509"
                           xFract="0.13086689"
                           y3="0.65101"
                           yFract="0.14514885"
                           z3="5.32678"
                           zFract="0.24703585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36517"
                           xFract="0.13806993"
                           y3="2.87394"
                           yFract="0.64077215"
                           z3="5.45888"
                           zFract="0.24575943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63277"
                           xFract="0.63203096"
                           y3="0.63288"
                           yFract="0.14110659"
                           z3="5.51572"
                           zFract="0.24852456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89491"
                           xFract="0.62622926"
                           y3="2.88216"
                           yFract="0.64260488"
                           z3="5.61493"
                           zFract="0.2458038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18512"
                           xFract="0.27786973"
                           y3="1.30177"
                           yFract="0.29024196"
                           z3="7.51842"
                           zFract="0.34601113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47366"
                           xFract="0.27239069"
                           y3="3.5941"
                           yFract="0.80133865"
                           z3="7.63939"
                           zFract="0.34416828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72833"
                           xFract="0.76903192"
                           y3="1.3064"
                           yFract="0.29127426"
                           z3="7.66057"
                           zFract="0.34536725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06898"
                           xFract="0.77934919"
                           y3="3.54721"
                           yFract="0.79088408"
                           z3="7.74038"
                           zFract="0.3415194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17655"
                           xFract="0.35519674"
                           y3="2.33133"
                           yFract="0.51979211"
                           z3="9.51907"
                           zFract="0.4357607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9523"
                           xFract="0.92887359"
                           y3="1.99779"
                           yFract="0.44542621"
                           z3="8.52677"
                           zFract="0.38152175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.78318"
                           xFract="0.67421436"
                           y3="3.99634"
                           yFract="0.89102187"
                           z3="10.60935"
                           zFract="0.47686474"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.06678"
                           xFract="0.54705176"
                           y3="3.89425"
                           yFract="0.86825994"
                           z3="10.53619"
                           zFract="0.47565296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04775"
                           xFract="0.13066884"
                           y3="0.64731"
                           yFract="0.1443239"
                           z3="5.3357"
                           zFract="0.2474717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36379"
                           xFract="0.13715342"
                           y3="2.87979"
                           yFract="0.64207647"
                           z3="5.45758"
                           zFract="0.24569235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62818"
                           xFract="0.63146122"
                           y3="0.63002"
                           yFract="0.14046893"
                           z3="5.5075"
                           zFract="0.24815501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89545"
                           xFract="0.62566507"
                           y3="2.88818"
                           yFract="0.6439471"
                           z3="5.61327"
                           zFract="0.24571392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17356"
                           xFract="0.27602023"
                           y3="1.2983"
                           yFract="0.28946829"
                           z3="7.51958"
                           zFract="0.34610498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47386"
                           xFract="0.2708656"
                           y3="3.60818"
                           yFract="0.80447792"
                           z3="7.63825"
                           zFract="0.34409044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72222"
                           xFract="0.76844931"
                           y3="1.30101"
                           yFract="0.29007251"
                           z3="7.64657"
                           zFract="0.34473379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06208"
                           xFract="0.77783085"
                           y3="3.54887"
                           yFract="0.79125419"
                           z3="7.73709"
                           zFract="0.34138142"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16877"
                           xFract="0.3533439"
                           y3="2.33447"
                           yFract="0.52049221"
                           z3="9.53315"
                           zFract="0.43644177"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9370"
                           xFract="0.92597785"
                           y3="1.99723"
                           yFract="0.44530135"
                           z3="8.51788"
                           zFract="0.38114767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.80918"
                           xFract="0.68043484"
                           y3="3.98559"
                           yFract="0.88862505"
                           z3="10.65912"
                           zFract="0.47915431"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.09402"
                           xFract="0.55435937"
                           y3="3.87587"
                           yFract="0.86416194"
                           z3="10.58426"
                           zFract="0.47787154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04144"
                           xFract="0.1302719"
                           y3="0.6399"
                           yFract="0.14267177"
                           z3="5.35356"
                           zFract="0.24834437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36103"
                           xFract="0.1353204"
                           y3="2.89149"
                           yFract="0.64468509"
                           z3="5.4550"
                           zFract="0.24555913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6190"
                           xFract="0.63032174"
                           y3="0.6243"
                           yFract="0.1391936"
                           z3="5.49105"
                           zFract="0.24741544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89654"
                           xFract="0.62453639"
                           y3="2.90024"
                           yFract="0.64663599"
                           z3="5.60997"
                           zFract="0.24553504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15042"
                           xFract="0.27231626"
                           y3="1.29137"
                           yFract="0.28792318"
                           z3="7.52189"
                           zFract="0.34629224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47428"
                           xFract="0.26781928"
                           y3="3.63634"
                           yFract="0.81075646"
                           z3="7.63598"
                           zFract="0.34393516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70999"
                           xFract="0.76728325"
                           y3="1.29022"
                           yFract="0.28766677"
                           z3="7.61859"
                           zFract="0.34346786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04829"
                           xFract="0.77479612"
                           y3="3.55219"
                           yFract="0.79199442"
                           z3="7.73051"
                           zFract="0.34110542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15321"
                           xFract="0.34963712"
                           y3="2.34076"
                           yFract="0.52189462"
                           z3="9.56132"
                           zFract="0.43780437"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90639"
                           xFract="0.92018554"
                           y3="1.9961"
                           yFract="0.44504941"
                           z3="8.50011"
                           zFract="0.38040004"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.86119"
                           xFract="0.69287661"
                           y3="3.9641"
                           yFract="0.88383365"
                           z3="10.75868"
                           zFract="0.48373434"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.1485"
                           xFract="0.56897347"
                           y3="3.83912"
                           yFract="0.85596818"
                           z3="10.6804"
                           zFract="0.48230867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0436"
                           xFract="0.13040739"
                           y3="0.64244"
                           yFract="0.14323809"
                           z3="5.34743"
                           zFract="0.24804487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36197"
                           xFract="0.1359486"
                           y3="2.88747"
                           yFract="0.64378879"
                           z3="5.45588"
                           zFract="0.24560462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62215"
                           xFract="0.63071304"
                           y3="0.62626"
                           yFract="0.1396306"
                           z3="5.49669"
                           zFract="0.247669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89617"
                           xFract="0.62492465"
                           y3="2.8961"
                           yFract="0.64571294"
                           z3="5.6111"
                           zFract="0.2455963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15836"
                           xFract="0.27358807"
                           y3="1.29374"
                           yFract="0.28845159"
                           z3="7.5211"
                           zFract="0.34622812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47414"
                           xFract="0.26886508"
                           y3="3.62668"
                           yFract="0.80860267"
                           z3="7.63676"
                           zFract="0.34398848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71419"
                           xFract="0.76768431"
                           y3="1.29392"
                           yFract="0.28849172"
                           z3="7.62819"
                           zFract="0.34390219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05302"
                           xFract="0.77583717"
                           y3="3.55105"
                           yFract="0.79174024"
                           z3="7.73277"
                           zFract="0.34120023"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15855"
                           xFract="0.35090828"
                           y3="2.33861"
                           yFract="0.52141526"
                           z3="9.55166"
                           zFract="0.43733709"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91689"
                           xFract="0.92217218"
                           y3="1.99649"
                           yFract="0.44513636"
                           z3="8.50621"
                           zFract="0.3806567"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.84335"
                           xFract="0.68860909"
                           y3="3.97147"
                           yFract="0.88547687"
                           z3="10.72453"
                           zFract="0.48216335"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.12981"
                           xFract="0.56395966"
                           y3="3.85173"
                           yFract="0.8587797"
                           z3="10.64742"
                           zFract="0.48078655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04104"
                           xFract="0.13001465"
                           y3="0.64152"
                           yFract="0.14303296"
                           z3="5.34984"
                           zFract="0.24816742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35881"
                           xFract="0.13524883"
                           y3="2.88827"
                           yFract="0.64396716"
                           z3="5.4568"
                           zFract="0.24565578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61803"
                           xFract="0.6298299"
                           y3="0.62704"
                           yFract="0.13980451"
                           z3="5.49155"
                           zFract="0.24743724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89837"
                           xFract="0.62537885"
                           y3="2.89584"
                           yFract="0.64565497"
                           z3="5.60997"
                           zFract="0.24553711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15638"
                           xFract="0.27278658"
                           y3="1.29751"
                           yFract="0.28929215"
                           z3="7.52939"
                           zFract="0.34661841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4700"
                           xFract="0.26826794"
                           y3="3.62485"
                           yFract="0.80819465"
                           z3="7.64187"
                           zFract="0.34424441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70818"
                           xFract="0.76650685"
                           y3="1.29406"
                           yFract="0.28852294"
                           z3="7.62754"
                           zFract="0.34388865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04855"
                           xFract="0.77493634"
                           y3="3.55138"
                           yFract="0.79181382"
                           z3="7.73532"
                           zFract="0.34133281"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15641"
                           xFract="0.35042237"
                           y3="2.33926"
                           yFract="0.52156018"
                           z3="9.55546"
                           zFract="0.43752134"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91168"
                           xFract="0.9210461"
                           y3="1.99756"
                           yFract="0.44537493"
                           z3="8.5026"
                           zFract="0.38049974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8670"
                           xFract="0.69371775"
                           y3="3.96664"
                           yFract="0.88439997"
                           z3="10.75484"
                           zFract="0.48353228"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.13627"
                           xFract="0.56654464"
                           y3="3.8397"
                           yFract="0.8560975"
                           z3="10.67486"
                           zFract="0.48208179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04046"
                           xFract="0.12992695"
                           y3="0.6413"
                           yFract="0.14298391"
                           z3="5.35039"
                           zFract="0.2481954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35809"
                           xFract="0.13508964"
                           y3="2.88845"
                           yFract="0.6440073"
                           z3="5.45701"
                           zFract="0.24566746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6171"
                           xFract="0.62963122"
                           y3="0.62721"
                           yFract="0.13984241"
                           z3="5.49039"
                           zFract="0.24738494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89888"
                           xFract="0.62548411"
                           y3="2.89578"
                           yFract="0.64564159"
                           z3="5.60971"
                           zFract="0.24552348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15593"
                           xFract="0.27260518"
                           y3="1.29836"
                           yFract="0.28948166"
                           z3="7.53127"
                           zFract="0.34670693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46907"
                           xFract="0.26813368"
                           y3="3.62444"
                           yFract="0.80810324"
                           z3="7.64303"
                           zFract="0.34430248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70682"
                           xFract="0.76624059"
                           y3="1.29409"
                           yFract="0.28852963"
                           z3="7.62739"
                           zFract="0.34388546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04754"
                           xFract="0.77473331"
                           y3="3.55145"
                           yFract="0.79182943"
                           z3="7.73589"
                           zFract="0.34136248"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15592"
                           xFract="0.35031209"
                           y3="2.3394"
                           yFract="0.5215914"
                           z3="9.55633"
                           zFract="0.43756354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91049"
                           xFract="0.92078828"
                           y3="1.99781"
                           yFract="0.44543067"
                           z3="8.50178"
                           zFract="0.38046409"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87237"
                           xFract="0.6948781"
                           y3="3.96554"
                           yFract="0.88415472"
                           z3="10.76172"
                           zFract="0.48384301"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.13774"
                           xFract="0.56713204"
                           y3="3.83697"
                           yFract="0.85548882"
                           z3="10.68109"
                           zFract="0.48237585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0389"
                           xFract="0.1296509"
                           y3="0.64107"
                           yFract="0.14293263"
                           z3="5.35115"
                           zFract="0.24823611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35591"
                           xFract="0.13470262"
                           y3="2.88814"
                           yFract="0.64393818"
                           z3="5.45808"
                           zFract="0.24572472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61447"
                           xFract="0.62899726"
                           y3="0.62834"
                           yFract="0.14009436"
                           z3="5.48806"
                           zFract="0.24728079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90023"
                           xFract="0.62587283"
                           y3="2.89463"
                           yFract="0.64538518"
                           z3="5.6092"
                           zFract="0.24549746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15597"
                           xFract="0.27224752"
                           y3="1.30165"
                           yFract="0.2902152"
                           z3="7.53758"
                           zFract="0.34699883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46574"
                           xFract="0.2678664"
                           y3="3.62105"
                           yFract="0.80734741"
                           z3="7.64713"
                           zFract="0.34451106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70291"
                           xFract="0.76539471"
                           y3="1.2949"
                           yFract="0.28871022"
                           z3="7.62887"
                           zFract="0.34396517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04484"
                           xFract="0.77417467"
                           y3="3.55178"
                           yFract="0.791903"
                           z3="7.73829"
                           zFract="0.34148288"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15535"
                           xFract="0.35020411"
                           y3="2.33938"
                           yFract="0.52158694"
                           z3="9.55748"
                           zFract="0.43761944"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9085"
                           xFract="0.92029249"
                           y3="1.99881"
                           yFract="0.44565363"
                           z3="8.5004"
                           zFract="0.3804031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87964"
                           xFract="0.69670675"
                           y3="3.96173"
                           yFract="0.88330524"
                           z3="10.77838"
                           zFract="0.4846139"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.14726"
                           xFract="0.56961114"
                           y3="3.83122"
                           yFract="0.8542068"
                           z3="10.69744"
                           zFract="0.48312887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03421"
                           xFract="0.12882193"
                           y3="0.64037"
                           yFract="0.14277656"
                           z3="5.35341"
                           zFract="0.24835737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34935"
                           xFract="0.133541"
                           y3="2.88718"
                           yFract="0.64372414"
                           z3="5.46129"
                           zFract="0.2458966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60658"
                           xFract="0.62709429"
                           y3="0.63174"
                           yFract="0.14085242"
                           z3="5.48106"
                           zFract="0.24696783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9043"
                           xFract="0.62704506"
                           y3="2.89116"
                           yFract="0.64461152"
                           z3="5.60768"
                           zFract="0.24541984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15607"
                           xFract="0.27117178"
                           y3="1.31151"
                           yFract="0.29241358"
                           z3="7.55648"
                           zFract="0.3478732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45576"
                           xFract="0.26706314"
                           y3="3.61091"
                           yFract="0.8050866"
                           z3="7.65943"
                           zFract="0.34513673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69118"
                           xFract="0.76285597"
                           y3="1.29734"
                           yFract="0.28925425"
                           z3="7.63331"
                           zFract="0.34420428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03676"
                           xFract="0.77250262"
                           y3="3.55277"
                           yFract="0.79212373"
                           z3="7.74547"
                           zFract="0.34184308"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15365"
                           xFract="0.34988323"
                           y3="2.33931"
                           yFract="0.52157133"
                           z3="9.56095"
                           zFract="0.43778808"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90253"
                           xFract="0.91880291"
                           y3="2.00183"
                           yFract="0.44632697"
                           z3="8.49625"
                           zFract="0.38021961"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90146"
                           xFract="0.70219685"
                           y3="3.95028"
                           yFract="0.88075235"
                           z3="10.82834"
                           zFract="0.48692566"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.17582"
                           xFract="0.57704622"
                           y3="3.81399"
                           yFract="0.85036521"
                           z3="10.7465"
                           zFract="0.4853884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02482"
                           xFract="0.12716206"
                           y3="0.63897"
                           yFract="0.14246442"
                           z3="5.35794"
                           zFract="0.2486004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33624"
                           xFract="0.13121858"
                           y3="2.88527"
                           yFract="0.64329828"
                           z3="5.4677"
                           zFract="0.24623985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5908"
                           xFract="0.62328944"
                           y3="0.63853"
                           yFract="0.14236631"
                           z3="5.46706"
                           zFract="0.24634193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91245"
                           xFract="0.62939036"
                           y3="2.88423"
                           yFract="0.64306641"
                           z3="5.60462"
                           zFract="0.24526362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15628"
                           xFract="0.26902334"
                           y3="1.33122"
                           yFract="0.29680811"
                           z3="7.59429"
                           zFract="0.34962241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43581"
                           xFract="0.26545968"
                           y3="3.59062"
                           yFract="0.80056275"
                           z3="7.68403"
                           zFract="0.34638806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66771"
                           xFract="0.75777767"
                           y3="1.30221"
                           yFract="0.29034006"
                           z3="7.6422"
                           zFract="0.34468303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02061"
                           xFract="0.76916156"
                           y3="3.55474"
                           yFract="0.79256296"
                           z3="7.75982"
                           zFract="0.34256298"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15024"
                           xFract="0.34923952"
                           y3="2.33917"
                           yFract="0.52154011"
                           z3="9.56789"
                           zFract="0.43812537"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89058"
                           xFract="0.91582403"
                           y3="2.00785"
                           yFract="0.44766918"
                           z3="8.48795"
                           zFract="0.3798527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94509"
                           xFract="0.71317512"
                           y3="3.92738"
                           yFract="0.87564658"
                           z3="10.92828"
                           zFract="0.49155014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23293"
                           xFract="0.59191333"
                           y3="3.77954"
                           yFract="0.84268425"
                           z3="10.84462"
                           zFract="0.48990746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02811"
                           xFract="0.12774369"
                           y3="0.63946"
                           yFract="0.14257367"
                           z3="5.35635"
                           zFract="0.24851512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34083"
                           xFract="0.13203155"
                           y3="2.88594"
                           yFract="0.64344767"
                           z3="5.46546"
                           zFract="0.24611987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59633"
                           xFract="0.62462288"
                           y3="0.63615"
                           yFract="0.14183567"
                           z3="5.47196"
                           zFract="0.24656098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9096"
                           xFract="0.62856949"
                           y3="2.88666"
                           yFract="0.6436082"
                           z3="5.60569"
                           zFract="0.24531824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15621"
                           xFract="0.26977613"
                           y3="1.32432"
                           yFract="0.29526969"
                           z3="7.58105"
                           zFract="0.34900987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44279"
                           xFract="0.26601947"
                           y3="3.59773"
                           yFract="0.80214799"
                           z3="7.67542"
                           zFract="0.34595009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67593"
                           xFract="0.75955675"
                           y3="1.3005"
                           yFract="0.2899588"
                           z3="7.63909"
                           zFract="0.34451553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02626"
                           xFract="0.7703305"
                           y3="3.55405"
                           yFract="0.79240912"
                           z3="7.7548"
                           zFract="0.34231114"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15143"
                           xFract="0.34946403"
                           y3="2.33922"
                           yFract="0.52155126"
                           z3="9.56546"
                           zFract="0.43800728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89477"
                           xFract="0.91686842"
                           y3="2.00574"
                           yFract="0.44719874"
                           z3="8.49086"
                           zFract="0.37998133"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92982"
                           xFract="0.70933338"
                           y3="3.93539"
                           yFract="0.87743249"
                           z3="10.8933"
                           zFract="0.48993153"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.21294"
                           xFract="0.58670928"
                           y3="3.7916"
                           yFract="0.84537314"
                           z3="10.81028"
                           zFract="0.48832588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02657"
                           xFract="0.1276381"
                           y3="0.63773"
                           yFract="0.14218795"
                           z3="5.35995"
                           zFract="0.24869219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33961"
                           xFract="0.13188454"
                           y3="2.88514"
                           yFract="0.6432693"
                           z3="5.46839"
                           zFract="0.24626287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59404"
                           xFract="0.62403466"
                           y3="0.63746"
                           yFract="0.14212775"
                           z3="5.47646"
                           zFract="0.24677757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90757"
                           xFract="0.62837028"
                           y3="2.88492"
                           yFract="0.64322025"
                           z3="5.60746"
                           zFract="0.24541046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15481"
                           xFract="0.26961209"
                           y3="1.32336"
                           yFract="0.29505565"
                           z3="7.58532"
                           zFract="0.34921684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44003"
                           xFract="0.26540036"
                           y3="3.5985"
                           yFract="0.80231967"
                           z3="7.67589"
                           zFract="0.34597893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67386"
                           xFract="0.75924985"
                           y3="1.29966"
                           yFract="0.28977151"
                           z3="7.64168"
                           zFract="0.34464503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02234"
                           xFract="0.76912951"
                           y3="3.55804"
                           yFract="0.79329873"
                           z3="7.75569"
                           zFract="0.34235775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1526"
                           xFract="0.34997677"
                           y3="2.33664"
                           yFract="0.52097603"
                           z3="9.57135"
                           zFract="0.43828592"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89369"
                           xFract="0.91646082"
                           y3="2.00753"
                           yFract="0.44759783"
                           z3="8.49286"
                           zFract="0.38007576"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93638"
                           xFract="0.71109473"
                           y3="3.93095"
                           yFract="0.87644255"
                           z3="10.91191"
                           zFract="0.49079747"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2239"
                           xFract="0.58949231"
                           y3="3.78562"
                           yFract="0.84403985"
                           z3="10.82892"
                           zFract="0.48918311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02195"
                           xFract="0.12732245"
                           y3="0.63253"
                           yFract="0.14102856"
                           z3="5.37076"
                           zFract="0.24922389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33595"
                           xFract="0.1314435"
                           y3="2.88274"
                           yFract="0.6427342"
                           z3="5.47721"
                           zFract="0.2466933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58718"
                           xFract="0.62227417"
                           y3="0.64137"
                           yFract="0.14299952"
                           z3="5.48995"
                           zFract="0.24742688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90149"
                           xFract="0.62777569"
                           y3="2.87969"
                           yFract="0.64205417"
                           z3="5.61278"
                           zFract="0.24568757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15059"
                           xFract="0.26911721"
                           y3="1.32047"
                           yFract="0.2944113"
                           z3="7.59811"
                           zFract="0.34983689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43175"
                           xFract="0.26354304"
                           y3="3.60081"
                           yFract="0.80283471"
                           z3="7.67731"
                           zFract="0.34606592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66764"
                           xFract="0.75833055"
                           y3="1.29711"
                           yFract="0.28920296"
                           z3="7.64946"
                           zFract="0.34503406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01059"
                           xFract="0.76552848"
                           y3="3.57001"
                           yFract="0.79596755"
                           z3="7.75838"
                           zFract="0.3424985"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15612"
                           xFract="0.35151691"
                           y3="2.3289"
                           yFract="0.51925032"
                           z3="9.58902"
                           zFract="0.43912182"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89048"
                           xFract="0.91524383"
                           y3="2.0129"
                           yFract="0.44879513"
                           z3="8.49889"
                           zFract="0.38036037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95606"
                           xFract="0.71637769"
                           y3="3.91764"
                           yFract="0.87347496"
                           z3="10.96774"
                           zFract="0.49339528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2568"
                           xFract="0.59784419"
                           y3="3.76769"
                           yFract="0.84004218"
                           z3="10.88487"
                           zFract="0.49175614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01272"
                           xFract="0.12669196"
                           y3="0.62214"
                           yFract="0.13871201"
                           z3="5.39237"
                           zFract="0.25028678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32864"
                           xFract="0.13056115"
                           y3="2.87796"
                           yFract="0.64166845"
                           z3="5.49484"
                           zFract="0.24755363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57346"
                           xFract="0.61875319"
                           y3="0.64919"
                           yFract="0.14474306"
                           z3="5.51693"
                           zFract="0.24872551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88933"
                           xFract="0.62658541"
                           y3="2.86924"
                           yFract="0.63972424"
                           z3="5.62342"
                           zFract="0.24624178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14216"
                           xFract="0.26812939"
                           y3="1.31469"
                           yFract="0.29312259"
                           z3="7.62369"
                           zFract="0.35107696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41519"
                           xFract="0.25982618"
                           y3="3.60545"
                           yFract="0.80386924"
                           z3="7.68014"
                           zFract="0.34623938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65522"
                           xFract="0.7564936"
                           y3="1.29203"
                           yFract="0.28807033"
                           z3="7.66503"
                           zFract="0.3458125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98708"
                           xFract="0.7583256"
                           y3="3.59394"
                           yFract="0.80130298"
                           z3="7.76375"
                           zFract="0.34277957"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16315"
                           xFract="0.35459525"
                           y3="2.31342"
                           yFract="0.51579891"
                           z3="9.62435"
                           zFract="0.44079319"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88404"
                           xFract="0.91280598"
                           y3="2.02364"
                           yFract="0.45118971"
                           z3="8.51093"
                           zFract="0.38092869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99542"
                           xFract="0.72694471"
                           y3="3.89101"
                           yFract="0.86753755"
                           z3="11.07941"
                           zFract="0.49859137"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3226"
                           xFract="0.61454904"
                           y3="3.73182"
                           yFract="0.83204463"
                           z3="10.99677"
                           zFract="0.49690222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01903"
                           xFract="0.12712221"
                           y3="0.62925"
                           yFract="0.14029725"
                           z3="5.37758"
                           zFract="0.24955935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33364"
                           xFract="0.13116462"
                           y3="2.88123"
                           yFract="0.64239753"
                           z3="5.48278"
                           zFract="0.24696511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58285"
                           xFract="0.62116274"
                           y3="0.64384"
                           yFract="0.14355023"
                           z3="5.49847"
                           zFract="0.24783697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89765"
                           xFract="0.62739981"
                           y3="2.87639"
                           yFract="0.6413184"
                           z3="5.61614"
                           zFract="0.24586258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14793"
                           xFract="0.2688062"
                           y3="1.31864"
                           yFract="0.29400328"
                           z3="7.60619"
                           zFract="0.35022859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42652"
                           xFract="0.26236867"
                           y3="3.60228"
                           yFract="0.80316246"
                           z3="7.67821"
                           zFract="0.34612099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66372"
                           xFract="0.7577504"
                           y3="1.29551"
                           yFract="0.28884623"
                           z3="7.65438"
                           zFract="0.34528002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00316"
                           xFract="0.76325242"
                           y3="3.57757"
                           yFract="0.79765313"
                           z3="7.76008"
                           zFract="0.34258747"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15834"
                           xFract="0.35248919"
                           y3="2.32401"
                           yFract="0.51816005"
                           z3="9.60018"
                           zFract="0.43964977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88844"
                           xFract="0.91447294"
                           y3="2.01629"
                           yFract="0.44955096"
                           z3="8.50269"
                           zFract="0.38053976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96849"
                           xFract="0.71971591"
                           y3="3.90922"
                           yFract="0.87159764"
                           z3="11.00302"
                           zFract="0.49503691"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27759"
                           xFract="0.60312183"
                           y3="3.75636"
                           yFract="0.83751605"
                           z3="10.92022"
                           zFract="0.49338182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01848"
                           xFract="0.12708807"
                           y3="0.6286"
                           yFract="0.14015233"
                           z3="5.37894"
                           zFract="0.24962615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33315"
                           xFract="0.13110321"
                           y3="2.88093"
                           yFract="0.64233064"
                           z3="5.48387"
                           zFract="0.24701842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58205"
                           xFract="0.62096365"
                           y3="0.64424"
                           yFract="0.14363941"
                           z3="5.50028"
                           zFract="0.24792395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89674"
                           xFract="0.62729163"
                           y3="2.87578"
                           yFract="0.6411824"
                           z3="5.61688"
                           zFract="0.24590112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14718"
                           xFract="0.26870896"
                           y3="1.31821"
                           yFract="0.29390741"
                           z3="7.60772"
                           zFract="0.35030361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42549"
                           xFract="0.26213289"
                           y3="3.60261"
                           yFract="0.80323603"
                           z3="7.67844"
                           zFract="0.34613425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66319"
                           xFract="0.75767237"
                           y3="1.29529"
                           yFract="0.28879718"
                           z3="7.6556"
                           zFract="0.34533944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0017"
                           xFract="0.76282133"
                           y3="3.57891"
                           yFract="0.79795189"
                           z3="7.76042"
                           zFract="0.34260547"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15892"
                           xFract="0.35272016"
                           y3="2.32294"
                           yFract="0.51792148"
                           z3="9.60238"
                           zFract="0.43975362"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.8881"
                           xFract="0.91432058"
                           y3="2.01707"
                           yFract="0.44972487"
                           z3="8.5036"
                           zFract="0.38058234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97258"
                           xFract="0.72065434"
                           y3="3.90789"
                           yFract="0.8713011"
                           z3="11.01032"
                           zFract="0.49537152"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28009"
                           xFract="0.60389725"
                           y3="3.75373"
                           yFract="0.83692967"
                           z3="10.92716"
                           zFract="0.49370621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01683"
                           xFract="0.12698343"
                           y3="0.62667"
                           yFract="0.13972201"
                           z3="5.38299"
                           zFract="0.24982509"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33166"
                           xFract="0.13091399"
                           y3="2.88004"
                           yFract="0.64213221"
                           z3="5.48714"
                           zFract="0.24717839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57967"
                           xFract="0.62036803"
                           y3="0.64546"
                           yFract="0.14391142"
                           z3="5.50573"
                           zFract="0.24818574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89403"
                           xFract="0.62696984"
                           y3="2.87396"
                           yFract="0.64077661"
                           z3="5.61909"
                           zFract="0.24601618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14492"
                           xFract="0.26841753"
                           y3="1.3169"
                           yFract="0.29361533"
                           z3="7.61232"
                           zFract="0.35052921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42242"
                           xFract="0.26142831"
                           y3="3.60361"
                           yFract="0.80345899"
                           z3="7.67915"
                           zFract="0.34617492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66162"
                           xFract="0.75743992"
                           y3="1.29465"
                           yFract="0.28865448"
                           z3="7.65928"
                           zFract="0.34551855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99733"
                           xFract="0.7615289"
                           y3="3.58294"
                           yFract="0.79885042"
                           z3="7.76145"
                           zFract="0.34265992"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16067"
                           xFract="0.35341611"
                           y3="2.31972"
                           yFract="0.51720355"
                           z3="9.60899"
                           zFract="0.4400656"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88705"
                           xFract="0.91385881"
                           y3="2.0194"
                           yFract="0.45024436"
                           z3="8.50632"
                           zFract="0.38070973"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98483"
                           xFract="0.72346576"
                           y3="3.9039"
                           yFract="0.87041149"
                           z3="11.03221"
                           zFract="0.49637494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28758"
                           xFract="0.60621934"
                           y3="3.74586"
                           yFract="0.83517498"
                           z3="10.94797"
                           zFract="0.49467893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01352"
                           xFract="0.12677332"
                           y3="0.6228"
                           yFract="0.13885916"
                           z3="5.3911"
                           zFract="0.25022349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32869"
                           xFract="0.13053749"
                           y3="2.87826"
                           yFract="0.64173534"
                           z3="5.49369"
                           zFract="0.24749876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57491"
                           xFract="0.6191779"
                           y3="0.64789"
                           yFract="0.14445321"
                           z3="5.51662"
                           zFract="0.24870888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8886"
                           xFract="0.62632322"
                           y3="2.87033"
                           yFract="0.63996727"
                           z3="5.6235"
                           zFract="0.24624584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1404"
                           xFract="0.26783467"
                           y3="1.31428"
                           yFract="0.29303118"
                           z3="7.62151"
                           zFract="0.35097993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41628"
                           xFract="0.26002025"
                           y3="3.6056"
                           yFract="0.80390268"
                           z3="7.68058"
                           zFract="0.34625673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65848"
                           xFract="0.75697503"
                           y3="1.29337"
                           yFract="0.2883691"
                           z3="7.66662"
                           zFract="0.34587582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9886"
                           xFract="0.75894598"
                           y3="3.5910"
                           yFract="0.80064747"
                           z3="7.7635"
                           zFract="0.3427683"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16415"
                           xFract="0.35480302"
                           y3="2.31329"
                           yFract="0.51576992"
                           z3="9.6222"
                           zFract="0.44068915"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88496"
                           xFract="0.9129372"
                           y3="2.02406"
                           yFract="0.45128335"
                           z3="8.51175"
                           zFract="0.380964"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00933"
                           xFract="0.7290886"
                           y3="3.89592"
                           yFract="0.86863228"
                           z3="11.0760"
                           zFract="0.49838225"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.30257"
                           xFract="0.61086546"
                           y3="3.73012"
                           yFract="0.8316656"
                           z3="10.98958"
                           zFract="0.49662385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00689"
                           xFract="0.12635117"
                           y3="0.61506"
                           yFract="0.13713345"
                           z3="5.40731"
                           zFract="0.25101984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32275"
                           xFract="0.1297845"
                           y3="2.8747"
                           yFract="0.6409416"
                           z3="5.50678"
                           zFract="0.24813903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56538"
                           xFract="0.61679682"
                           y3="0.65274"
                           yFract="0.14553457"
                           z3="5.53839"
                           zFract="0.24975473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87774"
                           xFract="0.6250322"
                           y3="2.86305"
                           yFract="0.63834412"
                           z3="5.63232"
                           zFract="0.24670519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13137"
                           xFract="0.26666976"
                           y3="1.30905"
                           yFract="0.2918651"
                           z3="7.63989"
                           zFract="0.35188133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4040"
                           xFract="0.25720414"
                           y3="3.60958"
                           yFract="0.80479006"
                           z3="7.68342"
                           zFract="0.34641943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65219"
                           xFract="0.75604331"
                           y3="1.29081"
                           yFract="0.28779832"
                           z3="7.6813"
                           zFract="0.3465904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97112"
                           xFract="0.75377738"
                           y3="3.60711"
                           yFract="0.80423935"
                           z3="7.76761"
                           zFract="0.34298562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17112"
                           xFract="0.3575799"
                           y3="2.30042"
                           yFract="0.51290044"
                           z3="9.64862"
                           zFract="0.44193622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88077"
                           xFract="0.91109205"
                           y3="2.03338"
                           yFract="0.45336134"
                           z3="8.52263"
                           zFract="0.38147351"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05834"
                           xFract="0.74033732"
                           y3="3.87995"
                           yFract="0.86507161"
                           z3="11.16357"
                           zFract="0.5023964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33254"
                           xFract="0.62015578"
                           y3="3.69864"
                           yFract="0.82464683"
                           z3="11.07282"
                           zFract="0.50051468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01154"
                           xFract="0.12664708"
                           y3="0.62049"
                           yFract="0.13834412"
                           z3="5.39593"
                           zFract="0.25046079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32692"
                           xFract="0.13031303"
                           y3="2.8772"
                           yFract="0.641499"
                           z3="5.49759"
                           zFract="0.24768952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57207"
                           xFract="0.61846892"
                           y3="0.64933"
                           yFract="0.14477428"
                           z3="5.5231"
                           zFract="0.2490202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88537"
                           xFract="0.62593978"
                           y3="2.86816"
                           yFract="0.63948345"
                           z3="5.62612"
                           zFract="0.24638232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13771"
                           xFract="0.26748676"
                           y3="1.31273"
                           yFract="0.29268559"
                           z3="7.62698"
                           zFract="0.35124819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41262"
                           xFract="0.25918161"
                           y3="3.60678"
                           yFract="0.80416577"
                           z3="7.68142"
                           zFract="0.34630493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6566"
                           xFract="0.75669598"
                           y3="1.29261"
                           yFract="0.28819965"
                           z3="7.67099"
                           zFract="0.34608856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98339"
                           xFract="0.75740564"
                           y3="3.5958"
                           yFract="0.80171768"
                           z3="7.76473"
                           zFract="0.34283331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16623"
                           xFract="0.35563162"
                           y3="2.30945"
                           yFract="0.51491376"
                           z3="9.63007"
                           zFract="0.44106063"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88371"
                           xFract="0.91238679"
                           y3="2.02684"
                           yFract="0.45190318"
                           z3="8.51499"
                           zFract="0.38111573"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02393"
                           xFract="0.73243986"
                           y3="3.89116"
                           yFract="0.86757099"
                           z3="11.10209"
                           zFract="0.49957821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31149"
                           xFract="0.61363061"
                           y3="3.72075"
                           yFract="0.82957647"
                           z3="11.01438"
                           zFract="0.49778307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01124"
                           xFract="0.1266013"
                           y3="0.62038"
                           yFract="0.1383196"
                           z3="5.39641"
                           zFract="0.25048447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32605"
                           xFract="0.13016038"
                           y3="2.87706"
                           yFract="0.64146779"
                           z3="5.49798"
                           zFract="0.24771065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57174"
                           xFract="0.61842289"
                           y3="0.64917"
                           yFract="0.1447386"
                           z3="5.52391"
                           zFract="0.24905961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88452"
                           xFract="0.62578766"
                           y3="2.86805"
                           yFract="0.63945892"
                           z3="5.62667"
                           zFract="0.24641089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13619"
                           xFract="0.26718179"
                           y3="1.31283"
                           yFract="0.29270789"
                           z3="7.62824"
                           zFract="0.35131182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4117"
                           xFract="0.25904707"
                           y3="3.60639"
                           yFract="0.80407882"
                           z3="7.68273"
                           zFract="0.34637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65718"
                           xFract="0.75672703"
                           y3="1.29334"
                           yFract="0.28836241"
                           z3="7.67325"
                           zFract="0.34619223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98249"
                           xFract="0.75729272"
                           y3="3.59525"
                           yFract="0.80159505"
                           z3="7.76544"
                           zFract="0.3428703"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16724"
                           xFract="0.35594572"
                           y3="2.30838"
                           yFract="0.51467519"
                           z3="9.63087"
                           zFract="0.44109722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88361"
                           xFract="0.91224306"
                           y3="2.02796"
                           yFract="0.4521529"
                           z3="8.51607"
                           zFract="0.38116507"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02653"
                           xFract="0.73308689"
                           y3="3.88986"
                           yFract="0.86728114"
                           z3="11.10829"
                           zFract="0.4998652"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31414"
                           xFract="0.61436839"
                           y3="3.71872"
                           yFract="0.82912386"
                           z3="11.02051"
                           zFract="0.49806785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01034"
                           xFract="0.12646284"
                           y3="0.62006"
                           yFract="0.13824825"
                           z3="5.39786"
                           zFract="0.25055597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32343"
                           xFract="0.12969939"
                           y3="2.87665"
                           yFract="0.64137637"
                           z3="5.49917"
                           zFract="0.24777501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57074"
                           xFract="0.61828509"
                           y3="0.64867"
                           yFract="0.14462712"
                           z3="5.52635"
                           zFract="0.24917838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88198"
                           xFract="0.62532993"
                           y3="2.86775"
                           yFract="0.63939203"
                           z3="5.6283"
                           zFract="0.24649557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13162"
                           xFract="0.26626385"
                           y3="1.31314"
                           yFract="0.292777"
                           z3="7.63199"
                           zFract="0.3515013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40893"
                           xFract="0.25864482"
                           y3="3.60519"
                           yFract="0.80381127"
                           z3="7.68666"
                           zFract="0.3465653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65891"
                           xFract="0.75681493"
                           y3="1.29556"
                           yFract="0.28885738"
                           z3="7.68002"
                           zFract="0.34650273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97979"
                           xFract="0.75695288"
                           y3="3.59361"
                           yFract="0.8012294"
                           z3="7.76757"
                           zFract="0.34298126"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17027"
                           xFract="0.35689024"
                           y3="2.30515"
                           yFract="0.51395503"
                           z3="9.63327"
                           zFract="0.44120703"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88331"
                           xFract="0.91180968"
                           y3="2.03134"
                           yFract="0.4529065"
                           z3="8.51931"
                           zFract="0.38131305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03434"
                           xFract="0.73503216"
                           y3="3.88594"
                           yFract="0.86640714"
                           z3="11.1269"
                           zFract="0.50072667"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32209"
                           xFract="0.61658062"
                           y3="3.71264"
                           yFract="0.82776826"
                           z3="11.03889"
                           zFract="0.49892167"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00853"
                           xFract="0.12618622"
                           y3="0.6194"
                           yFract="0.1381011"
                           z3="5.40075"
                           zFract="0.25069856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3182"
                           xFract="0.12878046"
                           y3="2.87582"
                           yFract="0.64119132"
                           z3="5.50154"
                           zFract="0.24790323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56873"
                           xFract="0.61800756"
                           y3="0.64767"
                           yFract="0.14440416"
                           z3="5.53121"
                           zFract="0.24941499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87689"
                           xFract="0.62441474"
                           y3="2.86713"
                           yFract="0.6392538"
                           z3="5.63157"
                           zFract="0.24666547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12247"
                           xFract="0.26442714"
                           y3="1.31375"
                           yFract="0.29291301"
                           z3="7.63951"
                           zFract="0.35188125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4034"
                           xFract="0.25784004"
                           y3="3.60281"
                           yFract="0.80328063"
                           z3="7.69451"
                           zFract="0.34695535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66237"
                           xFract="0.75699296"
                           y3="1.29998"
                           yFract="0.28984286"
                           z3="7.69357"
                           zFract="0.34712424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97439"
                           xFract="0.75627541"
                           y3="3.59031"
                           yFract="0.80049363"
                           z3="7.77183"
                           zFract="0.34320321"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17633"
                           xFract="0.35877928"
                           y3="2.29869"
                           yFract="0.51251472"
                           z3="9.63807"
                           zFract="0.44142665"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.8827"
                           xFract="0.91094319"
                           y3="2.03808"
                           yFract="0.45440925"
                           z3="8.52578"
                           zFract="0.38160862"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04994"
                           xFract="0.73891882"
                           y3="3.8781"
                           yFract="0.86465914"
                           z3="11.16412"
                           zFract="0.50244966"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33797"
                           xFract="0.62100009"
                           y3="3.70049"
                           yFract="0.82505931"
                           z3="11.07565"
                           zFract="0.50062936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0049"
                           xFract="0.12563104"
                           y3="0.61808"
                           yFract="0.13780679"
                           z3="5.40654"
                           zFract="0.25098423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30774"
                           xFract="0.12694372"
                           y3="2.87415"
                           yFract="0.64081897"
                           z3="5.50628"
                           zFract="0.24815969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56473"
                           xFract="0.61745526"
                           y3="0.64568"
                           yFract="0.14396047"
                           z3="5.54093"
                           zFract="0.24988815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86672"
                           xFract="0.6225863"
                           y3="2.86589"
                           yFract="0.63897733"
                           z3="5.6381"
                           zFract="0.24700477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10417"
                           xFract="0.26075261"
                           y3="1.31498"
                           yFract="0.29318725"
                           z3="7.65453"
                           zFract="0.35264018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39233"
                           xFract="0.25622965"
                           y3="3.59804"
                           yFract="0.80221711"
                           z3="7.71021"
                           zFract="0.34773551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66928"
                           xFract="0.75734596"
                           y3="1.30883"
                           yFract="0.29181605"
                           z3="7.72067"
                           zFract="0.34836727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96359"
                           xFract="0.75491824"
                           y3="3.58373"
                           yFract="0.79902656"
                           z3="7.78035"
                           zFract="0.34364708"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18845"
                           xFract="0.36255624"
                           y3="2.28578"
                           yFract="0.50963631"
                           z3="9.64766"
                           zFract="0.4418654"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88148"
                           xFract="0.90920798"
                           y3="2.05158"
                           yFract="0.4574192"
                           z3="8.53873"
                           zFract="0.38220018"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08115"
                           xFract="0.74669296"
                           y3="3.86243"
                           yFract="0.86116536"
                           z3="11.23855"
                           zFract="0.50589511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36975"
                           xFract="0.6298429"
                           y3="3.67619"
                           yFract="0.81964139"
                           z3="11.14917"
                           zFract="0.50404468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00357"
                           xFract="0.12542722"
                           y3="0.6176"
                           yFract="0.13769977"
                           z3="5.40868"
                           zFract="0.25108977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30388"
                           xFract="0.12626521"
                           y3="2.87354"
                           yFract="0.64068297"
                           z3="5.50803"
                           zFract="0.24825436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56325"
                           xFract="0.61725132"
                           y3="0.64494"
                           yFract="0.14379548"
                           z3="5.54453"
                           zFract="0.2500634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86296"
                           xFract="0.62191047"
                           y3="2.86543"
                           yFract="0.63887477"
                           z3="5.64051"
                           zFract="0.24713002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09741"
                           xFract="0.25939462"
                           y3="1.31544"
                           yFract="0.29328981"
                           z3="7.66009"
                           zFract="0.35292107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38824"
                           xFract="0.2556344"
                           y3="3.59628"
                           yFract="0.8018247"
                           z3="7.71602"
                           zFract="0.34802419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67184"
                           xFract="0.75747771"
                           y3="1.3121"
                           yFract="0.29254513"
                           z3="7.73068"
                           zFract="0.34882639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95961"
                           xFract="0.75441867"
                           y3="3.5813"
                           yFract="0.79848477"
                           z3="7.7835"
                           zFract="0.34381114"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19293"
                           xFract="0.36395323"
                           y3="2.2810"
                           yFract="0.50857056"
                           z3="9.6512"
                           zFract="0.44202737"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88103"
                           xFract="0.9085679"
                           y3="2.05656"
                           yFract="0.45852954"
                           z3="8.54352"
                           zFract="0.382419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09269"
                           xFract="0.74956703"
                           y3="3.85664"
                           yFract="0.85987443"
                           z3="11.26605"
                           zFract="0.5071681"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38149"
                           xFract="0.63310992"
                           y3="3.66721"
                           yFract="0.81763922"
                           z3="11.17633"
                           zFract="0.50530638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0010"
                           xFract="0.12485595"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.41019"
                           zFract="0.25116727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29876"
                           xFract="0.12525316"
                           y3="2.87374"
                           yFract="0.64072756"
                           z3="5.50794"
                           zFract="0.24826455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56389"
                           xFract="0.6176005"
                           y3="0.64291"
                           yFract="0.14334288"
                           z3="5.54794"
                           zFract="0.25022572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85852"
                           xFract="0.62096213"
                           y3="2.86624"
                           yFract="0.63905537"
                           z3="5.64219"
                           zFract="0.24722069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09543"
                           xFract="0.25918397"
                           y3="1.31389"
                           yFract="0.29294422"
                           z3="7.66335"
                           zFract="0.35308308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38259"
                           xFract="0.25487417"
                           y3="3.59329"
                           yFract="0.80115805"
                           z3="7.72428"
                           zFract="0.34843494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66741"
                           xFract="0.75664347"
                           y3="1.3119"
                           yFract="0.29250054"
                           z3="7.74051"
                           zFract="0.34930299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95852"
                           xFract="0.75413575"
                           y3="3.58195"
                           yFract="0.79862969"
                           z3="7.78673"
                           zFract="0.3439655"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.20023"
                           xFract="0.3662075"
                           y3="2.27341"
                           yFract="0.5068783"
                           z3="9.65238"
                           zFract="0.44207462"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88265"
                           xFract="0.90792817"
                           y3="2.06514"
                           yFract="0.46044253"
                           z3="8.55758"
                           zFract="0.38306292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09873"
                           xFract="0.75175873"
                           y3="3.84742"
                           yFract="0.85781874"
                           z3="11.2998"
                           zFract="0.50875737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40259"
                           xFract="0.63819761"
                           y3="3.65813"
                           yFract="0.81561474"
                           z3="11.21186"
                           zFract="0.50693589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00057"
                           xFract="0.1247606"
                           y3="0.61838"
                           yFract="0.13787368"
                           z3="5.41044"
                           zFract="0.25118011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2979"
                           xFract="0.12508356"
                           y3="2.87377"
                           yFract="0.64073425"
                           z3="5.50793"
                           zFract="0.24826651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5640"
                           xFract="0.61765953"
                           y3="0.64257"
                           yFract="0.14326707"
                           z3="5.54852"
                           zFract="0.25025332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85777"
                           xFract="0.62080158"
                           y3="2.86638"
                           yFract="0.63908658"
                           z3="5.64248"
                           zFract="0.2472363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0951"
                           xFract="0.25914905"
                           y3="1.31363"
                           yFract="0.29288625"
                           z3="7.66389"
                           zFract="0.35310993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38164"
                           xFract="0.25474604"
                           y3="3.59279"
                           yFract="0.80104657"
                           z3="7.72567"
                           zFract="0.34850406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66667"
                           xFract="0.75650485"
                           y3="1.31186"
                           yFract="0.29249162"
                           z3="7.74216"
                           zFract="0.34938299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95834"
                           xFract="0.75408985"
                           y3="3.58205"
                           yFract="0.79865199"
                           z3="7.78727"
                           zFract="0.34399131"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.20145"
                           xFract="0.36658552"
                           y3="2.27213"
                           yFract="0.50659291"
                           z3="9.65258"
                           zFract="0.44208266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88292"
                           xFract="0.90782044"
                           y3="2.06658"
                           yFract="0.46076359"
                           z3="8.55994"
                           zFract="0.38317101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09975"
                           xFract="0.75212919"
                           y3="3.84586"
                           yFract="0.85747093"
                           z3="11.30548"
                           zFract="0.50902484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40614"
                           xFract="0.63905274"
                           y3="3.65661"
                           yFract="0.81527585"
                           z3="11.21783"
                           zFract="0.50720967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.9985"
                           xFract="0.12426934"
                           y3="0.6192"
                           yFract="0.13805651"
                           z3="5.41138"
                           zFract="0.25122903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29477"
                           xFract="0.12443291"
                           y3="2.87418"
                           yFract="0.64082566"
                           z3="5.50717"
                           zFract="0.24823903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5652"
                           xFract="0.61804923"
                           y3="0.64115"
                           yFract="0.14295047"
                           z3="5.55022"
                           zFract="0.25033238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85495"
                           xFract="0.62014422"
                           y3="2.86739"
                           yFract="0.63931177"
                           z3="5.64325"
                           zFract="0.24727905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0958"
                           xFract="0.25947985"
                           y3="1.31187"
                           yFract="0.29249385"
                           z3="7.66442"
                           zFract="0.35313584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37797"
                           xFract="0.25422755"
                           y3="3.59107"
                           yFract="0.80066308"
                           z3="7.73074"
                           zFract="0.34875657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66163"
                           xFract="0.75569707"
                           y3="1.31036"
                           yFract="0.29215718"
                           z3="7.74762"
                           zFract="0.34965747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95898"
                           xFract="0.75402366"
                           y3="3.58376"
                           yFract="0.79903325"
                           z3="7.78902"
                           zFract="0.34406912"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.20695"
                           xFract="0.36832742"
                           y3="2.26602"
                           yFract="0.50523063"
                           z3="9.65265"
                           zFract="0.4420803"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88466"
                           xFract="0.90748491"
                           y3="2.07263"
                           yFract="0.4621125"
                           z3="8.57179"
                           zFract="0.38371461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.10947"
                           xFract="0.75449813"
                           y3="3.84145"
                           yFract="0.85648767"
                           z3="11.32866"
                           zFract="0.51009708"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41352"
                           xFract="0.64132247"
                           y3="3.64902"
                           yFract="0.81358358"
                           z3="11.24075"
                           zFract="0.50828172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99354"
                           xFract="0.12309164"
                           y3="0.62117"
                           yFract="0.13849574"
                           z3="5.41362"
                           zFract="0.25134567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28725"
                           xFract="0.12287023"
                           y3="2.87516"
                           yFract="0.64104416"
                           z3="5.50535"
                           zFract="0.24817328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56808"
                           xFract="0.61898474"
                           y3="0.63774"
                           yFract="0.14219018"
                           z3="5.55429"
                           zFract="0.25052166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84817"
                           xFract="0.61856246"
                           y3="2.86983"
                           yFract="0.63985579"
                           z3="5.64511"
                           zFract="0.24738224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09748"
                           xFract="0.26027333"
                           y3="1.30765"
                           yFract="0.29155296"
                           z3="7.66568"
                           zFract="0.35319745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.36914"
                           xFract="0.25297914"
                           y3="3.58694"
                           yFract="0.79974226"
                           z3="7.74291"
                           zFract="0.34936276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.64953"
                           xFract="0.75375983"
                           y3="1.30674"
                           yFract="0.29135006"
                           z3="7.76071"
                           zFract="0.35031562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96051"
                           xFract="0.7538641"
                           y3="3.58786"
                           yFract="0.79994738"
                           z3="7.79321"
                           zFract="0.34425541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22016"
                           xFract="0.37251169"
                           y3="2.25134"
                           yFract="0.50195758"
                           z3="9.65281"
                           zFract="0.44207424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88883"
                           xFract="0.90667736"
                           y3="2.08716"
                           yFract="0.4653521"
                           z3="8.60027"
                           zFract="0.38502113"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13282"
                           xFract="0.76018962"
                           y3="3.83085"
                           yFract="0.8541243"
                           z3="11.38434"
                           zFract="0.5126727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43126"
                           xFract="0.64677457"
                           y3="3.63081"
                           yFract="0.80952349"
                           z3="11.29579"
                           zFract="0.51085605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99291"
                           xFract="0.12293208"
                           y3="0.62151"
                           yFract="0.13857154"
                           z3="5.41488"
                           zFract="0.25140633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28783"
                           xFract="0.12299014"
                           y3="2.87509"
                           yFract="0.64102856"
                           z3="5.50493"
                           zFract="0.24815192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56835"
                           xFract="0.61894698"
                           y3="0.63855"
                           yFract="0.14237077"
                           z3="5.55312"
                           zFract="0.25046437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84771"
                           xFract="0.61839912"
                           y3="2.8705"
                           yFract="0.64000517"
                           z3="5.64561"
                           zFract="0.24740602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09628"
                           xFract="0.26006354"
                           y3="1.30745"
                           yFract="0.29150837"
                           z3="7.66353"
                           zFract="0.35309987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.36962"
                           xFract="0.25290979"
                           y3="3.5884"
                           yFract="0.80006778"
                           z3="7.74145"
                           zFract="0.34929009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65087"
                           xFract="0.75398557"
                           y3="1.30704"
                           yFract="0.29141695"
                           z3="7.76196"
                           zFract="0.35037019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96132"
                           xFract="0.75411399"
                           y3="3.58702"
                           yFract="0.7997601"
                           z3="7.79325"
                           zFract="0.34425637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22193"
                           xFract="0.37319928"
                           y3="2.24823"
                           yFract="0.50126418"
                           z3="9.65392"
                           zFract="0.44212666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88949"
                           xFract="0.90681606"
                           y3="2.08706"
                           yFract="0.4653298"
                           z3="8.60262"
                           zFract="0.3851302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13496"
                           xFract="0.7607033"
                           y3="3.82995"
                           yFract="0.85392364"
                           z3="11.38985"
                           zFract="0.51292782"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43194"
                           xFract="0.64710373"
                           y3="3.62903"
                           yFract="0.80912662"
                           z3="11.30127"
                           zFract="0.51111544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99101"
                           xFract="0.12245369"
                           y3="0.62251"
                           yFract="0.1387945"
                           z3="5.41868"
                           zFract="0.25158931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28957"
                           xFract="0.12335096"
                           y3="2.87487"
                           yFract="0.64097951"
                           z3="5.50365"
                           zFract="0.24808691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56918"
                           xFract="0.61883645"
                           y3="0.64099"
                           yFract="0.14291479"
                           z3="5.54962"
                           zFract="0.25029287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84636"
                           xFract="0.61791267"
                           y3="2.87253"
                           yFract="0.64045778"
                           z3="5.64711"
                           zFract="0.24747725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09268"
                           xFract="0.2594342"
                           y3="1.30685"
                           yFract="0.29137459"
                           z3="7.65708"
                           zFract="0.35280715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37103"
                           xFract="0.25269482"
                           y3="3.59279"
                           yFract="0.80104657"
                           z3="7.73708"
                           zFract="0.34907265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65486"
                           xFract="0.75465811"
                           y3="1.30793"
                           yFract="0.29161539"
                           z3="7.7657"
                           zFract="0.35053353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96372"
                           xFract="0.75486119"
                           y3="3.58447"
                           yFract="0.79919155"
                           z3="7.79337"
                           zFract="0.34425936"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22725"
                           xFract="0.37526289"
                           y3="2.23891"
                           yFract="0.4991862"
                           z3="9.65723"
                           zFract="0.44228294"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89147"
                           xFract="0.90723439"
                           y3="2.08674"
                           yFract="0.46525845"
                           z3="8.60969"
                           zFract="0.38545836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14139"
                           xFract="0.76224517"
                           y3="3.82726"
                           yFract="0.85332388"
                           z3="11.40639"
                           zFract="0.51369362"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4340"
                           xFract="0.64809617"
                           y3="3.62368"
                           yFract="0.80793379"
                           z3="11.31769"
                           zFract="0.51189263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98721"
                           xFract="0.1214958"
                           y3="0.62452"
                           yFract="0.13924265"
                           z3="5.42628"
                           zFract="0.25195526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29304"
                           xFract="0.12407179"
                           y3="2.87442"
                           yFract="0.64087917"
                           z3="5.50109"
                           zFract="0.24795695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57082"
                           xFract="0.61861153"
                           y3="0.64587"
                           yFract="0.14400284"
                           z3="5.54261"
                           zFract="0.24994947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84364"
                           xFract="0.6169359"
                           y3="2.87659"
                           yFract="0.641363"
                           z3="5.65011"
                           zFract="0.24761977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08548"
                           xFract="0.2581755"
                           y3="1.30565"
                           yFract="0.29110704"
                           z3="7.64419"
                           zFract="0.35222217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37386"
                           xFract="0.25226904"
                           y3="3.60155"
                           yFract="0.8029997"
                           z3="7.72833"
                           zFract="0.34863729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66284"
                           xFract="0.75600319"
                           y3="1.30971"
                           yFract="0.29201225"
                           z3="7.7732"
                           zFract="0.35086116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96853"
                           xFract="0.75635641"
                           y3="3.57938"
                           yFract="0.79805669"
                           z3="7.79362"
                           zFract="0.34426577"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23788"
                           xFract="0.37938818"
                           y3="2.22027"
                           yFract="0.49503023"
                           z3="9.66385"
                           zFract="0.44259553"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89543"
                           xFract="0.90806995"
                           y3="2.08611"
                           yFract="0.46511799"
                           z3="8.62382"
                           zFract="0.38611421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15425"
                           xFract="0.76532889"
                           y3="3.82188"
                           yFract="0.85212436"
                           z3="11.43946"
                           zFract="0.51522473"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43811"
                           xFract="0.65007912"
                           y3="3.61298"
                           yFract="0.80554812"
                           z3="11.35055"
                           zFract="0.51344798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98978"
                           xFract="0.1221437"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="5.42115"
                           zFract="0.25170823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2907"
                           xFract="0.12358608"
                           y3="2.87472"
                           yFract="0.64094606"
                           z3="5.50281"
                           zFract="0.2480443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56971"
                           xFract="0.61876233"
                           y3="0.64258"
                           yFract="0.1432693"
                           z3="5.54734"
                           zFract="0.25018119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84548"
                           xFract="0.61759594"
                           y3="2.87385"
                           yFract="0.64075209"
                           z3="5.64808"
                           zFract="0.24752332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09034"
                           xFract="0.25902512"
                           y3="1.30646"
                           yFract="0.29128764"
                           z3="7.65289"
                           zFract="0.352617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37195"
                           xFract="0.25255615"
                           y3="3.59564"
                           yFract="0.80168201"
                           z3="7.73423"
                           zFract="0.34893086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65745"
                           xFract="0.75509442"
                           y3="1.30851"
                           yFract="0.2917447"
                           z3="7.76814"
                           zFract="0.35064014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96528"
                           xFract="0.75534604"
                           y3="3.58282"
                           yFract="0.79882367"
                           z3="7.79345"
                           zFract="0.34426138"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2307"
                           xFract="0.37660292"
                           y3="2.23285"
                           yFract="0.49783506"
                           z3="9.65938"
                           zFract="0.44238448"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89276"
                           xFract="0.90750711"
                           y3="2.08653"
                           yFract="0.46521163"
                           z3="8.61428"
                           zFract="0.38567141"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14557"
                           xFract="0.76324764"
                           y3="3.82551"
                           yFract="0.8529337"
                           z3="11.41713"
                           zFract="0.51419086"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43533"
                           xFract="0.64873868"
                           y3="3.62021"
                           yFract="0.80716012"
                           z3="11.32837"
                           zFract="0.51239815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98937"
                           xFract="0.12202668"
                           y3="0.6235"
                           yFract="0.13901523"
                           z3="5.4218"
                           zFract="0.2517395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29115"
                           xFract="0.12367419"
                           y3="2.87471"
                           yFract="0.64094383"
                           z3="5.5025"
                           zFract="0.2480284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56988"
                           xFract="0.61873633"
                           y3="0.64311"
                           yFract="0.14338747"
                           z3="5.54661"
                           zFract="0.25014539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84536"
                           xFract="0.61752054"
                           y3="2.87432"
                           yFract="0.64085688"
                           z3="5.64839"
                           zFract="0.2475375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0898"
                           xFract="0.25891406"
                           y3="1.30652"
                           yFract="0.29130101"
                           z3="7.65138"
                           zFract="0.35254726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37243"
                           xFract="0.25257676"
                           y3="3.59629"
                           yFract="0.80182693"
                           z3="7.7333"
                           zFract="0.34888454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65833"
                           xFract="0.75522568"
                           y3="1.30886"
                           yFract="0.29182274"
                           z3="7.76896"
                           zFract="0.35067567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96591"
                           xFract="0.75552781"
                           y3="3.58228"
                           yFract="0.79870327"
                           z3="7.79336"
                           zFract="0.34425622"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23194"
                           xFract="0.37708143"
                           y3="2.2307"
                           yFract="0.4973557"
                           z3="9.65972"
                           zFract="0.44240052"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89331"
                           xFract="0.90764565"
                           y3="2.08624"
                           yFract="0.46514697"
                           z3="8.61566"
                           zFract="0.38573537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14535"
                           xFract="0.76331839"
                           y3="3.82449"
                           yFract="0.85270628"
                           z3="11.42055"
                           zFract="0.51435445"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43719"
                           xFract="0.64917824"
                           y3="3.61949"
                           yFract="0.80699959"
                           z3="11.33217"
                           zFract="0.51257315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98863"
                           xFract="0.12181476"
                           y3="0.62412"
                           yFract="0.13915347"
                           z3="5.42299"
                           zFract="0.2517967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29197"
                           xFract="0.12383494"
                           y3="2.87469"
                           yFract="0.64093937"
                           z3="5.50192"
                           zFract="0.24799872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5702"
                           xFract="0.61868936"
                           y3="0.64409"
                           yFract="0.14360597"
                           z3="5.54529"
                           zFract="0.2500806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84516"
                           xFract="0.61738636"
                           y3="2.87518"
                           yFract="0.64104862"
                           z3="5.64895"
                           zFract="0.24756304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08882"
                           xFract="0.25871016"
                           y3="1.30665"
                           yFract="0.29133"
                           z3="7.64862"
                           zFract="0.35241974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37331"
                           xFract="0.25261584"
                           y3="3.59747"
                           yFract="0.80209002"
                           z3="7.7316"
                           zFract="0.34879988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65993"
                           xFract="0.75546281"
                           y3="1.30951"
                           yFract="0.29196766"
                           z3="7.77046"
                           zFract="0.3507407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96706"
                           xFract="0.75585786"
                           y3="3.58131"
                           yFract="0.798487"
                           z3="7.7932"
                           zFract="0.34424698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2342"
                           xFract="0.37795594"
                           y3="2.22676"
                           yFract="0.49647724"
                           z3="9.66034"
                           zFract="0.44242982"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89433"
                           xFract="0.9079006"
                           y3="2.08572"
                           yFract="0.46503104"
                           z3="8.61819"
                           zFract="0.38585259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14495"
                           xFract="0.76344875"
                           y3="3.82262"
                           yFract="0.85228935"
                           z3="11.42678"
                           zFract="0.51465247"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44057"
                           xFract="0.64997496"
                           y3="3.6182"
                           yFract="0.80671197"
                           z3="11.33909"
                           zFract="0.51289183"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98715"
                           xFract="0.12139202"
                           y3="0.62535"
                           yFract="0.13942771"
                           z3="5.42537"
                           zFract="0.25191114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29361"
                           xFract="0.12415756"
                           y3="2.87464"
                           yFract="0.64092822"
                           z3="5.50076"
                           zFract="0.24793938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57083"
                           xFract="0.61859458"
                           y3="0.64604"
                           yFract="0.14404074"
                           z3="5.54264"
                           zFract="0.24995057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84476"
                           xFract="0.617118"
                           y3="2.8769"
                           yFract="0.64143211"
                           z3="5.65007"
                           zFract="0.24761413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08686"
                           xFract="0.25830458"
                           y3="1.30689"
                           yFract="0.29138351"
                           z3="7.64311"
                           zFract="0.3521652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37507"
                           xFract="0.25269177"
                           y3="3.59985"
                           yFract="0.80262067"
                           z3="7.72819"
                           zFract="0.34863004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66313"
                           xFract="0.75593819"
                           y3="1.3108"
                           yFract="0.29225528"
                           z3="7.77347"
                           zFract="0.35087123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96935"
                           xFract="0.75651716"
                           y3="3.57936"
                           yFract="0.79805223"
                           z3="7.79288"
                           zFract="0.34422854"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23872"
                           xFract="0.37970495"
                           y3="2.21888"
                           yFract="0.49472032"
                           z3="9.66158"
                           zFract="0.4424884"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89636"
                           xFract="0.90841078"
                           y3="2.08466"
                           yFract="0.4647947"
                           z3="8.62326"
                           zFract="0.38608755"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14415"
                           xFract="0.76371057"
                           y3="3.81887"
                           yFract="0.85145325"
                           z3="11.43925"
                           zFract="0.515249"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44733"
                           xFract="0.65157063"
                           y3="3.6156"
                           yFract="0.80613228"
                           z3="11.35295"
                           zFract="0.51353016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98776"
                           xFract="0.1215666"
                           y3="0.62484"
                           yFract="0.139314"
                           z3="5.42439"
                           zFract="0.25186402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29294"
                           xFract="0.1240258"
                           y3="2.87466"
                           yFract="0.64093268"
                           z3="5.50123"
                           zFract="0.24796344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57057"
                           xFract="0.61863317"
                           y3="0.64524"
                           yFract="0.14386237"
                           z3="5.54373"
                           zFract="0.25000405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84492"
                           xFract="0.61722779"
                           y3="2.87619"
                           yFract="0.64127381"
                           z3="5.64961"
                           zFract="0.24759317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08767"
                           xFract="0.25847228"
                           y3="1.30679"
                           yFract="0.29136121"
                           z3="7.64538"
                           zFract="0.35227006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37434"
                           xFract="0.25265948"
                           y3="3.59887"
                           yFract="0.80240217"
                           z3="7.72959"
                           zFract="0.34869979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66181"
                           xFract="0.75574186"
                           y3="1.31027"
                           yFract="0.29213711"
                           z3="7.77223"
                           zFract="0.35081746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96841"
                           xFract="0.75624658"
                           y3="3.58016"
                           yFract="0.79823059"
                           z3="7.79301"
                           zFract="0.34423605"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23686"
                           xFract="0.37898441"
                           y3="2.22213"
                           yFract="0.49544494"
                           z3="9.66107"
                           zFract="0.44246429"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89552"
                           xFract="0.90820063"
                           y3="2.08509"
                           yFract="0.46489057"
                           z3="8.62117"
                           zFract="0.38599071"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14448"
                           xFract="0.76360333"
                           y3="3.82041"
                           yFract="0.85179661"
                           z3="11.43412"
                           zFract="0.5150036"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44455"
                           xFract="0.65091434"
                           y3="3.61667"
                           yFract="0.80637084"
                           z3="11.34724"
                           zFract="0.51326717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98758"
                           xFract="0.12148404"
                           y3="0.62527"
                           yFract="0.13940987"
                           z3="5.42411"
                           zFract="0.25185062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29315"
                           xFract="0.12405085"
                           y3="2.8748"
                           yFract="0.6409639"
                           z3="5.5010"
                           zFract="0.24795175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57067"
                           xFract="0.61863584"
                           y3="0.64539"
                           yFract="0.14389582"
                           z3="5.54368"
                           zFract="0.25000116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84528"
                           xFract="0.61726407"
                           y3="2.87649"
                           yFract="0.6413407"
                           z3="5.64968"
                           zFract="0.24759493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08818"
                           xFract="0.25852201"
                           y3="1.30723"
                           yFract="0.29145931"
                           z3="7.64463"
                           zFract="0.35223249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37484"
                           xFract="0.25282167"
                           y3="3.59828"
                           yFract="0.80227062"
                           z3="7.72949"
                           zFract="0.34869462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6619"
                           xFract="0.75571484"
                           y3="1.31067"
                           yFract="0.29222629"
                           z3="7.77269"
                           zFract="0.35083822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96895"
                           xFract="0.75635431"
                           y3="3.58013"
                           yFract="0.7982239"
                           z3="7.79275"
                           zFract="0.34422228"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23763"
                           xFract="0.37927988"
                           y3="2.22081"
                           yFract="0.49515063"
                           z3="9.66023"
                           zFract="0.44242467"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89614"
                           xFract="0.90836936"
                           y3="2.08465"
                           yFract="0.46479247"
                           z3="8.62162"
                           zFract="0.38601087"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14472"
                           xFract="0.76369748"
                           y3="3.81998"
                           yFract="0.85170073"
                           z3="11.43609"
                           zFract="0.51509651"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44488"
                           xFract="0.651037"
                           y3="3.61614"
                           yFract="0.80625268"
                           z3="11.34934"
                           zFract="0.51336611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98705"
                           xFract="0.12123942"
                           y3="0.62655"
                           yFract="0.13969526"
                           z3="5.42326"
                           zFract="0.25180994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29379"
                           xFract="0.12412794"
                           y3="2.87522"
                           yFract="0.64105754"
                           z3="5.50029"
                           zFract="0.24791573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57096"
                           xFract="0.61864082"
                           y3="0.64585"
                           yFract="0.14399838"
                           z3="5.54354"
                           zFract="0.24999295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84636"
                           xFract="0.61737513"
                           y3="2.87737"
                           yFract="0.6415369"
                           z3="5.64988"
                           zFract="0.24759977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0897"
                           xFract="0.25866927"
                           y3="1.30855"
                           yFract="0.29175362"
                           z3="7.64237"
                           zFract="0.35211934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37634"
                           xFract="0.25330824"
                           y3="3.59651"
                           yFract="0.80187598"
                           z3="7.72917"
                           zFract="0.34867816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66216"
                           xFract="0.75563072"
                           y3="1.31188"
                           yFract="0.29249608"
                           z3="7.77407"
                           zFract="0.35090051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97058"
                           xFract="0.75668054"
                           y3="3.58003"
                           yFract="0.79820161"
                           z3="7.79198"
                           zFract="0.34418144"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23993"
                           xFract="0.38016323"
                           y3="2.21686"
                           yFract="0.49426994"
                           z3="9.6577"
                           zFract="0.44230534"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89797"
                           xFract="0.90887086"
                           y3="2.08332"
                           yFract="0.46449593"
                           z3="8.62297"
                           zFract="0.38607147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14545"
                           xFract="0.76398077"
                           y3="3.8187"
                           yFract="0.85141535"
                           z3="11.4420"
                           zFract="0.51537519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44586"
                           xFract="0.65140305"
                           y3="3.61455"
                           yFract="0.80589817"
                           z3="11.35563"
                           zFract="0.51366251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.9860"
                           xFract="0.12075099"
                           y3="0.62912"
                           yFract="0.14026826"
                           z3="5.42157"
                           zFract="0.25172899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29506"
                           xFract="0.12428018"
                           y3="2.87606"
                           yFract="0.64124483"
                           z3="5.49887"
                           zFract="0.24784371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57154"
                           xFract="0.61865077"
                           y3="0.64677"
                           yFract="0.1442035"
                           z3="5.54326"
                           zFract="0.24997654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84852"
                           xFract="0.61759614"
                           y3="2.87914"
                           yFract="0.64193154"
                           z3="5.65028"
                           zFract="0.24760944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09275"
                           xFract="0.2589635"
                           y3="1.31121"
                           yFract="0.29234669"
                           z3="7.63785"
                           zFract="0.35189298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37933"
                           xFract="0.25427946"
                           y3="3.59297"
                           yFract="0.8010867"
                           z3="7.72852"
                           zFract="0.3486448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66269"
                           xFract="0.7554633"
                           y3="1.31431"
                           yFract="0.29303787"
                           z3="7.77682"
                           zFract="0.35102459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97384"
                           xFract="0.75733301"
                           y3="3.57983"
                           yFract="0.79815702"
                           z3="7.79043"
                           zFract="0.34409929"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24454"
                           xFract="0.38193298"
                           y3="2.20895"
                           yFract="0.49250633"
                           z3="9.65264"
                           zFract="0.44206667"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90165"
                           xFract="0.90987774"
                           y3="2.08066"
                           yFract="0.46390286"
                           z3="8.62567"
                           zFract="0.38619259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14692"
                           xFract="0.7645504"
                           y3="3.81613"
                           yFract="0.85084234"
                           z3="11.45382"
                           zFract="0.51593255"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44784"
                           xFract="0.65214013"
                           y3="3.61136"
                           yFract="0.80518693"
                           z3="11.36821"
                           zFract="0.51425527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98388"
                           xFract="0.11977138"
                           y3="0.63425"
                           yFract="0.14141205"
                           z3="5.41819"
                           zFract="0.25156717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29761"
                           xFract="0.12458547"
                           y3="2.87775"
                           yFract="0.64162163"
                           z3="5.49604"
                           zFract="0.24770009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57269"
                           xFract="0.61866763"
                           y3="0.64862"
                           yFract="0.14461597"
                           z3="5.5427"
                           zFract="0.24994373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85284"
                           xFract="0.61803705"
                           y3="2.88269"
                           yFract="0.64272305"
                           z3="5.65108"
                           zFract="0.24762877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09886"
                           xFract="0.25955611"
                           y3="1.31651"
                           yFract="0.29352838"
                           z3="7.62882"
                           zFract="0.35144074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38532"
                           xFract="0.25622493"
                           y3="3.58588"
                           yFract="0.79950592"
                           z3="7.72724"
                           zFract="0.348579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66374"
                           xFract="0.75512764"
                           y3="1.31916"
                           yFract="0.29411922"
                           z3="7.78233"
                           zFract="0.35127325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98037"
                           xFract="0.75863987"
                           y3="3.57943"
                           yFract="0.79806783"
                           z3="7.78734"
                           zFract="0.34393542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.25375"
                           xFract="0.38547054"
                           y3="2.19313"
                           yFract="0.48897911"
                           z3="9.64253"
                           zFract="0.44158984"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9090"
                           xFract="0.91189067"
                           y3="2.07533"
                           yFract="0.46271449"
                           z3="8.63106"
                           zFract="0.38643442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14984"
                           xFract="0.76568467"
                           y3="3.8110"
                           yFract="0.84969856"
                           z3="11.47746"
                           zFract="0.51704731"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45178"
                           xFract="0.65360931"
                           y3="3.60499"
                           yFract="0.80376668"
                           z3="11.39337"
                           zFract="0.51544082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98389"
                           xFract="0.11966336"
                           y3="0.63524"
                           yFract="0.14163278"
                           z3="5.41658"
                           zFract="0.25148958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29893"
                           xFract="0.12463631"
                           y3="2.87959"
                           yFract="0.64203187"
                           z3="5.49496"
                           zFract="0.24764229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57357"
                           xFract="0.61878334"
                           y3="0.64911"
                           yFract="0.14472522"
                           z3="5.54411"
                           zFract="0.25000685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85464"
                           xFract="0.61826954"
                           y3="2.88373"
                           yFract="0.64295493"
                           z3="5.64999"
                           zFract="0.24757045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10122"
                           xFract="0.26005457"
                           y3="1.31613"
                           yFract="0.29344365"
                           z3="7.62543"
                           zFract="0.35127472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38835"
                           xFract="0.25678406"
                           y3="3.58612"
                           yFract="0.79955943"
                           z3="7.72601"
                           zFract="0.34851187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66647"
                           xFract="0.75579426"
                           y3="1.31791"
                           yFract="0.29384052"
                           z3="7.7823"
                           zFract="0.35126605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98337"
                           xFract="0.75917321"
                           y3="3.57985"
                           yFract="0.79816148"
                           z3="7.78692"
                           zFract="0.34390626"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.25695"
                           xFract="0.38675557"
                           y3="2.18713"
                           yFract="0.48764136"
                           z3="9.64045"
                           zFract="0.44149255"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91357"
                           xFract="0.91292412"
                           y3="2.07398"
                           yFract="0.46241349"
                           z3="8.62969"
                           zFract="0.3863589"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15531"
                           xFract="0.76681437"
                           y3="3.81035"
                           yFract="0.84955364"
                           z3="11.48693"
                           zFract="0.51747912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44764"
                           xFract="0.65324874"
                           y3="3.60103"
                           yFract="0.80288376"
                           z3="11.40233"
                           zFract="0.51588184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98389"
                           xFract="0.11969557"
                           y3="0.63495"
                           yFract="0.14156812"
                           z3="5.41705"
                           zFract="0.25151223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29855"
                           xFract="0.12462282"
                           y3="2.87905"
                           yFract="0.64191148"
                           z3="5.49528"
                           zFract="0.24765938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57331"
                           xFract="0.61874974"
                           y3="0.64896"
                           yFract="0.14469178"
                           z3="5.5437"
                           zFract="0.24998852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85411"
                           xFract="0.6182015"
                           y3="2.88342"
                           yFract="0.64288581"
                           z3="5.65031"
                           zFract="0.24758758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10053"
                           xFract="0.25990895"
                           y3="1.31624"
                           yFract="0.29346818"
                           z3="7.62642"
                           zFract="0.35132321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38746"
                           xFract="0.25661977"
                           y3="3.58605"
                           yFract="0.79954382"
                           z3="7.72637"
                           zFract="0.34853153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66567"
                           xFract="0.7555985"
                           y3="1.31828"
                           yFract="0.29392302"
                           z3="7.78231"
                           zFract="0.35126821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98249"
                           xFract="0.75901641"
                           y3="3.57973"
                           yFract="0.79813472"
                           z3="7.78704"
                           zFract="0.34391466"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.25601"
                           xFract="0.38637837"
                           y3="2.18889"
                           yFract="0.48803376"
                           z3="9.64106"
                           zFract="0.44152109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91223"
                           xFract="0.91262063"
                           y3="2.07438"
                           yFract="0.46250268"
                           z3="8.6301"
                           zFract="0.38638143"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15371"
                           xFract="0.76648394"
                           y3="3.81054"
                           yFract="0.849596"
                           z3="11.48415"
                           zFract="0.51735234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44886"
                           xFract="0.65335576"
                           y3="3.60219"
                           yFract="0.80314239"
                           z3="11.3997"
                           zFract="0.51575238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98427"
                           xFract="0.11973683"
                           y3="0.63524"
                           yFract="0.14163278"
                           z3="5.41594"
                           zFract="0.25145831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29954"
                           xFract="0.12464651"
                           y3="2.88056"
                           yFract="0.64224814"
                           z3="5.49462"
                           zFract="0.24762288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57401"
                           xFract="0.61885175"
                           y3="0.64926"
                           yFract="0.14475867"
                           z3="5.54502"
                           zFract="0.25004824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85528"
                           xFract="0.61836883"
                           y3="2.88395"
                           yFract="0.64300398"
                           z3="5.6492"
                           zFract="0.24753098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10209"
                           xFract="0.26033494"
                           y3="1.31512"
                           yFract="0.29321846"
                           z3="7.62431"
                           zFract="0.35122109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38968"
                           xFract="0.25692569"
                           y3="3.58716"
                           yFract="0.79979131"
                           z3="7.72534"
                           zFract="0.3484747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66829"
                           xFract="0.75630605"
                           y3="1.31647"
                           yFract="0.29351946"
                           z3="7.78152"
                           zFract="0.35122642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98459"
                           xFract="0.75938797"
                           y3="3.58004"
                           yFract="0.79820384"
                           z3="7.78711"
                           zFract="0.34391138"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.25806"
                           xFract="0.3871934"
                           y3="2.18512"
                           yFract="0.48719321"
                           z3="9.64037"
                           zFract="0.44148893"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91573"
                           xFract="0.91336059"
                           y3="2.07381"
                           yFract="0.46237559"
                           z3="8.62795"
                           zFract="0.38627091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15396"
                           xFract="0.76668554"
                           y3="3.80916"
                           yFract="0.84928831"
                           z3="11.48984"
                           zFract="0.51762221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44899"
                           xFract="0.65356748"
                           y3="3.60051"
                           yFract="0.80276782"
                           z3="11.40582"
                           zFract="0.51604337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98541"
                           xFract="0.11985949"
                           y3="0.63612"
                           yFract="0.14182898"
                           z3="5.41259"
                           zFract="0.2512956"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30252"
                           xFract="0.1247173"
                           y3="2.88511"
                           yFract="0.64326261"
                           z3="5.49265"
                           zFract="0.2475138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57611"
                           xFract="0.61915778"
                           y3="0.65016"
                           yFract="0.14495933"
                           z3="5.54898"
                           zFract="0.25022739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8588"
                           xFract="0.61887498"
                           y3="2.88552"
                           yFract="0.64335402"
                           z3="5.64587"
                           zFract="0.2473612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10677"
                           xFract="0.26161067"
                           y3="1.31178"
                           yFract="0.29247378"
                           z3="7.61795"
                           zFract="0.35091329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39633"
                           xFract="0.25784149"
                           y3="3.59049"
                           yFract="0.80053376"
                           z3="7.72224"
                           zFract="0.34830379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67613"
                           xFract="0.75842371"
                           y3="1.31105"
                           yFract="0.29231102"
                           z3="7.77915"
                           zFract="0.35110111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99087"
                           xFract="0.76049657"
                           y3="3.58099"
                           yFract="0.79841565"
                           z3="7.78732"
                           zFract="0.34390157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.26422"
                           xFract="0.38964264"
                           y3="2.17379"
                           yFract="0.48466708"
                           z3="9.63829"
                           zFract="0.44139201"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92624"
                           xFract="0.91558017"
                           y3="2.07212"
                           yFract="0.46199879"
                           z3="8.62153"
                           zFract="0.3859407"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15471"
                           xFract="0.76729033"
                           y3="3.80502"
                           yFract="0.84836526"
                           z3="11.50692"
                           zFract="0.51843227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44938"
                           xFract="0.65420374"
                           y3="3.59546"
                           yFract="0.80164187"
                           z3="11.42418"
                           zFract="0.51691634"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98771"
                           xFract="0.12010979"
                           y3="0.63787"
                           yFract="0.14221916"
                           z3="5.4059"
                           zFract="0.25097061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30849"
                           xFract="0.12486303"
                           y3="2.89419"
                           yFract="0.64528708"
                           z3="5.4887"
                           zFract="0.24729516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5803"
                           xFract="0.61976792"
                           y3="0.65196"
                           yFract="0.14536066"
                           z3="5.5569"
                           zFract="0.25058572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86582"
                           xFract="0.61988342"
                           y3="2.88866"
                           yFract="0.64405412"
                           z3="5.63919"
                           zFract="0.24702074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11614"
                           xFract="0.26416628"
                           y3="1.30508"
                           yFract="0.29097995"
                           z3="7.60523"
                           zFract="0.3502977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40963"
                           xFract="0.25967309"
                           y3="3.59715"
                           yFract="0.80201868"
                           z3="7.71603"
                           zFract="0.34796149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69181"
                           xFract="0.76265902"
                           y3="1.30021"
                           yFract="0.28989414"
                           z3="7.77442"
                           zFract="0.35085095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00344"
                           xFract="0.7627157"
                           y3="3.58289"
                           yFract="0.79883927"
                           z3="7.78772"
                           zFract="0.34388099"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.27653"
                           xFract="0.39453697"
                           y3="2.15115"
                           yFract="0.47961927"
                           z3="9.63413"
                           zFract="0.44119816"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94726"
                           xFract="0.92001934"
                           y3="2.06874"
                           yFract="0.46124518"
                           z3="8.60867"
                           zFract="0.38527935"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15622"
                           xFract="0.76850186"
                           y3="3.79674"
                           yFract="0.84651916"
                           z3="11.54107"
                           zFract="0.5200519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45017"
                           xFract="0.65547598"
                           y3="3.58538"
                           yFract="0.79939444"
                           z3="11.4609"
                           zFract="0.51866223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98934"
                           xFract="0.12034495"
                           y3="0.63859"
                           yFract="0.14237969"
                           z3="5.40393"
                           zFract="0.25087182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30996"
                           xFract="0.12501283"
                           y3="2.8954"
                           yFract="0.64555686"
                           z3="5.48813"
                           zFract="0.24726203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58131"
                           xFract="0.61984768"
                           y3="0.6530"
                           yFract="0.14559254"
                           z3="5.55712"
                           zFract="0.25059144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86756"
                           xFract="0.62016872"
                           y3="2.88912"
                           yFract="0.64415668"
                           z3="5.63847"
                           zFract="0.246981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12001"
                           xFract="0.26502774"
                           y3="1.30406"
                           yFract="0.29075253"
                           z3="7.60274"
                           zFract="0.35017084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41342"
                           xFract="0.26050132"
                           y3="3.59629"
                           yFract="0.80182693"
                           z3="7.71529"
                           zFract="0.3479171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69591"
                           xFract="0.7635905"
                           y3="1.29896"
                           yFract="0.28961544"
                           z3="7.77355"
                           zFract="0.35080019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00665"
                           xFract="0.76343957"
                           y3="3.58196"
                           yFract="0.79863192"
                           z3="7.78804"
                           zFract="0.34388837"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28004"
                           xFract="0.39579308"
                           y3="2.14595"
                           yFract="0.47845989"
                           z3="9.63201"
                           zFract="0.44109676"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95217"
                           xFract="0.92101301"
                           y3="2.06834"
                           yFract="0.461156"
                           z3="8.60479"
                           zFract="0.38508291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15324"
                           xFract="0.76828558"
                           y3="3.7935"
                           yFract="0.84579677"
                           z3="11.54965"
                           zFract="0.52047046"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45344"
                           xFract="0.65630586"
                           y3="3.5836"
                           yFract="0.79899757"
                           z3="11.47092"
                           zFract="0.51912821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.98966"
                           xFract="0.12039016"
                           y3="0.63874"
                           yFract="0.14241313"
                           z3="5.40354"
                           zFract="0.25085226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31025"
                           xFract="0.12504113"
                           y3="2.89565"
                           yFract="0.6456126"
                           z3="5.48802"
                           zFract="0.24725559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58151"
                           xFract="0.61986413"
                           y3="0.6532"
                           yFract="0.14563713"
                           z3="5.55717"
                           zFract="0.25059288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8679"
                           xFract="0.62022446"
                           y3="2.88921"
                           yFract="0.64417674"
                           z3="5.63833"
                           zFract="0.24697327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12078"
                           xFract="0.26519882"
                           y3="1.30386"
                           yFract="0.29070794"
                           z3="7.60225"
                           zFract="0.35014585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41417"
                           xFract="0.2606652"
                           y3="3.59612"
                           yFract="0.80178903"
                           z3="7.71514"
                           zFract="0.34790815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69673"
                           xFract="0.76377679"
                           y3="1.29871"
                           yFract="0.2895597"
                           z3="7.77338"
                           zFract="0.35079022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00729"
                           xFract="0.76358329"
                           y3="3.58178"
                           yFract="0.79859179"
                           z3="7.78811"
                           zFract="0.34389012"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28074"
                           xFract="0.39604391"
                           y3="2.14491"
                           yFract="0.47822801"
                           z3="9.63159"
                           zFract="0.44107667"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95315"
                           xFract="0.92121136"
                           y3="2.06826"
                           yFract="0.46113816"
                           z3="8.60401"
                           zFract="0.38504344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15265"
                           xFract="0.7682437"
                           y3="3.79285"
                           yFract="0.84565184"
                           z3="11.55136"
                           zFract="0.52055387"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4541"
                           xFract="0.65647233"
                           y3="3.58325"
                           yFract="0.79891954"
                           z3="11.47292"
                           zFract="0.51922119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99128"
                           xFract="0.12065115"
                           y3="0.63921"
                           yFract="0.14251793"
                           z3="5.40275"
                           zFract="0.25080955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31072"
                           xFract="0.12521974"
                           y3="2.89486"
                           yFract="0.64543647"
                           z3="5.48829"
                           zFract="0.24726828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58188"
                           xFract="0.61984348"
                           y3="0.65403"
                           yFract="0.14582219"
                           z3="5.55532"
                           zFract="0.2505032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86841"
                           xFract="0.62034749"
                           y3="2.88899"
                           yFract="0.64412769"
                           z3="5.63923"
                           zFract="0.2470146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12359"
                           xFract="0.26570209"
                           y3="1.30422"
                           yFract="0.29078821"
                           z3="7.60216"
                           zFract="0.35013289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41585"
                           xFract="0.26131429"
                           y3="3.5932"
                           yFract="0.80113799"
                           z3="7.71568"
                           zFract="0.34793364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69814"
                           xFract="0.76392944"
                           y3="1.29979"
                           yFract="0.2898005"
                           z3="7.77336"
                           zFract="0.35078341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00843"
                           xFract="0.7639825"
                           y3="3.58017"
                           yFract="0.79823282"
                           z3="7.78823"
                           zFract="0.34389518"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28238"
                           xFract="0.39647648"
                           y3="2.14387"
                           yFract="0.47799613"
                           z3="9.62999"
                           zFract="0.44099824"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9543"
                           xFract="0.92140148"
                           y3="2.06855"
                           yFract="0.46120282"
                           z3="8.60228"
                           zFract="0.38495807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15307"
                           xFract="0.76841597"
                           y3="3.79203"
                           yFract="0.84546902"
                           z3="11.55473"
                           zFract="0.52071292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4535"
                           xFract="0.65649738"
                           y3="3.58198"
                           yFract="0.79863638"
                           z3="11.47647"
                           zFract="0.51939242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99437"
                           xFract="0.12114858"
                           y3="0.64011"
                           yFract="0.14271859"
                           z3="5.40124"
                           zFract="0.25072793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31162"
                           xFract="0.12555811"
                           y3="2.89338"
                           yFract="0.64510649"
                           z3="5.4888"
                           zFract="0.2472922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58258"
                           xFract="0.61980333"
                           y3="0.65561"
                           yFract="0.14617446"
                           z3="5.5518"
                           zFract="0.25033258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86938"
                           xFract="0.62058277"
                           y3="2.88856"
                           yFract="0.64403182"
                           z3="5.64093"
                           zFract="0.24709267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12893"
                           xFract="0.26666006"
                           y3="1.30489"
                           yFract="0.29093759"
                           z3="7.60199"
                           zFract="0.35010835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41903"
                           xFract="0.26254325"
                           y3="3.58767"
                           yFract="0.79990502"
                           z3="7.7167"
                           zFract="0.34798179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70083"
                           xFract="0.76422182"
                           y3="1.30184"
                           yFract="0.29025756"
                           z3="7.77333"
                           zFract="0.35077081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0106"
                           xFract="0.76474076"
                           y3="3.57712"
                           yFract="0.7975528"
                           z3="7.78845"
                           zFract="0.34390438"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28549"
                           xFract="0.39729652"
                           y3="2.1419"
                           yFract="0.4775569"
                           z3="9.62696"
                           zFract="0.44084969"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95648"
                           xFract="0.92176185"
                           y3="2.0691"
                           yFract="0.46132545"
                           z3="8.59899"
                           zFract="0.38479574"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15388"
                           xFract="0.76874471"
                           y3="3.79048"
                           yFract="0.84512343"
                           z3="11.56112"
                           zFract="0.52101446"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45238"
                           xFract="0.65654851"
                           y3="3.57957"
                           yFract="0.79809905"
                           z3="11.4832"
                           zFract="0.51971699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00053"
                           xFract="0.12213958"
                           y3="0.64191"
                           yFract="0.14311992"
                           z3="5.39823"
                           zFract="0.25056523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31342"
                           xFract="0.12623484"
                           y3="2.89042"
                           yFract="0.64444653"
                           z3="5.48982"
                           zFract="0.24734004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58399"
                           xFract="0.61972497"
                           y3="0.65877"
                           yFract="0.14687901"
                           z3="5.54477"
                           zFract="0.24999177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87131"
                           xFract="0.6210503"
                           y3="2.88771"
                           yFract="0.64384231"
                           z3="5.64434"
                           zFract="0.2472493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13961"
                           xFract="0.26857488"
                           y3="1.30624"
                           yFract="0.29123858"
                           z3="7.60164"
                           zFract="0.35005878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42539"
                           xFract="0.26500228"
                           y3="3.5766"
                           yFract="0.79743686"
                           z3="7.71875"
                           zFract="0.34807858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7062"
                           xFract="0.76480353"
                           y3="1.30595"
                           yFract="0.29117393"
                           z3="7.77327"
                           zFract="0.35074562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01493"
                           xFract="0.76625647"
                           y3="3.57101"
                           yFract="0.79619051"
                           z3="7.7889"
                           zFract="0.34392331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29172"
                           xFract="0.39893855"
                           y3="2.13796"
                           yFract="0.47667844"
                           z3="9.6209"
                           zFract="0.44055257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96085"
                           xFract="0.92248453"
                           y3="2.0702"
                           yFract="0.4615707"
                           z3="8.59242"
                           zFract="0.38447152"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15548"
                           xFract="0.76939833"
                           y3="3.78738"
                           yFract="0.84443226"
                           z3="11.57391"
                           zFract="0.52161806"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45013"
                           xFract="0.65664884"
                           y3="3.57475"
                           yFract="0.79702438"
                           z3="11.49667"
                           zFract="0.52036664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.99811"
                           xFract="0.12174946"
                           y3="0.64121"
                           yFract="0.14296384"
                           z3="5.39941"
                           zFract="0.25062902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31271"
                           xFract="0.12596875"
                           y3="2.89158"
                           yFract="0.64470516"
                           z3="5.48942"
                           zFract="0.24732129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58344"
                           xFract="0.61975636"
                           y3="0.65753"
                           yFract="0.14660254"
                           z3="5.54752"
                           zFract="0.25012509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87056"
                           xFract="0.62086866"
                           y3="2.88804"
                           yFract="0.64391588"
                           z3="5.64301"
                           zFract="0.24718821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13543"
                           xFract="0.26782562"
                           y3="1.30571"
                           yFract="0.29112042"
                           z3="7.60178"
                           zFract="0.35007832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4229"
                           xFract="0.26404"
                           y3="3.58093"
                           yFract="0.79840227"
                           z3="7.71795"
                           zFract="0.34804081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7041"
                           xFract="0.76457635"
                           y3="1.30434"
                           yFract="0.29081496"
                           z3="7.77329"
                           zFract="0.35075531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01323"
                           xFract="0.76566237"
                           y3="3.5734"
                           yFract="0.79672339"
                           z3="7.78873"
                           zFract="0.34391621"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28928"
                           xFract="0.39829579"
                           y3="2.1395"
                           yFract="0.4770218"
                           z3="9.62327"
                           zFract="0.44066878"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95914"
                           xFract="0.9222017"
                           y3="2.06977"
                           yFract="0.46147483"
                           z3="8.5950"
                           zFract="0.38459882"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15485"
                           xFract="0.76914215"
                           y3="3.78859"
                           yFract="0.84470204"
                           z3="11.5689"
                           zFract="0.52138164"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45101"
                           xFract="0.65660906"
                           y3="3.57664"
                           yFract="0.79744578"
                           z3="11.4914"
                           zFract="0.52011247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00093"
                           xFract="0.12233796"
                           y3="0.64082"
                           yFract="0.14287689"
                           z3="5.3998"
                           zFract="0.25063992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31343"
                           xFract="0.12626121"
                           y3="2.8902"
                           yFract="0.64439747"
                           z3="5.4902"
                           zFract="0.2473583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58507"
                           xFract="0.62005927"
                           y3="0.65764"
                           yFract="0.14662707"
                           z3="5.54412"
                           zFract="0.24995989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8712"
                           xFract="0.62103348"
                           y3="2.88767"
                           yFract="0.64383339"
                           z3="5.64491"
                           zFract="0.24727656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13988"
                           xFract="0.26877479"
                           y3="1.30491"
                           yFract="0.29094205"
                           z3="7.60189"
                           zFract="0.35007201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42551"
                           xFract="0.26497328"
                           y3="3.57707"
                           yFract="0.79754165"
                           z3="7.71834"
                           zFract="0.34805812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70667"
                           xFract="0.76505765"
                           y3="1.30448"
                           yFract="0.29084618"
                           z3="7.77192"
                           zFract="0.35068307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01571"
                           xFract="0.76621513"
                           y3="3.57274"
                           yFract="0.79657623"
                           z3="7.78736"
                           zFract="0.34384556"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29229"
                           xFract="0.39895546"
                           y3="2.1388"
                           yFract="0.47686572"
                           z3="9.62265"
                           zFract="0.44063203"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96073"
                           xFract="0.92247022"
                           y3="2.07012"
                           yFract="0.46155287"
                           z3="8.59337"
                           zFract="0.38451679"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15165"
                           xFract="0.76880338"
                           y3="3.78607"
                           yFract="0.84414018"
                           z3="11.57361"
                           zFract="0.52161716"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45355"
                           xFract="0.6572134"
                           y3="3.57562"
                           yFract="0.79721836"
                           z3="11.49718"
                           zFract="0.52037936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00083"
                           xFract="0.12231752"
                           y3="0.64083"
                           yFract="0.14287912"
                           z3="5.39979"
                           zFract="0.25063972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31341"
                           xFract="0.12625179"
                           y3="2.89025"
                           yFract="0.64440862"
                           z3="5.49017"
                           zFract="0.24735686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58501"
                           xFract="0.62004878"
                           y3="0.65763"
                           yFract="0.14662484"
                           z3="5.54424"
                           zFract="0.24996574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87118"
                           xFract="0.62102739"
                           y3="2.88769"
                           yFract="0.64383785"
                           z3="5.64484"
                           zFract="0.24727328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13972"
                           xFract="0.26874052"
                           y3="1.30494"
                           yFract="0.29094874"
                           z3="7.60188"
                           zFract="0.35007195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42541"
                           xFract="0.2649384"
                           y3="3.57721"
                           yFract="0.79757286"
                           z3="7.71833"
                           zFract="0.3480577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70658"
                           xFract="0.76504026"
                           y3="1.30448"
                           yFract="0.29084618"
                           z3="7.77197"
                           zFract="0.35068568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01562"
                           xFract="0.76619551"
                           y3="3.57276"
                           yFract="0.79658069"
                           z3="7.78741"
                           zFract="0.34384815"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29219"
                           xFract="0.39893279"
                           y3="2.13883"
                           yFract="0.47687241"
                           z3="9.62268"
                           zFract="0.44063368"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96067"
                           xFract="0.92246084"
                           y3="2.0701"
                           yFract="0.46154841"
                           z3="8.59343"
                           zFract="0.38451982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15177"
                           xFract="0.76881658"
                           y3="3.78616"
                           yFract="0.84416025"
                           z3="11.57344"
                           zFract="0.52160864"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45346"
                           xFract="0.65719156"
                           y3="3.57566"
                           yFract="0.79722728"
                           z3="11.49697"
                           zFract="0.52036966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.00326"
                           xFract="0.12292947"
                           y3="0.63955"
                           yFract="0.14259373"
                           z3="5.40133"
                           zFract="0.25070746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31414"
                           xFract="0.12651731"
                           y3="2.88913"
                           yFract="0.64415891"
                           z3="5.49092"
                           zFract="0.24739198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58741"
                           xFract="0.62061272"
                           y3="0.65673"
                           yFract="0.14642418"
                           z3="5.54123"
                           zFract="0.2498184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87174"
                           xFract="0.62118008"
                           y3="2.88729"
                           yFract="0.64374866"
                           z3="5.64645"
                           zFract="0.24734825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14332"
                           xFract="0.26963087"
                           y3="1.30319"
                           yFract="0.29055856"
                           z3="7.60216"
                           zFract="0.35007768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42774"
                           xFract="0.26565097"
                           y3="3.57485"
                           yFract="0.79704668"
                           z3="7.71827"
                           zFract="0.34805209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70931"
                           xFract="0.76572242"
                           y3="1.30309"
                           yFract="0.29053626"
                           z3="7.76971"
                           zFract="0.35057357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01843"
                           xFract="0.76664103"
                           y3="3.57364"
                           yFract="0.7967769"
                           z3="7.78508"
                           zFract="0.34372871"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29512"
                           xFract="0.39950591"
                           y3="2.13877"
                           yFract="0.47685904"
                           z3="9.62382"
                           zFract="0.44067908"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96221"
                           xFract="0.92274413"
                           y3="2.07023"
                           yFract="0.46157739"
                           z3="8.59272"
                           zFract="0.38448169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15165"
                           xFract="0.76896219"
                           y3="3.78464"
                           yFract="0.84382135"
                           z3="11.57792"
                           zFract="0.52182276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45273"
                           xFract="0.65726145"
                           y3="3.57376"
                           yFract="0.79680365"
                           z3="11.50178"
                           zFract="0.52060172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01053"
                           xFract="0.12475923"
                           y3="0.63573"
                           yFract="0.14174203"
                           z3="5.40595"
                           zFract="0.25091069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31634"
                           xFract="0.12731802"
                           y3="2.88575"
                           yFract="0.6434053"
                           z3="5.49318"
                           zFract="0.24749784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5946"
                           xFract="0.62230374"
                           y3="0.65402"
                           yFract="0.14581996"
                           z3="5.53219"
                           zFract="0.24937595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87342"
                           xFract="0.62163815"
                           y3="2.88609"
                           yFract="0.64348111"
                           z3="5.6513"
                           zFract="0.24757408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1541"
                           xFract="0.27230025"
                           y3="1.29792"
                           yFract="0.28938356"
                           z3="7.60298"
                           zFract="0.35009404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43473"
                           xFract="0.26778755"
                           y3="3.56778"
                           yFract="0.79547036"
                           z3="7.7181"
                           zFract="0.34803571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71751"
                           xFract="0.76776752"
                           y3="1.29895"
                           yFract="0.28961321"
                           z3="7.76292"
                           zFract="0.35023668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02688"
                           xFract="0.76798145"
                           y3="3.57628"
                           yFract="0.79736551"
                           z3="7.77811"
                           zFract="0.34337128"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30393"
                           xFract="0.40122802"
                           y3="2.1386"
                           yFract="0.47682113"
                           z3="9.62726"
                           zFract="0.44081614"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96683"
                           xFract="0.92359399"
                           y3="2.07062"
                           yFract="0.46166435"
                           z3="8.59058"
                           zFract="0.38436681"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1513"
                           xFract="0.76940097"
                           y3="3.78008"
                           yFract="0.84280465"
                           z3="11.59136"
                           zFract="0.52246508"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45054"
                           xFract="0.65747111"
                           y3="3.56806"
                           yFract="0.79553278"
                           z3="11.51621"
                           zFract="0.52129793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0132"
                           xFract="0.12543202"
                           y3="0.63432"
                           yFract="0.14142765"
                           z3="5.40765"
                           zFract="0.2509855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31714"
                           xFract="0.12761152"
                           y3="2.8845"
                           yFract="0.64312661"
                           z3="5.4940"
                           zFract="0.24753628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59725"
                           xFract="0.62292712"
                           y3="0.65302"
                           yFract="0.145597"
                           z3="5.52887"
                           zFract="0.24921343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87403"
                           xFract="0.62180495"
                           y3="2.88565"
                           yFract="0.64338301"
                           z3="5.65308"
                           zFract="0.24765698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15806"
                           xFract="0.27328019"
                           y3="1.29599"
                           yFract="0.28895325"
                           z3="7.60328"
                           zFract="0.35009998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4373"
                           xFract="0.26857205"
                           y3="3.56519"
                           yFract="0.79489289"
                           z3="7.71804"
                           zFract="0.34802979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72051"
                           xFract="0.76851632"
                           y3="1.29743"
                           yFract="0.28927431"
                           z3="7.76043"
                           zFract="0.35011316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02998"
                           xFract="0.76847304"
                           y3="3.57725"
                           yFract="0.79758178"
                           z3="7.77555"
                           zFract="0.34324002"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30716"
                           xFract="0.40186025"
                           y3="2.13853"
                           yFract="0.47680553"
                           z3="9.62852"
                           zFract="0.44086634"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96853"
                           xFract="0.92390711"
                           y3="2.07076"
                           yFract="0.46169556"
                           z3="8.5898"
                           zFract="0.38432489"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15117"
                           xFract="0.76956242"
                           y3="3.7784"
                           yFract="0.84243008"
                           z3="11.5963"
                           zFract="0.52270118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44974"
                           xFract="0.65754857"
                           y3="3.56597"
                           yFract="0.7950668"
                           z3="11.52151"
                           zFract="0.52155362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01506"
                           xFract="0.12607037"
                           y3="0.63181"
                           yFract="0.14086803"
                           z3="5.40917"
                           zFract="0.25105599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31937"
                           xFract="0.12819257"
                           y3="2.88315"
                           yFract="0.64282561"
                           z3="5.49291"
                           zFract="0.24748071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6012"
                           xFract="0.62388846"
                           y3="0.65124"
                           yFract="0.14520013"
                           z3="5.52754"
                           zFract="0.2491423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87533"
                           xFract="0.62223064"
                           y3="2.88408"
                           yFract="0.64303296"
                           z3="5.65126"
                           zFract="0.24757004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15924"
                           xFract="0.273716"
                           y3="1.29412"
                           yFract="0.28853632"
                           z3="7.60534"
                           zFract="0.35019683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44012"
                           xFract="0.26912613"
                           y3="3.56511"
                           yFract="0.79487505"
                           z3="7.71921"
                           zFract="0.34807696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72571"
                           xFract="0.76982816"
                           y3="1.29467"
                           yFract="0.28865894"
                           z3="7.75828"
                           zFract="0.35000139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03425"
                           xFract="0.76935742"
                           y3="3.57672"
                           yFract="0.79746361"
                           z3="7.77408"
                           zFract="0.34315927"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31083"
                           xFract="0.402542"
                           y3="2.13878"
                           yFract="0.47686127"
                           z3="9.63044"
                           zFract="0.44094586"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9723"
                           xFract="0.92466483"
                           y3="2.0705"
                           yFract="0.46163759"
                           z3="8.58791"
                           zFract="0.38422533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1498"
                           xFract="0.76957411"
                           y3="3.77591"
                           yFract="0.84187491"
                           z3="11.6019"
                           zFract="0.52297333"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44985"
                           xFract="0.65782528"
                           y3="3.56367"
                           yFract="0.79455399"
                           z3="11.52779"
                           zFract="0.52185325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01783"
                           xFract="0.12702127"
                           y3="0.62807"
                           yFract="0.14003416"
                           z3="5.41145"
                           zFract="0.25116174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32269"
                           xFract="0.12905877"
                           y3="2.88113"
                           yFract="0.64237523"
                           z3="5.49128"
                           zFract="0.24739765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60709"
                           xFract="0.62532371"
                           y3="0.64857"
                           yFract="0.14460483"
                           z3="5.52557"
                           zFract="0.24903688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87726"
                           xFract="0.62286365"
                           y3="2.88174"
                           yFract="0.64251124"
                           z3="5.64856"
                           zFract="0.24744107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1610"
                           xFract="0.2743639"
                           y3="1.29135"
                           yFract="0.28791872"
                           z3="7.60843"
                           zFract="0.35034207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44431"
                           xFract="0.26994728"
                           y3="3.56501"
                           yFract="0.79485276"
                           z3="7.72096"
                           zFract="0.34814754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73345"
                           xFract="0.7717821"
                           y3="1.29055"
                           yFract="0.28774035"
                           z3="7.75508"
                           zFract="0.34983506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04062"
                           xFract="0.77067667"
                           y3="3.57593"
                           yFract="0.79728748"
                           z3="7.77189"
                           zFract="0.34303895"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3163"
                           xFract="0.4035573"
                           y3="2.13916"
                           yFract="0.47694599"
                           z3="9.63329"
                           zFract="0.44106382"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97792"
                           xFract="0.92579243"
                           y3="2.07013"
                           yFract="0.4615551"
                           z3="8.58509"
                           zFract="0.38407677"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14776"
                           xFract="0.76959398"
                           y3="3.77218"
                           yFract="0.84104327"
                           z3="11.61024"
                           zFract="0.52337867"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45003"
                           xFract="0.65823991"
                           y3="3.56025"
                           yFract="0.79379147"
                           z3="11.53716"
                           zFract="0.52230023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.01935"
                           xFract="0.12752393"
                           y3="0.62619"
                           yFract="0.13961499"
                           z3="5.41178"
                           zFract="0.25117606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32489"
                           xFract="0.12965069"
                           y3="2.87963"
                           yFract="0.64204079"
                           z3="5.49002"
                           zFract="0.2473344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60951"
                           xFract="0.62594816"
                           y3="0.64716"
                           yFract="0.14429045"
                           z3="5.52594"
                           zFract="0.24904969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8789"
                           xFract="0.62334397"
                           y3="2.88027"
                           yFract="0.64218349"
                           z3="5.6463"
                           zFract="0.24733224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16241"
                           xFract="0.27475422"
                           y3="1.29029"
                           yFract="0.28768238"
                           z3="7.61045"
                           zFract="0.35043501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44679"
                           xFract="0.27045117"
                           y3="3.56479"
                           yFract="0.79480371"
                           z3="7.72256"
                           zFract="0.34821619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73682"
                           xFract="0.77261021"
                           y3="1.28896"
                           yFract="0.28738584"
                           z3="7.75424"
                           zFract="0.34978838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04357"
                           xFract="0.77137582"
                           y3="3.57477"
                           yFract="0.79702884"
                           z3="7.77138"
                           zFract="0.34300833"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31921"
                           xFract="0.40410101"
                           y3="2.13933"
                           yFract="0.47698389"
                           z3="9.63386"
                           zFract="0.44108202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98118"
                           xFract="0.92644934"
                           y3="2.06989"
                           yFract="0.46150159"
                           z3="8.58364"
                           zFract="0.3839994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14952"
                           xFract="0.77006418"
                           y3="3.77101"
                           yFract="0.84078241"
                           z3="11.61491"
                           zFract="0.52359573"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44729"
                           xFract="0.65801561"
                           y3="3.5575"
                           yFract="0.79317833"
                           z3="11.5418"
                           zFract="0.5225315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0197"
                           xFract="0.12763935"
                           y3="0.62576"
                           yFract="0.13951912"
                           z3="5.41186"
                           zFract="0.25117954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3254"
                           xFract="0.12978816"
                           y3="2.87928"
                           yFract="0.64196276"
                           z3="5.48973"
                           zFract="0.24731984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61006"
                           xFract="0.62609114"
                           y3="0.64683"
                           yFract="0.14421688"
                           z3="5.52602"
                           zFract="0.24905243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87928"
                           xFract="0.62345409"
                           y3="2.87994"
                           yFract="0.64210991"
                           z3="5.64578"
                           zFract="0.24730718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16274"
                           xFract="0.27484468"
                           y3="1.29005"
                           yFract="0.28762887"
                           z3="7.61091"
                           zFract="0.35045615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44736"
                           xFract="0.27056692"
                           y3="3.56474"
                           yFract="0.79479256"
                           z3="7.72293"
                           zFract="0.34823208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7376"
                           xFract="0.7728021"
                           y3="1.28859"
                           yFract="0.28730335"
                           z3="7.75405"
                           zFract="0.34977779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04425"
                           xFract="0.77153616"
                           y3="3.57451"
                           yFract="0.79697087"
                           z3="7.77126"
                           zFract="0.34300114"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31988"
                           xFract="0.40422499"
                           y3="2.13938"
                           yFract="0.47699504"
                           z3="9.63399"
                           zFract="0.44108613"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98193"
                           xFract="0.92659989"
                           y3="2.06984"
                           yFract="0.46149044"
                           z3="8.58331"
                           zFract="0.38398176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14993"
                           xFract="0.77017454"
                           y3="3.77073"
                           yFract="0.84071998"
                           z3="11.61599"
                           zFract="0.52364594"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44666"
                           xFract="0.65796378"
                           y3="3.55687"
                           yFract="0.79303787"
                           z3="11.54286"
                           zFract="0.52258435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02151"
                           xFract="0.12818919"
                           y3="0.62396"
                           yFract="0.13911779"
                           z3="5.41141"
                           zFract="0.2511561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32802"
                           xFract="0.13051569"
                           y3="2.87729"
                           yFract="0.64151907"
                           z3="5.48837"
                           zFract="0.24725148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6117"
                           xFract="0.62656924"
                           y3="0.64538"
                           yFract="0.14389359"
                           z3="5.52769"
                           zFract="0.24912886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88163"
                           xFract="0.624095"
                           y3="2.87826"
                           yFract="0.64173534"
                           z3="5.64319"
                           zFract="0.24718108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16522"
                           xFract="0.2754152"
                           y3="1.28923"
                           yFract="0.28744604"
                           z3="7.61309"
                           zFract="0.35055315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45029"
                           xFract="0.27120001"
                           y3="3.56414"
                           yFract="0.79465878"
                           z3="7.72497"
                           zFract="0.34832081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74017"
                           xFract="0.77340113"
                           y3="1.28767"
                           yFract="0.28709823"
                           z3="7.75403"
                           zFract="0.34977097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04679"
                           xFract="0.77222602"
                           y3="3.57272"
                           yFract="0.79657178"
                           z3="7.77111"
                           zFract="0.34298973"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32298"
                           xFract="0.40481653"
                           y3="2.13945"
                           yFract="0.47701065"
                           z3="9.6336"
                           zFract="0.44105868"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98537"
                           xFract="0.92729493"
                           y3="2.06957"
                           yFract="0.46143024"
                           z3="8.58211"
                           zFract="0.3839157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14929"
                           xFract="0.77027849"
                           y3="3.76868"
                           yFract="0.84026291"
                           z3="11.6206"
                           zFract="0.52386857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44628"
                           xFract="0.65813354"
                           y3="3.55468"
                           yFract="0.79254959"
                           z3="11.54795"
                           zFract="0.5228291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0265"
                           xFract="0.12970366"
                           y3="0.61901"
                           yFract="0.13801414"
                           z3="5.41017"
                           zFract="0.25109151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33522"
                           xFract="0.13251517"
                           y3="2.87182"
                           yFract="0.64029948"
                           z3="5.48463"
                           zFract="0.2470635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6162"
                           xFract="0.62788458"
                           y3="0.64137"
                           yFract="0.14299952"
                           z3="5.53227"
                           zFract="0.24933852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88809"
                           xFract="0.62585701"
                           y3="2.87364"
                           yFract="0.64070527"
                           z3="5.63605"
                           zFract="0.24683351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17204"
                           xFract="0.27698249"
                           y3="1.28699"
                           yFract="0.28694661"
                           z3="7.61908"
                           zFract="0.35081964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45834"
                           xFract="0.27293845"
                           y3="3.5625"
                           yFract="0.79429313"
                           z3="7.73059"
                           zFract="0.3485653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74724"
                           xFract="0.77504896"
                           y3="1.28514"
                           yFract="0.28653414"
                           z3="7.75399"
                           zFract="0.34975291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05377"
                           xFract="0.77411966"
                           y3="3.56782"
                           yFract="0.79547927"
                           z3="7.77071"
                           zFract="0.34295891"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33151"
                           xFract="0.40644231"
                           y3="2.13966"
                           yFract="0.47705747"
                           z3="9.63253"
                           zFract="0.44098326"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99484"
                           xFract="0.92920794"
                           y3="2.06883"
                           yFract="0.46126525"
                           z3="8.57881"
                           zFract="0.38373402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14752"
                           xFract="0.77056158"
                           y3="3.76305"
                           yFract="0.83900765"
                           z3="11.63327"
                           zFract="0.52448046"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44524"
                           xFract="0.65860107"
                           y3="3.54866"
                           yFract="0.79120737"
                           z3="11.56195"
                           zFract="0.52350225"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02777"
                           xFract="0.12999472"
                           y3="0.6186"
                           yFract="0.13792273"
                           z3="5.41004"
                           zFract="0.2510824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33628"
                           xFract="0.1328134"
                           y3="2.87098"
                           yFract="0.64011219"
                           z3="5.48575"
                           zFract="0.24711465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61556"
                           xFract="0.62782083"
                           y3="0.64083"
                           yFract="0.14287912"
                           z3="5.53367"
                           zFract="0.24940728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88975"
                           xFract="0.62623125"
                           y3="2.87316"
                           yFract="0.64059824"
                           z3="5.63737"
                           zFract="0.24689176"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17519"
                           xFract="0.27767144"
                           y3="1.28627"
                           yFract="0.28678608"
                           z3="7.61842"
                           zFract="0.35078063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45996"
                           xFract="0.27330829"
                           y3="3.56199"
                           yFract="0.79417942"
                           z3="7.72982"
                           zFract="0.34852517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74707"
                           xFract="0.77496723"
                           y3="1.28558"
                           yFract="0.28663224"
                           z3="7.75468"
                           zFract="0.3497852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05419"
                           xFract="0.77426305"
                           y3="3.56726"
                           yFract="0.79535442"
                           z3="7.7702"
                           zFract="0.34293459"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33258"
                           xFract="0.40670137"
                           y3="2.13919"
                           yFract="0.47695268"
                           z3="9.63254"
                           zFract="0.44098143"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99538"
                           xFract="0.9293712"
                           y3="2.0683"
                           yFract="0.46114708"
                           z3="8.57989"
                           zFract="0.38378427"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14519"
                           xFract="0.7702866"
                           y3="3.76147"
                           yFract="0.83865538"
                           z3="11.6349"
                           zFract="0.52456668"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44728"
                           xFract="0.65903545"
                           y3="3.5483"
                           yFract="0.7911271"
                           z3="11.5642"
                           zFract="0.52360305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02774"
                           xFract="0.1299867"
                           y3="0.61862"
                           yFract="0.13792719"
                           z3="5.41005"
                           zFract="0.25108292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33625"
                           xFract="0.13280426"
                           y3="2.87101"
                           yFract="0.64011888"
                           z3="5.48571"
                           zFract="0.2471128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61558"
                           xFract="0.62782247"
                           y3="0.64085"
                           yFract="0.14288358"
                           z3="5.53363"
                           zFract="0.2494053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8897"
                           xFract="0.62622047"
                           y3="2.87317"
                           yFract="0.64060047"
                           z3="5.63733"
                           zFract="0.24689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1751"
                           xFract="0.27765182"
                           y3="1.28629"
                           yFract="0.28679054"
                           z3="7.61844"
                           zFract="0.3507818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45992"
                           xFract="0.27329833"
                           y3="3.56201"
                           yFract="0.79418388"
                           z3="7.72984"
                           zFract="0.3485262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74707"
                           xFract="0.77496945"
                           y3="1.28556"
                           yFract="0.28662778"
                           z3="7.75466"
                           zFract="0.34978429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05418"
                           xFract="0.77426001"
                           y3="3.56727"
                           yFract="0.79535665"
                           z3="7.77021"
                           zFract="0.34293508"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33255"
                           xFract="0.40669446"
                           y3="2.1392"
                           yFract="0.47695491"
                           z3="9.63254"
                           zFract="0.4409815"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99536"
                           xFract="0.92936512"
                           y3="2.06832"
                           yFract="0.46115154"
                           z3="8.57986"
                           zFract="0.38378288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14526"
                           xFract="0.77029569"
                           y3="3.76151"
                           yFract="0.83866429"
                           z3="11.63485"
                           zFract="0.52456405"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44722"
                           xFract="0.65902274"
                           y3="3.54831"
                           yFract="0.79112933"
                           z3="11.56414"
                           zFract="0.52360038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02849"
                           xFract="0.13014835"
                           y3="0.61847"
                           yFract="0.13789375"
                           z3="5.41003"
                           zFract="0.25108007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33689"
                           xFract="0.13297575"
                           y3="2.87058"
                           yFract="0.64002301"
                           z3="5.48667"
                           zFract="0.24715693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61508"
                           xFract="0.62775579"
                           y3="0.64058"
                           yFract="0.14282338"
                           z3="5.53445"
                           zFract="0.24944585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89073"
                           xFract="0.62644958"
                           y3="2.8729"
                           yFract="0.64054028"
                           z3="5.63851"
                           zFract="0.24694312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17715"
                           xFract="0.27809368"
                           y3="1.28588"
                           yFract="0.28669913"
                           z3="7.61777"
                           zFract="0.35074498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4609"
                           xFract="0.27352112"
                           y3="3.56171"
                           yFract="0.79411699"
                           z3="7.72903"
                           zFract="0.34848568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7469"
                           xFract="0.77489438"
                           y3="1.28594"
                           yFract="0.28671251"
                           z3="7.75524"
                           zFract="0.34981149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05438"
                           xFract="0.77434199"
                           y3="3.56688"
                           yFract="0.79526969"
                           z3="7.76994"
                           zFract="0.34292242"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33308"
                           xFract="0.40683913"
                           y3="2.13882"
                           yFract="0.47687018"
                           z3="9.63263"
                           zFract="0.44098485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99557"
                           xFract="0.9294568"
                           y3="2.06786"
                           yFract="0.46104898"
                           z3="8.58077"
                           zFract="0.38382595"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14555"
                           xFract="0.77040062"
                           y3="3.76107"
                           yFract="0.83856619"
                           z3="11.63595"
                           zFract="0.52461582"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44679"
                           xFract="0.65902179"
                           y3="3.54757"
                           yFract="0.79096434"
                           z3="11.56527"
                           zFract="0.52365613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03055"
                           xFract="0.13059215"
                           y3="0.61806"
                           yFract="0.13780233"
                           z3="5.40997"
                           zFract="0.25107198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33862"
                           xFract="0.13344015"
                           y3="2.86941"
                           yFract="0.63976215"
                           z3="5.48929"
                           zFract="0.24727743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61371"
                           xFract="0.6275709"
                           y3="0.63986"
                           yFract="0.14266285"
                           z3="5.5367"
                           zFract="0.2495571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89356"
                           xFract="0.62708"
                           y3="2.87215"
                           yFract="0.64037306"
                           z3="5.64175"
                           zFract="0.24708897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18277"
                           xFract="0.27930569"
                           y3="1.28475"
                           yFract="0.28644719"
                           z3="7.61594"
                           zFract="0.35064437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46361"
                           xFract="0.27413389"
                           y3="3.56091"
                           yFract="0.79393862"
                           z3="7.72682"
                           zFract="0.348375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74642"
                           xFract="0.7746883"
                           y3="1.28696"
                           yFract="0.28693993"
                           z3="7.75684"
                           zFract="0.34988661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05494"
                           xFract="0.77457131"
                           y3="3.56579"
                           yFract="0.79502667"
                           z3="7.76921"
                           zFract="0.3428882"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33452"
                           xFract="0.40723303"
                           y3="2.13778"
                           yFract="0.47663831"
                           z3="9.63289"
                           zFract="0.44099469"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99614"
                           xFract="0.92970472"
                           y3="2.06662"
                           yFract="0.46077251"
                           z3="8.58325"
                           zFract="0.3839433"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14636"
                           xFract="0.77069161"
                           y3="3.75986"
                           yFract="0.83829641"
                           z3="11.63899"
                           zFract="0.52475883"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4456"
                           xFract="0.65901608"
                           y3="3.54555"
                           yFract="0.79051397"
                           z3="11.56838"
                           zFract="0.52380958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03058"
                           xFract="0.13059684"
                           y3="0.61807"
                           yFract="0.13780456"
                           z3="5.41002"
                           zFract="0.25107423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33907"
                           xFract="0.13352049"
                           y3="2.86947"
                           yFract="0.63977552"
                           z3="5.48971"
                           zFract="0.24729583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61396"
                           xFract="0.62762034"
                           y3="0.63985"
                           yFract="0.14266062"
                           z3="5.53669"
                           zFract="0.24955592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89394"
                           xFract="0.62719012"
                           y3="2.87182"
                           yFract="0.64029948"
                           z3="5.64216"
                           zFract="0.24710775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18289"
                           xFract="0.27930667"
                           y3="1.28495"
                           yFract="0.28649178"
                           z3="7.61569"
                           zFract="0.3506319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46402"
                           xFract="0.27420427"
                           y3="3.56099"
                           yFract="0.79395646"
                           z3="7.72622"
                           zFract="0.34834539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74705"
                           xFract="0.77480787"
                           y3="1.28698"
                           yFract="0.28694438"
                           z3="7.75744"
                           zFract="0.34991305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05547"
                           xFract="0.77475152"
                           y3="3.56509"
                           yFract="0.79487059"
                           z3="7.76975"
                           zFract="0.34291331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33464"
                           xFract="0.40729288"
                           y3="2.13745"
                           yFract="0.47656473"
                           z3="9.63303"
                           zFract="0.4410015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99661"
                           xFract="0.92986444"
                           y3="2.0660"
                           yFract="0.46063428"
                           z3="8.58368"
                           zFract="0.38396326"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14644"
                           xFract="0.77074594"
                           y3="3.75951"
                           yFract="0.83821838"
                           z3="11.63966"
                           zFract="0.52479078"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44547"
                           xFract="0.65904203"
                           y3="3.54509"
                           yFract="0.7904114"
                           z3="11.56909"
                           zFract="0.52384419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0307"
                           xFract="0.13061448"
                           y3="0.61812"
                           yFract="0.13781571"
                           z3="5.41017"
                           zFract="0.25108087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34039"
                           xFract="0.13375791"
                           y3="2.86963"
                           yFract="0.6398112"
                           z3="5.49096"
                           zFract="0.24735069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61471"
                           xFract="0.62777089"
                           y3="0.6398"
                           yFract="0.14264947"
                           z3="5.53664"
                           zFract="0.24955148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89508"
                           xFract="0.62751824"
                           y3="2.87085"
                           yFract="0.64008321"
                           z3="5.64339"
                           zFract="0.24716408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18323"
                           xFract="0.27930688"
                           y3="1.28554"
                           yFract="0.28662332"
                           z3="7.61494"
                           zFract="0.35059457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46526"
                           xFract="0.27441623"
                           y3="3.56124"
                           yFract="0.7940122"
                           z3="7.7244"
                           zFract="0.34825558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74895"
                           xFract="0.77516742"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.75923"
                           zFract="0.34999185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05707"
                           xFract="0.77529518"
                           y3="3.56298"
                           yFract="0.79440015"
                           z3="7.77136"
                           zFract="0.34298812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33499"
                           xFract="0.40746716"
                           y3="2.13649"
                           yFract="0.47635069"
                           z3="9.63346"
                           zFract="0.44102237"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99802"
                           xFract="0.93034139"
                           y3="2.06416"
                           yFract="0.46022403"
                           z3="8.58498"
                           zFract="0.38402356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14668"
                           xFract="0.77090674"
                           y3="3.75848"
                           yFract="0.83798873"
                           z3="11.64169"
                           zFract="0.52488752"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4451"
                           xFract="0.65912377"
                           y3="3.54371"
                           yFract="0.79010372"
                           z3="11.57123"
                           zFract="0.52394847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03093"
                           xFract="0.13064895"
                           y3="0.61821"
                           yFract="0.13783578"
                           z3="5.41047"
                           zFract="0.2510942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34304"
                           xFract="0.13423358"
                           y3="2.86996"
                           yFract="0.63988477"
                           z3="5.49347"
                           zFract="0.24746084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6162"
                           xFract="0.62806895"
                           y3="0.63971"
                           yFract="0.14262941"
                           z3="5.53654"
                           zFract="0.24954262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89736"
                           xFract="0.62817449"
                           y3="2.86891"
                           yFract="0.63965067"
                           z3="5.64584"
                           zFract="0.24727626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1839"
                           xFract="0.27930536"
                           y3="1.28672"
                           yFract="0.28688642"
                           z3="7.61344"
                           zFract="0.35051994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46774"
                           xFract="0.27483904"
                           y3="3.56175"
                           yFract="0.79412591"
                           z3="7.72078"
                           zFract="0.34807689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75276"
                           xFract="0.77588846"
                           y3="1.28719"
                           yFract="0.28699121"
                           z3="7.76283"
                           zFract="0.35015036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06026"
                           xFract="0.77637948"
                           y3="3.55877"
                           yFract="0.79346149"
                           z3="7.77458"
                           zFract="0.34313777"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33568"
                           xFract="0.40781602"
                           y3="2.13455"
                           yFract="0.47591815"
                           z3="9.63432"
                           zFract="0.44106416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00083"
                           xFract="0.93129335"
                           y3="2.06048"
                           yFract="0.45940354"
                           z3="8.58757"
                           zFract="0.38414371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14716"
                           xFract="0.77122832"
                           y3="3.75642"
                           yFract="0.83752943"
                           z3="11.64575"
                           zFract="0.525081"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44436"
                           xFract="0.65928612"
                           y3="3.54096"
                           yFract="0.78949058"
                           z3="11.5755"
                           zFract="0.52415652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03087"
                           xFract="0.13064069"
                           y3="0.61818"
                           yFract="0.13782909"
                           z3="5.41038"
                           zFract="0.25109018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34229"
                           xFract="0.13409969"
                           y3="2.86986"
                           yFract="0.63986248"
                           z3="5.49276"
                           zFract="0.2474297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61578"
                           xFract="0.62798553"
                           y3="0.63973"
                           yFract="0.14263386"
                           z3="5.53657"
                           zFract="0.24954521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89671"
                           xFract="0.62798775"
                           y3="2.86946"
                           yFract="0.63977329"
                           z3="5.64514"
                           zFract="0.24724421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18371"
                           xFract="0.27930527"
                           y3="1.28639"
                           yFract="0.28681284"
                           z3="7.61386"
                           zFract="0.35054085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46704"
                           xFract="0.27472037"
                           y3="3.5616"
                           yFract="0.79409247"
                           z3="7.7218"
                           zFract="0.34812726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75168"
                           xFract="0.7756841"
                           y3="1.28715"
                           yFract="0.28698229"
                           z3="7.76181"
                           zFract="0.35010545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05935"
                           xFract="0.77607138"
                           y3="3.55996"
                           yFract="0.79372681"
                           z3="7.77367"
                           zFract="0.3430955"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33549"
                           xFract="0.4077182"
                           y3="2.1351"
                           yFract="0.47604077"
                           z3="9.63408"
                           zFract="0.44105248"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00003"
                           xFract="0.93102208"
                           y3="2.06153"
                           yFract="0.45963765"
                           z3="8.58683"
                           zFract="0.38410938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14702"
                           xFract="0.77113573"
                           y3="3.75701"
                           yFract="0.83766098"
                           z3="11.6446"
                           zFract="0.5250262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44457"
                           xFract="0.65924009"
                           y3="3.54174"
                           yFract="0.78966449"
                           z3="11.57429"
                           zFract="0.52409756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03092"
                           xFract="0.13064258"
                           y3="0.61825"
                           yFract="0.1378447"
                           z3="5.41033"
                           zFract="0.25108757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3427"
                           xFract="0.13416674"
                           y3="2.86997"
                           yFract="0.639887"
                           z3="5.49291"
                           zFract="0.2474354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61616"
                           xFract="0.62807232"
                           y3="0.63961"
                           yFract="0.14260711"
                           z3="5.53664"
                           zFract="0.24954762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8971"
                           xFract="0.62809091"
                           y3="2.86921"
                           yFract="0.63971755"
                           z3="5.64534"
                           zFract="0.24725293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18396"
                           xFract="0.27934805"
                           y3="1.28644"
                           yFract="0.28682399"
                           z3="7.61365"
                           zFract="0.35053014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46752"
                           xFract="0.27481095"
                           y3="3.56162"
                           yFract="0.79409692"
                           z3="7.72142"
                           zFract="0.34810792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75217"
                           xFract="0.77580327"
                           y3="1.28693"
                           yFract="0.28693324"
                           z3="7.76242"
                           zFract="0.35013316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05995"
                           xFract="0.77623069"
                           y3="3.55957"
                           yFract="0.79363986"
                           z3="7.7743"
                           zFract="0.34312413"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33562"
                           xFract="0.4077811"
                           y3="2.13476"
                           yFract="0.47596497"
                           z3="9.63412"
                           zFract="0.44105456"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00064"
                           xFract="0.93121886"
                           y3="2.06082"
                           yFract="0.45947935"
                           z3="8.58749"
                           zFract="0.38413992"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14643"
                           xFract="0.77108941"
                           y3="3.7564"
                           yFract="0.83752497"
                           z3="11.6453"
                           zFract="0.52506193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44512"
                           xFract="0.65938308"
                           y3="3.54141"
                           yFract="0.78959091"
                           z3="11.57516"
                           zFract="0.52413755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0310"
                           xFract="0.13064583"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.41025"
                           zFract="0.25108338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34335"
                           xFract="0.13427352"
                           y3="2.87014"
                           yFract="0.63992491"
                           z3="5.49315"
                           zFract="0.24744456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61675"
                           xFract="0.6282086"
                           y3="0.63941"
                           yFract="0.14256252"
                           z3="5.53675"
                           zFract="0.24955143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89769"
                           xFract="0.6282494"
                           y3="2.86881"
                           yFract="0.63962837"
                           z3="5.64564"
                           zFract="0.24726604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18434"
                           xFract="0.27941374"
                           y3="1.28651"
                           yFract="0.28683959"
                           z3="7.61333"
                           zFract="0.35051384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46825"
                           xFract="0.27494875"
                           y3="3.56165"
                           yFract="0.79410361"
                           z3="7.72082"
                           zFract="0.34807748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75292"
                           xFract="0.77598492"
                           y3="1.2866"
                           yFract="0.28685966"
                           z3="7.76336"
                           zFract="0.35017587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06088"
                           xFract="0.77647824"
                           y3="3.55896"
                           yFract="0.79350385"
                           z3="7.77526"
                           zFract="0.34316773"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33583"
                           xFract="0.40788167"
                           y3="2.13422"
                           yFract="0.47584457"
                           z3="9.63417"
                           zFract="0.44105721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00157"
                           xFract="0.93151971"
                           y3="2.05973"
                           yFract="0.45923632"
                           z3="8.58849"
                           zFract="0.38418621"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14553"
                           xFract="0.77101982"
                           y3="3.75546"
                           yFract="0.83731539"
                           z3="11.64638"
                           zFract="0.52511701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44596"
                           xFract="0.659601"
                           y3="3.54091"
                           yFract="0.78947943"
                           z3="11.5765"
                           zFract="0.52419914"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03113"
                           xFract="0.13065652"
                           y3="0.61849"
                           yFract="0.13789821"
                           z3="5.41008"
                           zFract="0.25107477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34369"
                           xFract="0.13432593"
                           y3="2.87026"
                           yFract="0.63995166"
                           z3="5.49293"
                           zFract="0.247433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6172"
                           xFract="0.62832669"
                           y3="0.63913"
                           yFract="0.14250009"
                           z3="5.53699"
                           zFract="0.24956192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89806"
                           xFract="0.62833093"
                           y3="2.86872"
                           yFract="0.6396083"
                           z3="5.64558"
                           zFract="0.2472623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.27952875"
                           y3="1.28631"
                           yFract="0.286795"
                           z3="7.6132"
                           zFract="0.35050666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4688"
                           xFract="0.2750673"
                           y3="3.56154"
                           yFract="0.79407909"
                           z3="7.72079"
                           zFract="0.34807466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75314"
                           xFract="0.77607965"
                           y3="1.28613"
                           yFract="0.28675487"
                           z3="7.7639"
                           zFract="0.35020148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06147"
                           xFract="0.77658675"
                           y3="3.55901"
                           yFract="0.793515"
                           z3="7.77588"
                           zFract="0.34319517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33602"
                           xFract="0.40795394"
                           y3="2.1339"
                           yFract="0.47577322"
                           z3="9.63405"
                           zFract="0.44105154"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00228"
                           xFract="0.93173916"
                           y3="2.05899"
                           yFract="0.45907133"
                           z3="8.58937"
                           zFract="0.38422689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14554"
                           xFract="0.77107395"
                           y3="3.75499"
                           yFract="0.8372106"
                           z3="11.64721"
                           zFract="0.5251569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4459"
                           xFract="0.6596516"
                           y3="3.54035"
                           yFract="0.78935458"
                           z3="11.57738"
                           zFract="0.52424174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03153"
                           xFract="0.13069054"
                           y3="0.61888"
                           yFract="0.13798516"
                           z3="5.40955"
                           zFract="0.25104798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34472"
                           xFract="0.13448396"
                           y3="2.87063"
                           yFract="0.64003416"
                           z3="5.49228"
                           zFract="0.24739877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61855"
                           xFract="0.62868098"
                           y3="0.63829"
                           yFract="0.1423128"
                           z3="5.5377"
                           zFract="0.2495929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89919"
                           xFract="0.62858271"
                           y3="2.86842"
                           yFract="0.63954142"
                           z3="5.64538"
                           zFract="0.24725011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18627"
                           xFract="0.27987683"
                           y3="1.2857"
                           yFract="0.286659"
                           z3="7.61279"
                           zFract="0.35048416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47046"
                           xFract="0.27542598"
                           y3="3.5612"
                           yFract="0.79400328"
                           z3="7.72069"
                           zFract="0.34806572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7538"
                           xFract="0.77636495"
                           y3="1.28471"
                           yFract="0.28643827"
                           z3="7.76554"
                           zFract="0.35027928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06325"
                           xFract="0.77691422"
                           y3="3.55916"
                           yFract="0.79354844"
                           z3="7.77775"
                           zFract="0.34327796"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33659"
                           xFract="0.40817298"
                           y3="2.13292"
                           yFract="0.47555472"
                           z3="9.63367"
                           zFract="0.44103361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0044"
                           xFract="0.93239447"
                           y3="2.05678"
                           yFract="0.45857859"
                           z3="8.59202"
                           zFract="0.38434941"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14559"
                           xFract="0.77124021"
                           y3="3.75358"
                           yFract="0.83689623"
                           z3="11.64971"
                           zFract="0.52527699"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44573"
                           xFract="0.65980865"
                           y3="3.53864"
                           yFract="0.78897332"
                           z3="11.58002"
                           zFract="0.52436956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03231"
                           xFract="0.13075582"
                           y3="0.61965"
                           yFract="0.13815684"
                           z3="5.4085"
                           zFract="0.25099493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.13479893"
                           y3="2.87138"
                           yFract="0.64020138"
                           z3="5.49096"
                           zFract="0.24732933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62126"
                           xFract="0.62939371"
                           y3="0.63659"
                           yFract="0.14193377"
                           z3="5.53912"
                           zFract="0.24965487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90144"
                           xFract="0.62908322"
                           y3="2.86783"
                           yFract="0.63940987"
                           z3="5.6450"
                           zFract="0.24722668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18918"
                           xFract="0.28057602"
                           y3="1.28447"
                           yFract="0.28638476"
                           z3="7.61199"
                           zFract="0.3504401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47376"
                           xFract="0.27613949"
                           y3="3.56052"
                           yFract="0.79385167"
                           z3="7.7205"
                           zFract="0.34804838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75512"
                           xFract="0.77693445"
                           y3="1.28188"
                           yFract="0.28580729"
                           z3="7.76881"
                           zFract="0.35043437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06681"
                           xFract="0.77756804"
                           y3="3.55947"
                           yFract="0.79361756"
                           z3="7.78149"
                           zFract="0.34344351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33773"
                           xFract="0.40860995"
                           y3="2.13097"
                           yFract="0.47511995"
                           z3="9.63291"
                           zFract="0.44099775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00863"
                           xFract="0.93370426"
                           y3="2.05235"
                           yFract="0.45759088"
                           z3="8.59731"
                           zFract="0.38459402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14569"
                           xFract="0.77157385"
                           y3="3.75075"
                           yFract="0.83626525"
                           z3="11.6547"
                           zFract="0.5255167"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44539"
                           xFract="0.66012164"
                           y3="3.53523"
                           yFract="0.78821302"
                           z3="11.58529"
                           zFract="0.52462472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03245"
                           xFract="0.13076734"
                           y3="0.61979"
                           yFract="0.13818805"
                           z3="5.40832"
                           zFract="0.25098581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34714"
                           xFract="0.13485409"
                           y3="2.87151"
                           yFract="0.64023036"
                           z3="5.49073"
                           zFract="0.24731723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62174"
                           xFract="0.62951982"
                           y3="0.63629"
                           yFract="0.14186688"
                           z3="5.53937"
                           zFract="0.24966578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90183"
                           xFract="0.62917084"
                           y3="2.86772"
                           yFract="0.63938535"
                           z3="5.64493"
                           zFract="0.24722244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18969"
                           xFract="0.28069905"
                           y3="1.28425"
                           yFract="0.28633571"
                           z3="7.61185"
                           zFract="0.35043239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47435"
                           xFract="0.27626688"
                           y3="3.5604"
                           yFract="0.79382491"
                           z3="7.72046"
                           zFract="0.34804499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75536"
                           xFract="0.7770375"
                           y3="1.28137"
                           yFract="0.28569358"
                           z3="7.76939"
                           zFract="0.35046188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06744"
                           xFract="0.77768428"
                           y3="3.55952"
                           yFract="0.79362871"
                           z3="7.78215"
                           zFract="0.34347272"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33793"
                           xFract="0.40868637"
                           y3="2.13063"
                           yFract="0.47504415"
                           z3="9.63278"
                           zFract="0.44099161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00938"
                           xFract="0.93393699"
                           y3="2.05156"
                           yFract="0.45741474"
                           z3="8.59825"
                           zFract="0.3846375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14571"
                           xFract="0.77163325"
                           y3="3.75025"
                           yFract="0.83615377"
                           z3="11.65558"
                           zFract="0.52555897"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44533"
                           xFract="0.66017668"
                           y3="3.53463"
                           yFract="0.78807925"
                           z3="11.58623"
                           zFract="0.52467021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03351"
                           xFract="0.13095449"
                           y3="0.61995"
                           yFract="0.13822373"
                           z3="5.40836"
                           zFract="0.25098437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34757"
                           xFract="0.13497498"
                           y3="2.87117"
                           yFract="0.64015456"
                           z3="5.49034"
                           zFract="0.24729817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62208"
                           xFract="0.62961554"
                           y3="0.63602"
                           yFract="0.14180669"
                           z3="5.53993"
                           zFract="0.24969165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90237"
                           xFract="0.62923303"
                           y3="2.8681"
                           yFract="0.63947007"
                           z3="5.64515"
                           zFract="0.24723062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19039"
                           xFract="0.28091102"
                           y3="1.28356"
                           yFract="0.28618186"
                           z3="7.61156"
                           zFract="0.35041785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47572"
                           xFract="0.27662282"
                           y3="3.55958"
                           yFract="0.79364209"
                           z3="7.72098"
                           zFract="0.34806692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75668"
                           xFract="0.77731157"
                           y3="1.2812"
                           yFract="0.28565568"
                           z3="7.77016"
                           zFract="0.35049466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06803"
                           xFract="0.77792385"
                           y3="3.55839"
                           yFract="0.79337677"
                           z3="7.78305"
                           zFract="0.34351534"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3388"
                           xFract="0.40888456"
                           y3="2.13036"
                           yFract="0.47498395"
                           z3="9.63287"
                           zFract="0.44099379"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01036"
                           xFract="0.93422752"
                           y3="2.05065"
                           yFract="0.45721185"
                           z3="8.59906"
                           zFract="0.38467438"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1459"
                           xFract="0.77178327"
                           y3="3.74923"
                           yFract="0.83592635"
                           z3="11.65739"
                           zFract="0.52564547"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44509"
                           xFract="0.66027577"
                           y3="3.53332"
                           yFract="0.78778717"
                           z3="11.58806"
                           zFract="0.52475938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03667"
                           xFract="0.13151321"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.4085"
                           zFract="0.25098107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34884"
                           xFract="0.1353349"
                           y3="2.87014"
                           yFract="0.63992491"
                           z3="5.48918"
                           zFract="0.24724153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62308"
                           xFract="0.62990216"
                           y3="0.63518"
                           yFract="0.1416194"
                           z3="5.5416"
                           zFract="0.24976891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90397"
                           xFract="0.62941908"
                           y3="2.86921"
                           yFract="0.63971755"
                           z3="5.64579"
                           zFract="0.24725432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1925"
                           xFract="0.28154884"
                           y3="1.28149"
                           yFract="0.28572034"
                           z3="7.61069"
                           zFract="0.3503742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47984"
                           xFract="0.27769477"
                           y3="3.5571"
                           yFract="0.79308915"
                           z3="7.72253"
                           zFract="0.34813226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76063"
                           xFract="0.77813297"
                           y3="1.28068"
                           yFract="0.28553974"
                           z3="7.77248"
                           zFract="0.35059352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06982"
                           xFract="0.7786453"
                           y3="3.55501"
                           yFract="0.79262316"
                           z3="7.78574"
                           zFract="0.34364265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34143"
                           xFract="0.40948297"
                           y3="2.12955"
                           yFract="0.47480335"
                           z3="9.63314"
                           zFract="0.44100029"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01329"
                           xFract="0.9350994"
                           y3="2.0479"
                           yFract="0.45659871"
                           z3="8.60149"
                           zFract="0.38478509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14648"
                           xFract="0.77223192"
                           y3="3.7462"
                           yFract="0.83525078"
                           z3="11.66279"
                           zFract="0.52590346"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44436"
                           xFract="0.66057333"
                           y3="3.52937"
                           yFract="0.78690648"
                           z3="11.59356"
                           zFract="0.5250274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03724"
                           xFract="0.13162563"
                           y3="0.6204"
                           yFract="0.13832406"
                           z3="5.40861"
                           zFract="0.25098464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34909"
                           xFract="0.13540433"
                           y3="2.86995"
                           yFract="0.63988254"
                           z3="5.48911"
                           zFract="0.24723783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62336"
                           xFract="0.6299674"
                           y3="0.63508"
                           yFract="0.1415971"
                           z3="5.54195"
                           zFract="0.24978477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90422"
                           xFract="0.62944631"
                           y3="2.8694"
                           yFract="0.63975992"
                           z3="5.64597"
                           zFract="0.24726177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19296"
                           xFract="0.28168886"
                           y3="1.28103"
                           yFract="0.28561778"
                           z3="7.61056"
                           zFract="0.35036751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48055"
                           xFract="0.27788756"
                           y3="3.5566"
                           yFract="0.79297767"
                           z3="7.72283"
                           zFract="0.34814519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76141"
                           xFract="0.77830154"
                           y3="1.28052"
                           yFract="0.28550407"
                           z3="7.77276"
                           zFract="0.35060474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07022"
                           xFract="0.77880037"
                           y3="3.55431"
                           yFract="0.79246709"
                           z3="7.78609"
                           zFract="0.34365917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34205"
                           xFract="0.40961838"
                           y3="2.12941"
                           yFract="0.47477214"
                           z3="9.6333"
                           zFract="0.44100627"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01387"
                           xFract="0.93526262"
                           y3="2.04744"
                           yFract="0.45649615"
                           z3="8.60186"
                           zFract="0.38480163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1460"
                           xFract="0.77223019"
                           y3="3.74538"
                           yFract="0.83506796"
                           z3="11.66384"
                           zFract="0.52595572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44482"
                           xFract="0.66073224"
                           y3="3.52874"
                           yFract="0.78676602"
                           z3="11.59474"
                           zFract="0.52508276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03839"
                           xFract="0.1318524"
                           y3="0.62036"
                           yFract="0.13831514"
                           z3="5.40884"
                           zFract="0.25099223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34959"
                           xFract="0.1355432"
                           y3="2.86957"
                           yFract="0.63979782"
                           z3="5.48898"
                           zFract="0.24723089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62391"
                           xFract="0.63009483"
                           y3="0.63489"
                           yFract="0.14155474"
                           z3="5.54265"
                           zFract="0.24981651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90472"
                           xFract="0.62949966"
                           y3="2.86979"
                           yFract="0.63984687"
                           z3="5.64635"
                           zFract="0.2472776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1939"
                           xFract="0.28197166"
                           y3="1.28012"
                           yFract="0.28541488"
                           z3="7.61031"
                           zFract="0.35035453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4820"
                           xFract="0.27827895"
                           y3="3.5556"
                           yFract="0.79275471"
                           z3="7.72343"
                           zFract="0.34817096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76296"
                           xFract="0.77863896"
                           y3="1.28018"
                           yFract="0.28542826"
                           z3="7.77333"
                           zFract="0.35062771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07104"
                           xFract="0.7791155"
                           y3="3.5529"
                           yFract="0.79215272"
                           z3="7.7868"
                           zFract="0.34369264"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34329"
                           xFract="0.40988921"
                           y3="2.12913"
                           yFract="0.47470971"
                           z3="9.63361"
                           zFract="0.44101778"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01502"
                           xFract="0.93558601"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="8.60262"
                           zFract="0.38483567"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14503"
                           xFract="0.77222369"
                           y3="3.74375"
                           yFract="0.83470453"
                           z3="11.66595"
                           zFract="0.52606073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44575"
                           xFract="0.66105308"
                           y3="3.52747"
                           yFract="0.78648286"
                           z3="11.59711"
                           zFract="0.52519395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03888"
                           xFract="0.13196935"
                           y3="0.62016"
                           yFract="0.13827055"
                           z3="5.40907"
                           zFract="0.251002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34989"
                           xFract="0.13561786"
                           y3="2.86942"
                           yFract="0.63976438"
                           z3="5.48915"
                           zFract="0.24723829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62439"
                           xFract="0.63019207"
                           y3="0.63485"
                           yFract="0.14154582"
                           z3="5.54305"
                           zFract="0.24983405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90493"
                           xFract="0.62953027"
                           y3="2.86988"
                           yFract="0.63986694"
                           z3="5.64661"
                           zFract="0.2472891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19456"
                           xFract="0.28216256"
                           y3="1.27955"
                           yFract="0.2852878"
                           z3="7.61027"
                           zFract="0.35035169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48264"
                           xFract="0.27846487"
                           y3="3.55504"
                           yFract="0.79262985"
                           z3="7.72372"
                           zFract="0.34818373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76377"
                           xFract="0.77883554"
                           y3="1.27982"
                           yFract="0.285348"
                           z3="7.77338"
                           zFract="0.35062833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07166"
                           xFract="0.77931644"
                           y3="3.55217"
                           yFract="0.79198996"
                           z3="7.78691"
                           zFract="0.34369725"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34406"
                           xFract="0.41005362"
                           y3="2.12899"
                           yFract="0.47467849"
                           z3="9.63394"
                           zFract="0.44103135"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01572"
                           xFract="0.93576799"
                           y3="2.04611"
                           yFract="0.45619961"
                           z3="8.60295"
                           zFract="0.38484991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14499"
                           xFract="0.77230592"
                           y3="3.74294"
                           yFract="0.83452394"
                           z3="11.66726"
                           zFract="0.52612397"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44578"
                           xFract="0.66116106"
                           y3="3.52655"
                           yFract="0.78627774"
                           z3="11.59847"
                           zFract="0.52525952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04036"
                           xFract="0.13232211"
                           y3="0.61956"
                           yFract="0.13813677"
                           z3="5.40974"
                           zFract="0.25103032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35076"
                           xFract="0.13583492"
                           y3="2.86898"
                           yFract="0.63966627"
                           z3="5.48968"
                           zFract="0.2472615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62585"
                           xFract="0.63048655"
                           y3="0.63474"
                           yFract="0.1415213"
                           z3="5.54425"
                           zFract="0.2498866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90554"
                           xFract="0.62961599"
                           y3="2.87017"
                           yFract="0.6399316"
                           z3="5.64738"
                           zFract="0.24732316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19653"
                           xFract="0.28273222"
                           y3="1.27785"
                           yFract="0.28490876"
                           z3="7.61016"
                           zFract="0.35034366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48457"
                           xFract="0.27902458"
                           y3="3.55336"
                           yFract="0.79225528"
                           z3="7.72458"
                           zFract="0.34822151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7662"
                           xFract="0.77942528"
                           y3="1.27874"
                           yFract="0.2851072"
                           z3="7.77354"
                           zFract="0.35063066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07352"
                           xFract="0.77991815"
                           y3="3.54999"
                           yFract="0.79150391"
                           z3="7.78724"
                           zFract="0.34371109"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3464"
                           xFract="0.41055488"
                           y3="2.12855"
                           yFract="0.47458039"
                           z3="9.63491"
                           zFract="0.44107107"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0178"
                           xFract="0.93630894"
                           y3="2.04486"
                           yFract="0.45592091"
                           z3="8.60393"
                           zFract="0.3848922"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14487"
                           xFract="0.7725526"
                           y3="3.74051"
                           yFract="0.83398215"
                           z3="11.67118"
                           zFract="0.5263132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44586"
                           xFract="0.66148306"
                           y3="3.52379"
                           yFract="0.78566237"
                           z3="11.60252"
                           zFract="0.52545485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0433"
                           xFract="0.13302377"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.4111"
                           zFract="0.25108796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35252"
                           xFract="0.13627403"
                           y3="2.86809"
                           yFract="0.63946784"
                           z3="5.49075"
                           zFract="0.24730836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62878"
                           xFract="0.63107744"
                           y3="0.63452"
                           yFract="0.14147225"
                           z3="5.54665"
                           zFract="0.24999167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90676"
                           xFract="0.62978854"
                           y3="2.87074"
                           yFract="0.64005868"
                           z3="5.64893"
                           zFract="0.24739177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20046"
                           xFract="0.28387073"
                           y3="1.27444"
                           yFract="0.28414847"
                           z3="7.60992"
                           zFract="0.3503267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48842"
                           xFract="0.28014096"
                           y3="3.55001"
                           yFract="0.79150837"
                           z3="7.72631"
                           zFract="0.34829757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77104"
                           xFract="0.78060199"
                           y3="1.27657"
                           yFract="0.28462338"
                           z3="7.77385"
                           zFract="0.35063494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07724"
                           xFract="0.78112267"
                           y3="3.54562"
                           yFract="0.79052957"
                           z3="7.78789"
                           zFract="0.3437383"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35107"
                           xFract="0.41155324"
                           y3="2.12769"
                           yFract="0.47438865"
                           z3="9.63685"
                           zFract="0.4411505"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02197"
                           xFract="0.93739389"
                           y3="2.04235"
                           yFract="0.45536128"
                           z3="8.6059"
                           zFract="0.38497724"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14463"
                           xFract="0.77304596"
                           y3="3.73565"
                           yFract="0.83289856"
                           z3="11.67902"
                           zFract="0.52669166"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44603"
                           xFract="0.6621301"
                           y3="3.51826"
                           yFract="0.7844294"
                           z3="11.61064"
                           zFract="0.52584645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0492"
                           xFract="0.13443097"
                           y3="0.61596"
                           yFract="0.13733412"
                           z3="5.41381"
                           zFract="0.25120272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35604"
                           xFract="0.13715113"
                           y3="2.86632"
                           yFract="0.6390732"
                           z3="5.49288"
                           zFract="0.24740159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63462"
                           xFract="0.63225535"
                           y3="0.63408"
                           yFract="0.14137414"
                           z3="5.55144"
                           zFract="0.2502014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9092"
                           xFract="0.63013255"
                           y3="2.87189"
                           yFract="0.64031509"
                           z3="5.65204"
                           zFract="0.24752944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20833"
                           xFract="0.28614856"
                           y3="1.26763"
                           yFract="0.28263012"
                           z3="7.60946"
                           zFract="0.35029368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49613"
                           xFract="0.28237564"
                           y3="3.54331"
                           yFract="0.79001454"
                           z3="7.72978"
                           zFract="0.34845012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78074"
                           xFract="0.7829593"
                           y3="1.27223"
                           yFract="0.28365573"
                           z3="7.77448"
                           zFract="0.3506439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08467"
                           xFract="0.78352868"
                           y3="3.53689"
                           yFract="0.78858314"
                           z3="7.78921"
                           zFract="0.34379368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3604"
                           xFract="0.41355025"
                           y3="2.12595"
                           yFract="0.4740007"
                           z3="9.64073"
                           zFract="0.44130943"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0303"
                           xFract="0.93956185"
                           y3="2.03733"
                           yFract="0.45424203"
                           z3="8.60985"
                           zFract="0.38514783"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14414"
                           xFract="0.77403076"
                           y3="3.72593"
                           yFract="0.8307314"
                           z3="11.69471"
                           zFract="0.52744908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44638"
                           xFract="0.66342611"
                           y3="3.5072"
                           yFract="0.78196347"
                           z3="11.62688"
                           zFract="0.52662962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04633"
                           xFract="0.13374617"
                           y3="0.61713"
                           yFract="0.13759498"
                           z3="5.41249"
                           zFract="0.25114681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35433"
                           xFract="0.13672502"
                           y3="2.86718"
                           yFract="0.63926495"
                           z3="5.49184"
                           zFract="0.24735605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63177"
                           xFract="0.63168104"
                           y3="0.63429"
                           yFract="0.14142097"
                           z3="5.5491"
                           zFract="0.25009894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90801"
                           xFract="0.62996468"
                           y3="2.87133"
                           yFract="0.64019023"
                           z3="5.65052"
                           zFract="0.24746214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20449"
                           xFract="0.28503745"
                           y3="1.27095"
                           yFract="0.28337034"
                           z3="7.60969"
                           zFract="0.35031006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49237"
                           xFract="0.28128666"
                           y3="3.54657"
                           yFract="0.79074138"
                           z3="7.72809"
                           zFract="0.34837584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77601"
                           xFract="0.78181051"
                           y3="1.27434"
                           yFract="0.28412618"
                           z3="7.77417"
                           zFract="0.35063941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08105"
                           xFract="0.78235681"
                           y3="3.54114"
                           yFract="0.78953071"
                           z3="7.78857"
                           zFract="0.34376685"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35585"
                           xFract="0.4125762"
                           y3="2.1268"
                           yFract="0.47419021"
                           z3="9.63884"
                           zFract="0.44123202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02624"
                           xFract="0.93850483"
                           y3="2.03978"
                           yFract="0.45478828"
                           z3="8.60792"
                           zFract="0.38506446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14437"
                           xFract="0.77354879"
                           y3="3.73067"
                           yFract="0.83178822"
                           z3="11.68706"
                           zFract="0.52707981"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44621"
                           xFract="0.66279462"
                           y3="3.51259"
                           yFract="0.78316522"
                           z3="11.61896"
                           zFract="0.52624769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04702"
                           xFract="0.13395176"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.41281"
                           zFract="0.251161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35515"
                           xFract="0.13690798"
                           y3="2.86696"
                           yFract="0.6392159"
                           z3="5.49233"
                           zFract="0.24737716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63338"
                           xFract="0.63201007"
                           y3="0.63413"
                           yFract="0.14138529"
                           z3="5.54951"
                           zFract="0.25011389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90868"
                           xFract="0.63013752"
                           y3="2.87094"
                           yFract="0.64010327"
                           z3="5.65073"
                           zFract="0.24747076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20656"
                           xFract="0.28558869"
                           y3="1.26959"
                           yFract="0.28306712"
                           z3="7.61033"
                           zFract="0.35033653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49359"
                           xFract="0.28166357"
                           y3="3.5453"
                           yFract="0.79045823"
                           z3="7.72879"
                           zFract="0.34840745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77761"
                           xFract="0.78228976"
                           y3="1.27281"
                           yFract="0.28378505"
                           z3="7.77419"
                           zFract="0.35063829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08309"
                           xFract="0.78285672"
                           y3="3.54019"
                           yFract="0.7893189"
                           z3="7.7886"
                           zFract="0.34376396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35797"
                           xFract="0.41306935"
                           y3="2.12605"
                           yFract="0.47402299"
                           z3="9.63959"
                           zFract="0.44126252"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02831"
                           xFract="0.93904163"
                           y3="2.03855"
                           yFract="0.45451404"
                           z3="8.6086"
                           zFract="0.3850926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1456"
                           xFract="0.77397872"
                           y3="3.72894"
                           yFract="0.8314025"
                           z3="11.69069"
                           zFract="0.5272503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44497"
                           xFract="0.66287364"
                           y3="3.50972"
                           yFract="0.78252533"
                           z3="11.62244"
                           zFract="0.52642014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04719"
                           xFract="0.13400239"
                           y3="0.61632"
                           yFract="0.13741438"
                           z3="5.41289"
                           zFract="0.25116454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35536"
                           xFract="0.13695414"
                           y3="2.86691"
                           yFract="0.63920475"
                           z3="5.49246"
                           zFract="0.24738276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63378"
                           xFract="0.63209184"
                           y3="0.63409"
                           yFract="0.14137637"
                           z3="5.54961"
                           zFract="0.25011752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90884"
                           xFract="0.63017956"
                           y3="2.87084"
                           yFract="0.64008098"
                           z3="5.65078"
                           zFract="0.24747283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20709"
                           xFract="0.28572891"
                           y3="1.26925"
                           yFract="0.28299131"
                           z3="7.61049"
                           zFract="0.35034311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49389"
                           xFract="0.28175711"
                           y3="3.54498"
                           yFract="0.79038688"
                           z3="7.72896"
                           zFract="0.34841513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77801"
                           xFract="0.78241041"
                           y3="1.27242"
                           yFract="0.2836981"
                           z3="7.77419"
                           zFract="0.35063779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0836"
                           xFract="0.78298197"
                           y3="3.53995"
                           yFract="0.78926539"
                           z3="7.7886"
                           zFract="0.34376289"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35851"
                           xFract="0.41319485"
                           y3="2.12586"
                           yFract="0.47398063"
                           z3="9.63978"
                           zFract="0.44127024"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02883"
                           xFract="0.9391777"
                           y3="2.03823"
                           yFract="0.45444269"
                           z3="8.60877"
                           zFract="0.38509965"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14592"
                           xFract="0.77408945"
                           y3="3.7285"
                           yFract="0.8313044"
                           z3="11.6916"
                           zFract="0.52729302"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44466"
                           xFract="0.66289367"
                           y3="3.5090"
                           yFract="0.7823648"
                           z3="11.62332"
                           zFract="0.52646373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04738"
                           xFract="0.13411798"
                           y3="0.61561"
                           yFract="0.13725608"
                           z3="5.41293"
                           zFract="0.25116707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35619"
                           xFract="0.13712793"
                           y3="2.86679"
                           yFract="0.63917799"
                           z3="5.49287"
                           zFract="0.2473999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63551"
                           xFract="0.63245629"
                           y3="0.63382"
                           yFract="0.14131617"
                           z3="5.5493"
                           zFract="0.25009836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90964"
                           xFract="0.63044307"
                           y3="2.86986"
                           yFract="0.63986248"
                           z3="5.6505"
                           zFract="0.24745895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2093"
                           xFract="0.28628389"
                           y3="1.2681"
                           yFract="0.28273491"
                           z3="7.61186"
                           zFract="0.35040325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49468"
                           xFract="0.28202424"
                           y3="3.54395"
                           yFract="0.79015723"
                           z3="7.72956"
                           zFract="0.34844286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77914"
                           xFract="0.78284433"
                           y3="1.27048"
                           yFract="0.28326555"
                           z3="7.7742"
                           zFract="0.35063824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0859"
                           xFract="0.78343773"
                           y3="3.53985"
                           yFract="0.7892431"
                           z3="7.78843"
                           zFract="0.34374841"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36067"
                           xFract="0.41373683"
                           y3="2.12474"
                           yFract="0.47373091"
                           z3="9.64047"
                           zFract="0.44129841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03103"
                           xFract="0.93974963"
                           y3="2.03691"
                           yFract="0.45414838"
                           z3="8.60912"
                           zFract="0.38511201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14567"
                           xFract="0.77427879"
                           y3="3.72636"
                           yFract="0.83082727"
                           z3="11.69503"
                           zFract="0.52745904"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44493"
                           xFract="0.66320687"
                           y3="3.50665"
                           yFract="0.78184084"
                           z3="11.62688"
                           zFract="0.52663473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04761"
                           xFract="0.13425685"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.41298"
                           zFract="0.25117018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3572"
                           xFract="0.13733874"
                           y3="2.86665"
                           yFract="0.63914678"
                           z3="5.49338"
                           zFract="0.24742127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63759"
                           xFract="0.63289506"
                           y3="0.63349"
                           yFract="0.1412426"
                           z3="5.54892"
                           zFract="0.250075"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9106"
                           xFract="0.63075972"
                           y3="2.86868"
                           yFract="0.63959939"
                           z3="5.65016"
                           zFract="0.24744212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21196"
                           xFract="0.28695141"
                           y3="1.26672"
                           yFract="0.28242723"
                           z3="7.61352"
                           zFract="0.35047615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49562"
                           xFract="0.28234146"
                           y3="3.54273"
                           yFract="0.78988522"
                           z3="7.73028"
                           zFract="0.34847613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7805"
                           xFract="0.78336492"
                           y3="1.26816"
                           yFract="0.28274829"
                           z3="7.77422"
                           zFract="0.35063913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08866"
                           xFract="0.78398576"
                           y3="3.53972"
                           yFract="0.78921411"
                           z3="7.78823"
                           zFract="0.34373123"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36327"
                           xFract="0.41439053"
                           y3="2.12338"
                           yFract="0.47342769"
                           z3="9.6413"
                           zFract="0.44133231"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03367"
                           xFract="0.94043772"
                           y3="2.03531"
                           yFract="0.45379165"
                           z3="8.60955"
                           zFract="0.38512734"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14538"
                           xFract="0.77450927"
                           y3="3.72378"
                           yFract="0.83025203"
                           z3="11.69915"
                           zFract="0.52765844"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44525"
                           xFract="0.66358304"
                           y3="3.50382"
                           yFract="0.78120987"
                           z3="11.63117"
                           zFract="0.5268408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04808"
                           xFract="0.13453652"
                           y3="0.61306"
                           yFract="0.13668754"
                           z3="5.41307"
                           zFract="0.25117591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35921"
                           xFract="0.13775954"
                           y3="2.86636"
                           yFract="0.63908212"
                           z3="5.49438"
                           zFract="0.2474631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64174"
                           xFract="0.63376846"
                           y3="0.63285"
                           yFract="0.1410999"
                           z3="5.54816"
                           zFract="0.25002826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91251"
                           xFract="0.63138997"
                           y3="2.86633"
                           yFract="0.63907543"
                           z3="5.64947"
                           zFract="0.247408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21728"
                           xFract="0.28828535"
                           y3="1.26397"
                           yFract="0.28181409"
                           z3="7.61682"
                           zFract="0.35062099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4975"
                           xFract="0.28297813"
                           y3="3.54027"
                           yFract="0.78933674"
                           z3="7.73172"
                           zFract="0.34854271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78322"
                           xFract="0.78440832"
                           y3="1.2635"
                           yFract="0.2817093"
                           z3="7.77425"
                           zFract="0.35064048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09418"
                           xFract="0.78508181"
                           y3="3.53946"
                           yFract="0.78915614"
                           z3="7.78781"
                           zFract="0.34369593"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36847"
                           xFract="0.41569571"
                           y3="2.12068"
                           yFract="0.4728257"
                           z3="9.64295"
                           zFract="0.44139961"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03895"
                           xFract="0.94181278"
                           y3="2.03212"
                           yFract="0.45308041"
                           z3="8.61039"
                           zFract="0.38515703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1448"
                           xFract="0.77496911"
                           y3="3.71863"
                           yFract="0.82910379"
                           z3="11.7074"
                           zFract="0.5280577"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4459"
                           xFract="0.66433731"
                           y3="3.49816"
                           yFract="0.77994792"
                           z3="11.63974"
                           zFract="0.52725245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04796"
                           xFract="0.13446556"
                           y3="0.61349"
                           yFract="0.13678341"
                           z3="5.41305"
                           zFract="0.25117459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3587"
                           xFract="0.13765317"
                           y3="2.86643"
                           yFract="0.63909773"
                           z3="5.49413"
                           zFract="0.24745267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64069"
                           xFract="0.63354769"
                           y3="0.63301"
                           yFract="0.14113558"
                           z3="5.54835"
                           zFract="0.25003998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91203"
                           xFract="0.63123165"
                           y3="2.86692"
                           yFract="0.63920698"
                           z3="5.64965"
                           zFract="0.24741689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21594"
                           xFract="0.28794965"
                           y3="1.26466"
                           yFract="0.28196793"
                           z3="7.61599"
                           zFract="0.35058457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49703"
                           xFract="0.28281841"
                           y3="3.54089"
                           yFract="0.78947498"
                           z3="7.73136"
                           zFract="0.34852606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78254"
                           xFract="0.78414692"
                           y3="1.26467"
                           yFract="0.28197016"
                           z3="7.77425"
                           zFract="0.35064049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09279"
                           xFract="0.78480642"
                           y3="3.53952"
                           yFract="0.78916952"
                           z3="7.78792"
                           zFract="0.34370503"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36717"
                           xFract="0.41536886"
                           y3="2.12136"
                           yFract="0.47297731"
                           z3="9.64254"
                           zFract="0.4413829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03762"
                           xFract="0.94146569"
                           y3="2.03293"
                           yFract="0.45326101"
                           z3="8.61018"
                           zFract="0.38514962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14494"
                           xFract="0.77485179"
                           y3="3.71993"
                           yFract="0.82939364"
                           z3="11.70532"
                           zFract="0.52795705"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44573"
                           xFract="0.66414563"
                           y3="3.49959"
                           yFract="0.78026675"
                           z3="11.63758"
                           zFract="0.52714871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04882"
                           xFract="0.13468958"
                           y3="0.61297"
                           yFract="0.13666747"
                           z3="5.41315"
                           zFract="0.2511777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35943"
                           xFract="0.13787981"
                           y3="2.86566"
                           yFract="0.63892605"
                           z3="5.49399"
                           zFract="0.24744525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64094"
                           xFract="0.63365156"
                           y3="0.63251"
                           yFract="0.1410241"
                           z3="5.54719"
                           zFract="0.2499854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9130"
                           xFract="0.63151247"
                           y3="2.86608"
                           yFract="0.63901969"
                           z3="5.64934"
                           zFract="0.24740088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21716"
                           xFract="0.28827881"
                           y3="1.26382"
                           yFract="0.28178064"
                           z3="7.61748"
                           zFract="0.3506527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49814"
                           xFract="0.28309964"
                           y3="3.54029"
                           yFract="0.7893412"
                           z3="7.73145"
                           zFract="0.3485281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78434"
                           xFract="0.78457265"
                           y3="1.26397"
                           yFract="0.28181409"
                           z3="7.77487"
                           zFract="0.3506657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0940"
                           xFract="0.78511365"
                           y3="3.53886"
                           yFract="0.78902237"
                           z3="7.78779"
                           zFract="0.34369651"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36919"
                           xFract="0.4159382"
                           y3="2.11975"
                           yFract="0.47261835"
                           z3="9.64335"
                           zFract="0.44141795"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03916"
                           xFract="0.94187782"
                           y3="2.0319"
                           yFract="0.45303136"
                           z3="8.60922"
                           zFract="0.38510163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14489"
                           xFract="0.77504093"
                           y3="3.71814"
                           yFract="0.82899454"
                           z3="11.7083"
                           zFract="0.52810069"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44591"
                           xFract="0.66440922"
                           y3="3.49753"
                           yFract="0.77980745"
                           z3="11.64064"
                           zFract="0.52729591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0514"
                           xFract="0.13536273"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.41345"
                           zFract="0.25118702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36162"
                           xFract="0.13856198"
                           y3="2.86333"
                           yFract="0.63840655"
                           z3="5.49358"
                           zFract="0.24742349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64167"
                           xFract="0.6339615"
                           y3="0.63099"
                           yFract="0.1406852"
                           z3="5.5437"
                           zFract="0.24982128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91589"
                           xFract="0.63235218"
                           y3="2.86355"
                           yFract="0.6384556"
                           z3="5.64844"
                           zFract="0.24735433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22081"
                           xFract="0.28926322"
                           y3="1.26131"
                           yFract="0.28122102"
                           z3="7.62197"
                           zFract="0.35085806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50146"
                           xFract="0.28393919"
                           y3="3.53851"
                           yFract="0.78894433"
                           z3="7.73173"
                           zFract="0.3485347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78977"
                           xFract="0.78585788"
                           y3="1.26185"
                           yFract="0.28134141"
                           z3="7.77676"
                           zFract="0.35074268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09763"
                           xFract="0.78603645"
                           y3="3.53687"
                           yFract="0.78857868"
                           z3="7.78741"
                           zFract="0.34367144"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37526"
                           xFract="0.41764702"
                           y3="2.11493"
                           yFract="0.47154368"
                           z3="9.6458"
                           zFract="0.441524"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04378"
                           xFract="0.94311085"
                           y3="2.02884"
                           yFract="0.4523491"
                           z3="8.60632"
                           zFract="0.38495668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14472"
                           xFract="0.77560447"
                           y3="3.71277"
                           yFract="0.82779725"
                           z3="11.71723"
                           zFract="0.5285312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44645"
                           xFract="0.66519998"
                           y3="3.49135"
                           yFract="0.77842956"
                           z3="11.6498"
                           zFract="0.52773656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0520"
                           xFract="0.13551871"
                           y3="0.61104"
                           yFract="0.13623716"
                           z3="5.41352"
                           zFract="0.25118919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36214"
                           xFract="0.13872248"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.49349"
                           zFract="0.24741865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64184"
                           xFract="0.63403435"
                           y3="0.63063"
                           yFract="0.14060493"
                           z3="5.54287"
                           zFract="0.24978226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91657"
                           xFract="0.63255028"
                           y3="2.86295"
                           yFract="0.63832183"
                           z3="5.64822"
                           zFract="0.247343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22168"
                           xFract="0.28949806"
                           y3="1.26071"
                           yFract="0.28108724"
                           z3="7.62302"
                           zFract="0.35090606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50225"
                           xFract="0.28413745"
                           y3="3.5381"
                           yFract="0.78885292"
                           z3="7.7318"
                           zFract="0.3485364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79104"
                           xFract="0.78615894"
                           y3="1.26135"
                           yFract="0.28122993"
                           z3="7.7772"
                           zFract="0.3507606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09849"
                           xFract="0.78625491"
                           y3="3.5364"
                           yFract="0.78847389"
                           z3="7.78733"
                           zFract="0.34366598"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37669"
                           xFract="0.41805009"
                           y3="2.11379"
                           yFract="0.47128951"
                           z3="9.64638"
                           zFract="0.44154912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04487"
                           xFract="0.94340265"
                           y3="2.02811"
                           yFract="0.45218634"
                           z3="8.60564"
                           zFract="0.38492269"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14469"
                           xFract="0.77573972"
                           y3="3.7115"
                           yFract="0.82751409"
                           z3="11.71933"
                           zFract="0.52863242"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44657"
                           xFract="0.66538533"
                           y3="3.48989"
                           yFract="0.77810404"
                           z3="11.65197"
                           zFract="0.52784097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05393"
                           xFract="0.13600068"
                           y3="0.61006"
                           yFract="0.13601866"
                           z3="5.41438"
                           zFract="0.2512258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36342"
                           xFract="0.13915542"
                           y3="2.86112"
                           yFract="0.63791381"
                           z3="5.4931"
                           zFract="0.24739935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64142"
                           xFract="0.63411863"
                           y3="0.62914"
                           yFract="0.14027272"
                           z3="5.54267"
                           zFract="0.24977653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91791"
                           xFract="0.63292262"
                           y3="2.86193"
                           yFract="0.63809441"
                           z3="5.64855"
                           zFract="0.24735639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2244"
                           xFract="0.2902216"
                           y3="1.25893"
                           yFract="0.28069037"
                           z3="7.62366"
                           zFract="0.35093136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50493"
                           xFract="0.28480995"
                           y3="3.53671"
                           yFract="0.788543"
                           z3="7.73126"
                           zFract="0.34850553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79244"
                           xFract="0.7865029"
                           y3="1.26069"
                           yFract="0.28108278"
                           z3="7.77739"
                           zFract="0.35076662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09923"
                           xFract="0.7864746"
                           y3="3.53571"
                           yFract="0.78832004"
                           z3="7.7863"
                           zFract="0.34361643"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3798"
                           xFract="0.41895566"
                           y3="2.11105"
                           yFract="0.4706786"
                           z3="9.64717"
                           zFract="0.44158197"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04668"
                           xFract="0.94378367"
                           y3="2.02783"
                           yFract="0.45212391"
                           z3="8.60421"
                           zFract="0.38485051"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14654"
                           xFract="0.77634504"
                           y3="3.70927"
                           yFract="0.82701689"
                           z3="11.7242"
                           zFract="0.52886042"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44518"
                           xFract="0.66554641"
                           y3="3.48602"
                           yFract="0.77724119"
                           z3="11.65656"
                           zFract="0.52806786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05313"
                           xFract="0.13580048"
                           y3="0.61047"
                           yFract="0.13611007"
                           z3="5.41402"
                           zFract="0.25121045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36289"
                           xFract="0.13897632"
                           y3="2.86181"
                           yFract="0.63806765"
                           z3="5.49326"
                           zFract="0.24740727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6416"
                           xFract="0.63408457"
                           y3="0.62976"
                           yFract="0.14041096"
                           z3="5.54275"
                           zFract="0.24977874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91735"
                           xFract="0.63276771"
                           y3="2.86235"
                           yFract="0.63818805"
                           z3="5.64841"
                           zFract="0.24735071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22327"
                           xFract="0.28992095"
                           y3="1.25967"
                           yFract="0.28085536"
                           z3="7.6234"
                           zFract="0.35092113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50382"
                           xFract="0.28453094"
                           y3="3.53729"
                           yFract="0.78867232"
                           z3="7.73148"
                           zFract="0.34851814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79186"
                           xFract="0.78635968"
                           y3="1.26097"
                           yFract="0.28114521"
                           z3="7.77731"
                           zFract="0.35076405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09892"
                           xFract="0.78638246"
                           y3="3.5360"
                           yFract="0.7883847"
                           z3="7.78673"
                           zFract="0.34363711"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3785"
                           xFract="0.41857772"
                           y3="2.11219"
                           yFract="0.47093277"
                           z3="9.64684"
                           zFract="0.44156826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04593"
                           xFract="0.94362646"
                           y3="2.02794"
                           yFract="0.45214844"
                           z3="8.6048"
                           zFract="0.38488031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14577"
                           xFract="0.77609289"
                           y3="3.7102"
                           yFract="0.82722424"
                           z3="11.72218"
                           zFract="0.52876585"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44576"
                           xFract="0.66547973"
                           y3="3.48763"
                           yFract="0.77760015"
                           z3="11.65465"
                           zFract="0.52797344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0545"
                           xFract="0.13615863"
                           y3="0.60963"
                           yFract="0.13592278"
                           z3="5.41487"
                           zFract="0.25124798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3638"
                           xFract="0.13928775"
                           y3="2.86059"
                           yFract="0.63779564"
                           z3="5.4930"
                           zFract="0.24739443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64119"
                           xFract="0.63414969"
                           y3="0.62846"
                           yFract="0.14012111"
                           z3="5.54335"
                           zFract="0.24981039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91814"
                           xFract="0.63299041"
                           y3="2.86172"
                           yFract="0.63804759"
                           z3="5.64887"
                           zFract="0.24737117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2254"
                           xFract="0.29047602"
                           y3="1.25838"
                           yFract="0.28056774"
                           z3="7.62311"
                           zFract="0.35090346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50594"
                           xFract="0.28507185"
                           y3="3.53611"
                           yFract="0.78840923"
                           z3="7.73092"
                           zFract="0.34848759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79225"
                           xFract="0.7864795"
                           y3="1.26057"
                           yFract="0.28105603"
                           z3="7.77704"
                           zFract="0.35075086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09915"
                           xFract="0.78647469"
                           y3="3.53557"
                           yFract="0.78828883"
                           z3="7.78569"
                           zFract="0.34358813"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38061"
                           xFract="0.41919111"
                           y3="2.11034"
                           yFract="0.4705203"
                           z3="9.64705"
                           zFract="0.44157516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04697"
                           xFract="0.94378199"
                           y3="2.02835"
                           yFract="0.45223985"
                           z3="8.60388"
                           zFract="0.38483325"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14545"
                           xFract="0.77626315"
                           y3="3.70811"
                           yFract="0.82675826"
                           z3="11.72541"
                           zFract="0.52892256"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44652"
                           xFract="0.66586989"
                           y3="3.48544"
                           yFract="0.77711187"
                           z3="11.65799"
                           zFract="0.52813239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05569"
                           xFract="0.13647088"
                           y3="0.60889"
                           yFract="0.13575779"
                           z3="5.4156"
                           zFract="0.2512802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.13956014"
                           y3="2.85953"
                           yFract="0.63755931"
                           z3="5.49276"
                           zFract="0.24738257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64084"
                           xFract="0.63420864"
                           y3="0.62732"
                           yFract="0.13986694"
                           z3="5.54387"
                           zFract="0.24983782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91882"
                           xFract="0.63318407"
                           y3="2.86116"
                           yFract="0.63792273"
                           z3="5.64927"
                           zFract="0.247389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22727"
                           xFract="0.29096193"
                           y3="1.25726"
                           yFract="0.28031803"
                           z3="7.62285"
                           zFract="0.35088768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5078"
                           xFract="0.28554584"
                           y3="3.53508"
                           yFract="0.78817958"
                           z3="7.73043"
                           zFract="0.34846084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7926"
                           xFract="0.78658493"
                           y3="1.26023"
                           yFract="0.28098022"
                           z3="7.7768"
                           zFract="0.35073911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09935"
                           xFract="0.78655445"
                           y3="3.5352"
                           yFract="0.78820634"
                           z3="7.78478"
                           zFract="0.34354527"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38246"
                           xFract="0.41972869"
                           y3="2.10872"
                           yFract="0.4701591"
                           z3="9.64724"
                           zFract="0.44158149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04789"
                           xFract="0.94392098"
                           y3="2.0287"
                           yFract="0.45231789"
                           z3="8.60308"
                           zFract="0.38479229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14517"
                           xFract="0.77641115"
                           y3="3.70629"
                           yFract="0.82635247"
                           z3="11.72824"
                           zFract="0.52905984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44719"
                           xFract="0.66621266"
                           y3="3.48352"
                           yFract="0.77668379"
                           z3="11.66092"
                           zFract="0.52827181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05625"
                           xFract="0.13667688"
                           y3="0.60801"
                           yFract="0.13556159"
                           z3="5.41617"
                           zFract="0.25130693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36531"
                           xFract="0.1397807"
                           y3="2.85878"
                           yFract="0.63739209"
                           z3="5.49263"
                           zFract="0.24737565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64118"
                           xFract="0.63439654"
                           y3="0.62622"
                           yFract="0.13962168"
                           z3="5.54453"
                           zFract="0.24986979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91921"
                           xFract="0.63335831"
                           y3="2.86027"
                           yFract="0.6377243"
                           z3="5.64936"
                           zFract="0.2473936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22826"
                           xFract="0.29120997"
                           y3="1.25675"
                           yFract="0.28020432"
                           z3="7.62219"
                           zFract="0.35085455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50923"
                           xFract="0.28593669"
                           y3="3.53405"
                           yFract="0.78794993"
                           z3="7.73009"
                           zFract="0.3484424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79306"
                           xFract="0.78673383"
                           y3="1.25969"
                           yFract="0.28085982"
                           z3="7.77633"
                           zFract="0.35071652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10001"
                           xFract="0.7867609"
                           y3="3.53449"
                           yFract="0.78804803"
                           z3="7.78405"
                           zFract="0.34351013"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38406"
                           xFract="0.4202146"
                           y3="2.10713"
                           yFract="0.4698046"
                           z3="9.64688"
                           zFract="0.44156256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04887"
                           xFract="0.9440327"
                           y3="2.0294"
                           yFract="0.45247396"
                           z3="8.60221"
                           zFract="0.38474727"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14584"
                           xFract="0.77670949"
                           y3="3.70477"
                           yFract="0.82601357"
                           z3="11.73112"
                           zFract="0.52919623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44707"
                           xFract="0.66643269"
                           y3="3.48133"
                           yFract="0.77619551"
                           z3="11.66369"
                           zFract="0.52840642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0566"
                           xFract="0.13680674"
                           y3="0.60745"
                           yFract="0.13543673"
                           z3="5.41652"
                           zFract="0.25132336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36575"
                           xFract="0.13991907"
                           y3="2.8583"
                           yFract="0.63728507"
                           z3="5.49255"
                           zFract="0.24737141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64139"
                           xFract="0.63451377"
                           y3="0.62553"
                           yFract="0.13946784"
                           z3="5.54495"
                           zFract="0.24989014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91945"
                           xFract="0.63346691"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.64942"
                           zFract="0.24739668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22889"
                           xFract="0.29136619"
                           y3="1.25644"
                           yFract="0.2801352"
                           z3="7.62178"
                           zFract="0.35083392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51012"
                           xFract="0.28617983"
                           y3="3.53341"
                           yFract="0.78780724"
                           z3="7.72987"
                           zFract="0.34843053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79335"
                           xFract="0.78682766"
                           y3="1.25935"
                           yFract="0.28078401"
                           z3="7.77603"
                           zFract="0.35070211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10042"
                           xFract="0.78688903"
                           y3="3.53405"
                           yFract="0.78794993"
                           z3="7.78359"
                           zFract="0.34348799"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38507"
                           xFract="0.42052093"
                           y3="2.10613"
                           yFract="0.46958164"
                           z3="9.64665"
                           zFract="0.44155047"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04949"
                           xFract="0.94410369"
                           y3="2.02984"
                           yFract="0.45257206"
                           z3="8.60166"
                           zFract="0.38471881"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14626"
                           xFract="0.7768962"
                           y3="3.70382"
                           yFract="0.82580176"
                           z3="11.73293"
                           zFract="0.52928195"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44699"
                           xFract="0.66656937"
                           y3="3.47996"
                           yFract="0.77589005"
                           z3="11.66543"
                           zFract="0.52849097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05675"
                           xFract="0.13690238"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.41671"
                           zFract="0.25133289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36616"
                           xFract="0.14004165"
                           y3="2.85791"
                           yFract="0.63719811"
                           z3="5.49249"
                           zFract="0.24736805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64188"
                           xFract="0.63468069"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.54524"
                           zFract="0.24990349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91962"
                           xFract="0.63358085"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.6493"
                           zFract="0.24739175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22917"
                           xFract="0.29143476"
                           y3="1.25631"
                           yFract="0.28010622"
                           z3="7.6213"
                           zFract="0.3508107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51084"
                           xFract="0.28638678"
                           y3="3.5328"
                           yFract="0.78767123"
                           z3="7.72973"
                           zFract="0.34842287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79382"
                           xFract="0.78696961"
                           y3="1.25889"
                           yFract="0.28068145"
                           z3="7.77572"
                           zFract="0.3506869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10107"
                           xFract="0.78707467"
                           y3="3.53351"
                           yFract="0.78782953"
                           z3="7.78325"
                           zFract="0.34347099"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38602"
                           xFract="0.42082232"
                           y3="2.10507"
                           yFract="0.4693453"
                           z3="9.64625"
                           zFract="0.44153064"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05018"
                           xFract="0.944186"
                           y3="2.0303"
                           yFract="0.45267462"
                           z3="8.60108"
                           zFract="0.38468871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1462"
                           xFract="0.77701454"
                           y3="3.70265"
                           yFract="0.8255409"
                           z3="11.73479"
                           zFract="0.52937177"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44748"
                           xFract="0.66680627"
                           y3="3.47868"
                           yFract="0.77560467"
                           z3="11.6673"
                           zFract="0.52857987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05708"
                           xFract="0.13711389"
                           y3="0.60552"
                           yFract="0.13500642"
                           z3="5.41715"
                           zFract="0.2513549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36706"
                           xFract="0.14031227"
                           y3="2.85704"
                           yFract="0.63700414"
                           z3="5.49234"
                           zFract="0.24735983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64297"
                           xFract="0.63505135"
                           y3="0.62344"
                           yFract="0.13900186"
                           z3="5.54588"
                           zFract="0.24993292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91999"
                           xFract="0.6338323"
                           y3="2.85736"
                           yFract="0.63707549"
                           z3="5.64902"
                           zFract="0.24738018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22979"
                           xFract="0.29158462"
                           y3="1.25604"
                           yFract="0.28004602"
                           z3="7.62024"
                           zFract="0.35075938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51242"
                           xFract="0.28684106"
                           y3="3.53146"
                           yFract="0.78737247"
                           z3="7.7294"
                           zFract="0.34840499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79488"
                           xFract="0.78728671"
                           y3="1.25788"
                           yFract="0.28045626"
                           z3="7.77504"
                           zFract="0.35065347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10251"
                           xFract="0.78748523"
                           y3="3.53232"
                           yFract="0.78756421"
                           z3="7.78248"
                           zFract="0.34343251"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38812"
                           xFract="0.42148819"
                           y3="2.10273"
                           yFract="0.46882358"
                           z3="9.64538"
                           zFract="0.44148746"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0517"
                           xFract="0.94436436"
                           y3="2.03134"
                           yFract="0.4529065"
                           z3="8.59978"
                           zFract="0.38462129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14605"
                           xFract="0.77727431"
                           y3="3.70005"
                           yFract="0.82496121"
                           z3="11.73889"
                           zFract="0.52956986"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44856"
                           xFract="0.66733159"
                           y3="3.47583"
                           yFract="0.77496923"
                           z3="11.67146"
                           zFract="0.52877765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05708"
                           xFract="0.13717164"
                           y3="0.6050"
                           yFract="0.13489048"
                           z3="5.41695"
                           zFract="0.25134634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36728"
                           xFract="0.14038812"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.49223"
                           zFract="0.24735451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.63522337"
                           y3="0.62304"
                           yFract="0.13891267"
                           z3="5.54572"
                           zFract="0.24992414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92011"
                           xFract="0.63393435"
                           y3="2.85665"
                           yFract="0.63691718"
                           z3="5.64862"
                           zFract="0.24736216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22964"
                           xFract="0.29155006"
                           y3="1.25609"
                           yFract="0.28005717"
                           z3="7.61987"
                           zFract="0.35074229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51271"
                           xFract="0.28694155"
                           y3="3.53106"
                           yFract="0.78728328"
                           z3="7.7294"
                           zFract="0.34840482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79559"
                           xFract="0.78748506"
                           y3="1.25733"
                           yFract="0.28033364"
                           z3="7.77489"
                           zFract="0.35064527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1033"
                           xFract="0.78767238"
                           y3="3.53201"
                           yFract="0.78749509"
                           z3="7.78237"
                           zFract="0.34342557"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38863"
                           xFract="0.42168675"
                           y3="2.10183"
                           yFract="0.46862291"
                           z3="9.64489"
                           zFract="0.44146439"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05228"
                           xFract="0.94445094"
                           y3="2.03157"
                           yFract="0.45295778"
                           z3="8.59937"
                           zFract="0.3845999"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14653"
                           xFract="0.77746484"
                           y3="3.69917"
                           yFract="0.824765"
                           z3="11.74057"
                           zFract="0.52964916"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44855"
                           xFract="0.66747404"
                           y3="3.47453"
                           yFract="0.77467938"
                           z3="11.67304"
                           zFract="0.52885435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05706"
                           xFract="0.13726551"
                           y3="0.60412"
                           yFract="0.13469428"
                           z3="5.41663"
                           zFract="0.25133278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36765"
                           xFract="0.14051519"
                           y3="2.85624"
                           yFract="0.63682577"
                           z3="5.49204"
                           zFract="0.24734532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64474"
                           xFract="0.63551238"
                           y3="0.62237"
                           yFract="0.13876329"
                           z3="5.54545"
                           zFract="0.24990933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92031"
                           xFract="0.63410296"
                           y3="2.85548"
                           yFract="0.63665632"
                           z3="5.64795"
                           zFract="0.24733195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22939"
                           xFract="0.29149174"
                           y3="1.25618"
                           yFract="0.28007723"
                           z3="7.61924"
                           zFract="0.35071315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5132"
                           xFract="0.28710958"
                           y3="3.5304"
                           yFract="0.78713613"
                           z3="7.7294"
                           zFract="0.34840451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79677"
                           xFract="0.78781425"
                           y3="1.25642"
                           yFract="0.28013074"
                           z3="7.77463"
                           zFract="0.35063112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10463"
                           xFract="0.78798838"
                           y3="3.53148"
                           yFract="0.78737693"
                           z3="7.78219"
                           zFract="0.34341413"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38948"
                           xFract="0.42201656"
                           y3="2.10034"
                           yFract="0.4682907"
                           z3="9.64408"
                           zFract="0.44142624"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05324"
                           xFract="0.94459434"
                           y3="2.03195"
                           yFract="0.4530425"
                           z3="8.59868"
                           zFract="0.38456396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14733"
                           xFract="0.77778054"
                           y3="3.69772"
                           yFract="0.82444171"
                           z3="11.74337"
                           zFract="0.52978129"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44852"
                           xFract="0.66770924"
                           y3="3.47236"
                           yFract="0.77419556"
                           z3="11.67568"
                           zFract="0.52898254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05711"
                           xFract="0.13733293"
                           y3="0.6036"
                           yFract="0.13457834"
                           z3="5.41616"
                           zFract="0.25131134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36778"
                           xFract="0.14057808"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.49185"
                           zFract="0.24733655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64542"
                           xFract="0.63567938"
                           y3="0.62205"
                           yFract="0.13869194"
                           z3="5.54499"
                           zFract="0.24988621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92051"
                           xFract="0.63421493"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.64745"
                           zFract="0.2473089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22921"
                           xFract="0.29146027"
                           y3="1.25615"
                           yFract="0.28007054"
                           z3="7.61883"
                           zFract="0.35069439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51337"
                           xFract="0.2871791"
                           y3="3.53007"
                           yFract="0.78706255"
                           z3="7.72948"
                           zFract="0.34840834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79758"
                           xFract="0.78804082"
                           y3="1.25579"
                           yFract="0.27999028"
                           z3="7.77455"
                           zFract="0.35062607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10541"
                           xFract="0.78814472"
                           y3="3.53143"
                           yFract="0.78736578"
                           z3="7.78214"
                           zFract="0.3434096"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38979"
                           xFract="0.42217423"
                           y3="2.09946"
                           yFract="0.4680945"
                           z3="9.64355"
                           zFract="0.44140182"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05375"
                           xFract="0.94468516"
                           y3="2.03202"
                           yFract="0.45305811"
                           z3="8.59842"
                           zFract="0.38455012"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14724"
                           xFract="0.77788753"
                           y3="3.6966"
                           yFract="0.82419199"
                           z3="11.74507"
                           zFract="0.52986358"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44917"
                           xFract="0.66796485"
                           y3="3.47119"
                           yFract="0.7739347"
                           z3="11.67739"
                           zFract="0.52906324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05715"
                           xFract="0.13739841"
                           y3="0.60308"
                           yFract="0.1344624"
                           z3="5.4157"
                           zFract="0.25129041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36791"
                           xFract="0.14064097"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.49165"
                           zFract="0.24732732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6461"
                           xFract="0.63584638"
                           y3="0.62173"
                           yFract="0.13862059"
                           z3="5.54453"
                           zFract="0.2498631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9207"
                           xFract="0.63432496"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.64695"
                           zFract="0.24728588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22903"
                           xFract="0.29142991"
                           y3="1.25611"
                           yFract="0.28006163"
                           z3="7.61841"
                           zFract="0.35067518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51354"
                           xFract="0.28724862"
                           y3="3.52974"
                           yFract="0.78698898"
                           z3="7.72955"
                           zFract="0.3484117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7984"
                           xFract="0.78827043"
                           y3="1.25515"
                           yFract="0.27984758"
                           z3="7.77446"
                           zFract="0.35062052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10621"
                           xFract="0.78830494"
                           y3="3.53138"
                           yFract="0.78735463"
                           z3="7.78208"
                           zFract="0.34340455"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3901"
                           xFract="0.422333"
                           y3="2.09857"
                           yFract="0.46789607"
                           z3="9.64302"
                           zFract="0.44137743"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05427"
                           xFract="0.94477792"
                           y3="2.03209"
                           yFract="0.45307372"
                           z3="8.59816"
                           zFract="0.38453624"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14714"
                           xFract="0.7779937"
                           y3="3.69547"
                           yFract="0.82394005"
                           z3="11.74679"
                           zFract="0.52994685"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44982"
                           xFract="0.66822268"
                           y3="3.4700"
                           yFract="0.77366938"
                           z3="11.67912"
                           zFract="0.52914492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05733"
                           xFract="0.13746431"
                           y3="0.6028"
                           yFract="0.13439997"
                           z3="5.41524"
                           zFract="0.25126867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36789"
                           xFract="0.14066598"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.49146"
                           zFract="0.24731885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64633"
                           xFract="0.63590196"
                           y3="0.62163"
                           yFract="0.1385983"
                           z3="5.54405"
                           zFract="0.24983997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92094"
                           xFract="0.63439357"
                           y3="2.85396"
                           yFract="0.63631742"
                           z3="5.64674"
                           zFract="0.24727562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22913"
                           xFract="0.2914759"
                           y3="1.25587"
                           yFract="0.28000812"
                           z3="7.61807"
                           zFract="0.35065926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51363"
                           xFract="0.28728268"
                           y3="3.52959"
                           yFract="0.78695553"
                           z3="7.72959"
                           zFract="0.34841358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79874"
                           xFract="0.7883717"
                           y3="1.25483"
                           yFract="0.27977624"
                           z3="7.77446"
                           zFract="0.35062008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10646"
                           xFract="0.78831884"
                           y3="3.53169"
                           yFract="0.78742375"
                           z3="7.78203"
                           zFract="0.34340095"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3901"
                           xFract="0.42238854"
                           y3="2.09807"
                           yFract="0.46778459"
                           z3="9.64277"
                           zFract="0.44136647"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0544"
                           xFract="0.94481749"
                           y3="2.03196"
                           yFract="0.45304473"
                           z3="8.59826"
                           zFract="0.3845408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14743"
                           xFract="0.77811418"
                           y3="3.69489"
                           yFract="0.82381073"
                           z3="11.74783"
                           zFract="0.52999602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44994"
                           xFract="0.66833695"
                           y3="3.46918"
                           yFract="0.77348655"
                           z3="11.6801"
                           zFract="0.52919215"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05789"
                           xFract="0.13766698"
                           y3="0.60195"
                           yFract="0.13421046"
                           z3="5.41385"
                           zFract="0.25120293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36781"
                           xFract="0.14073603"
                           y3="2.85453"
                           yFract="0.63644451"
                           z3="5.49089"
                           zFract="0.24729349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64703"
                           xFract="0.63606838"
                           y3="0.62135"
                           yFract="0.13853587"
                           z3="5.5426"
                           zFract="0.24977005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92165"
                           xFract="0.63459748"
                           y3="2.85336"
                           yFract="0.63618365"
                           z3="5.64611"
                           zFract="0.24724487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22942"
                           xFract="0.29161415"
                           y3="1.25513"
                           yFract="0.27984313"
                           z3="7.61705"
                           zFract="0.35061156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51391"
                           xFract="0.28738457"
                           y3="3.52916"
                           yFract="0.78685966"
                           z3="7.72971"
                           zFract="0.34841914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79975"
                           xFract="0.78867358"
                           y3="1.25387"
                           yFract="0.2795622"
                           z3="7.77446"
                           zFract="0.35061877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10722"
                           xFract="0.78835915"
                           y3="3.53265"
                           yFract="0.78763779"
                           z3="7.78189"
                           zFract="0.34339055"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39008"
                           xFract="0.42255237"
                           y3="2.09656"
                           yFract="0.46744792"
                           z3="9.64201"
                           zFract="0.44133322"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05478"
                           xFract="0.94493538"
                           y3="2.03156"
                           yFract="0.45295555"
                           z3="8.59855"
                           zFract="0.38455404"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14828"
                           xFract="0.77847065"
                           y3="3.69316"
                           yFract="0.82342501"
                           z3="11.75097"
                           zFract="0.5301445"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45028"
                           xFract="0.668677"
                           y3="3.46671"
                           yFract="0.77293584"
                           z3="11.68304"
                           zFract="0.52933391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05809"
                           xFract="0.13773785"
                           y3="0.60166"
                           yFract="0.1341458"
                           z3="5.41337"
                           zFract="0.25118021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36778"
                           xFract="0.14076022"
                           y3="2.85426"
                           yFract="0.63638431"
                           z3="5.49069"
                           zFract="0.2472846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64727"
                           xFract="0.63612589"
                           y3="0.62125"
                           yFract="0.13851357"
                           z3="5.54209"
                           zFract="0.24974548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92189"
                           xFract="0.6346672"
                           y3="2.85315"
                           yFract="0.63613683"
                           z3="5.64589"
                           zFract="0.24723415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22953"
                           xFract="0.29166318"
                           y3="1.25488"
                           yFract="0.27978739"
                           z3="7.61669"
                           zFract="0.35059469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5140"
                           xFract="0.28741862"
                           y3="3.52901"
                           yFract="0.78682622"
                           z3="7.72975"
                           zFract="0.34842102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8001"
                           xFract="0.78877901"
                           y3="1.25353"
                           yFract="0.27948639"
                           z3="7.77445"
                           zFract="0.35061785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10748"
                           xFract="0.78837277"
                           y3="3.53298"
                           yFract="0.78771137"
                           z3="7.78185"
                           zFract="0.34338737"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39007"
                           xFract="0.42260819"
                           y3="2.09604"
                           yFract="0.46733198"
                           z3="9.64175"
                           zFract="0.44132186"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05491"
                           xFract="0.94497495"
                           y3="2.03143"
                           yFract="0.45292657"
                           z3="8.59865"
                           zFract="0.3845586"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14858"
                           xFract="0.77859639"
                           y3="3.69255"
                           yFract="0.82328901"
                           z3="11.75206"
                           zFract="0.53019605"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4504"
                           xFract="0.6687946"
                           y3="3.46586"
                           yFract="0.77274633"
                           z3="11.68406"
                           zFract="0.52938308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05834"
                           xFract="0.13782061"
                           y3="0.60135"
                           yFract="0.13407668"
                           z3="5.41294"
                           zFract="0.25115973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36776"
                           xFract="0.14078745"
                           y3="2.85398"
                           yFract="0.63632188"
                           z3="5.49053"
                           zFract="0.24727758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64741"
                           xFract="0.63615851"
                           y3="0.6212"
                           yFract="0.13850243"
                           z3="5.5416"
                           zFract="0.24972205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92217"
                           xFract="0.63473355"
                           y3="2.85304"
                           yFract="0.6361123"
                           z3="5.64583"
                           zFract="0.2472307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2297"
                           xFract="0.29172604"
                           y3="1.25461"
                           yFract="0.27972719"
                           z3="7.61628"
                           zFract="0.35057532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51415"
                           xFract="0.28746761"
                           y3="3.52883"
                           yFract="0.78678608"
                           z3="7.72972"
                           zFract="0.34841947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80039"
                           xFract="0.78885396"
                           y3="1.25336"
                           yFract="0.27944849"
                           z3="7.77444"
                           zFract="0.35061683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10757"
                           xFract="0.78836018"
                           y3="3.53325"
                           yFract="0.78777156"
                           z3="7.78178"
                           zFract="0.34338336"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38998"
                           xFract="0.42265743"
                           y3="2.09544"
                           yFract="0.4671982"
                           z3="9.64152"
                           zFract="0.44131227"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05498"
                           xFract="0.94500736"
                           y3="2.03126"
                           yFract="0.45288866"
                           z3="8.59878"
                           zFract="0.38456481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14852"
                           xFract="0.77866809"
                           y3="3.6918"
                           yFract="0.82312179"
                           z3="11.75316"
                           zFract="0.53024934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45093"
                           xFract="0.6689837"
                           y3="3.46508"
                           yFract="0.77257242"
                           z3="11.68515"
                           zFract="0.52943425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05862"
                           xFract="0.13791139"
                           y3="0.60102"
                           yFract="0.1340031"
                           z3="5.41247"
                           zFract="0.25113731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36774"
                           xFract="0.1408169"
                           y3="2.85368"
                           yFract="0.63625499"
                           z3="5.49036"
                           zFract="0.24727012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64756"
                           xFract="0.63619417"
                           y3="0.62114"
                           yFract="0.13848905"
                           z3="5.54106"
                           zFract="0.24969626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92248"
                           xFract="0.63480681"
                           y3="2.85292"
                           yFract="0.63608555"
                           z3="5.64577"
                           zFract="0.24722718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22989"
                           xFract="0.29179498"
                           y3="1.25432"
                           yFract="0.27966253"
                           z3="7.61582"
                           zFract="0.35055357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51432"
                           xFract="0.28752269"
                           y3="3.52863"
                           yFract="0.78674149"
                           z3="7.72968"
                           zFract="0.34841743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80071"
                           xFract="0.78893692"
                           y3="1.25317"
                           yFract="0.27940613"
                           z3="7.77442"
                           zFract="0.35061528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10767"
                           xFract="0.78834731"
                           y3="3.53354"
                           yFract="0.78783622"
                           z3="7.78171"
                           zFract="0.34337928"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38988"
                           xFract="0.42271029"
                           y3="2.09479"
                           yFract="0.46705328"
                           z3="9.64126"
                           zFract="0.44130139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05507"
                           xFract="0.94504586"
                           y3="2.03107"
                           yFract="0.4528463"
                           z3="8.59892"
                           zFract="0.38457147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14846"
                           xFract="0.77874756"
                           y3="3.69098"
                           yFract="0.82293896"
                           z3="11.75437"
                           zFract="0.53030793"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45151"
                           xFract="0.66918912"
                           y3="3.46424"
                           yFract="0.77238513"
                           z3="11.68635"
                           zFract="0.52949056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05879"
                           xFract="0.13796647"
                           y3="0.60082"
                           yFract="0.13395851"
                           z3="5.41235"
                           zFract="0.2511315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36775"
                           xFract="0.14083216"
                           y3="2.85356"
                           yFract="0.63622824"
                           z3="5.49038"
                           zFract="0.24727124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.63618808"
                           y3="0.62116"
                           yFract="0.13849351"
                           z3="5.54087"
                           zFract="0.24968732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92263"
                           xFract="0.63483247"
                           y3="2.85295"
                           yFract="0.63609223"
                           z3="5.64595"
                           zFract="0.24723518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2300"
                           xFract="0.29182624"
                           y3="1.25423"
                           yFract="0.27964246"
                           z3="7.61558"
                           zFract="0.35054208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51447"
                           xFract="0.28756835"
                           y3="3.52848"
                           yFract="0.78670805"
                           z3="7.72954"
                           zFract="0.34841065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80079"
                           xFract="0.78893795"
                           y3="1.2533"
                           yFract="0.27943511"
                           z3="7.77435"
                           zFract="0.35061153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10753"
                           xFract="0.78832579"
                           y3="3.53349"
                           yFract="0.78782507"
                           z3="7.78167"
                           zFract="0.34337788"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38978"
                           xFract="0.42273538"
                           y3="2.09439"
                           yFract="0.46696409"
                           z3="9.64119"
                           zFract="0.44129905"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05507"
                           xFract="0.94505697"
                           y3="2.03097"
                           yFract="0.452824"
                           z3="8.59896"
                           zFract="0.38457352"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14865"
                           xFract="0.77882761"
                           y3="3.69059"
                           yFract="0.82285201"
                           z3="11.75505"
                           zFract="0.5303401"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45164"
                           xFract="0.66927423"
                           y3="3.4637"
                           yFract="0.77226473"
                           z3="11.68698"
                           zFract="0.52952079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05928"
                           xFract="0.13812562"
                           y3="0.60024"
                           yFract="0.1338292"
                           z3="5.4120"
                           zFract="0.25111455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3678"
                           xFract="0.14088292"
                           y3="2.85319"
                           yFract="0.63614574"
                           z3="5.49042"
                           zFract="0.2472736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64748"
                           xFract="0.63616871"
                           y3="0.62123"
                           yFract="0.13850911"
                           z3="5.5403"
                           zFract="0.24966051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92309"
                           xFract="0.6349103"
                           y3="2.85305"
                           yFract="0.63611453"
                           z3="5.64648"
                           zFract="0.24725868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23034"
                           xFract="0.29192085"
                           y3="1.25397"
                           yFract="0.27958449"
                           z3="7.61484"
                           zFract="0.35050665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51491"
                           xFract="0.28770451"
                           y3="3.52802"
                           yFract="0.78660549"
                           z3="7.72914"
                           zFract="0.34839129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80105"
                           xFract="0.78894823"
                           y3="1.25366"
                           yFract="0.27951538"
                           z3="7.77413"
                           zFract="0.35059981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10712"
                           xFract="0.78826319"
                           y3="3.53334"
                           yFract="0.78779163"
                           z3="7.78154"
                           zFract="0.34337319"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38949"
                           xFract="0.42281259"
                           y3="2.09319"
                           yFract="0.46669654"
                           z3="9.64095"
                           zFract="0.44129057"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05507"
                           xFract="0.94509029"
                           y3="2.03067"
                           yFract="0.45275712"
                           z3="8.59907"
                           zFract="0.38457921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14921"
                           xFract="0.7790636"
                           y3="3.68944"
                           yFract="0.82259561"
                           z3="11.75709"
                           zFract="0.53043659"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45202"
                           xFract="0.66952761"
                           y3="3.46208"
                           yFract="0.77190354"
                           z3="11.68886"
                           zFract="0.52961104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.06027"
                           xFract="0.13844696"
                           y3="0.59907"
                           yFract="0.13356833"
                           z3="5.41128"
                           zFract="0.2510797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36789"
                           xFract="0.14098251"
                           y3="2.85245"
                           yFract="0.63598075"
                           z3="5.4905"
                           zFract="0.24727835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64735"
                           xFract="0.63613025"
                           y3="0.62135"
                           yFract="0.13853587"
                           z3="5.53917"
                           zFract="0.2496074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92402"
                           xFract="0.63506677"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.64754"
                           zFract="0.24730562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23101"
                           xFract="0.29210813"
                           y3="1.25345"
                           yFract="0.27946855"
                           z3="7.61336"
                           zFract="0.3504358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51578"
                           xFract="0.28797377"
                           y3="3.52711"
                           yFract="0.78640259"
                           z3="7.72833"
                           zFract="0.34835211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80158"
                           xFract="0.78896851"
                           y3="1.2544"
                           yFract="0.27968037"
                           z3="7.77368"
                           zFract="0.35057582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10631"
                           xFract="0.78813991"
                           y3="3.53304"
                           yFract="0.78772474"
                           z3="7.78129"
                           zFract="0.34336424"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3889"
                           xFract="0.42296396"
                           y3="2.0908"
                           yFract="0.46616367"
                           z3="9.64049"
                           zFract="0.44127458"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05507"
                           xFract="0.94515692"
                           y3="2.03007"
                           yFract="0.45262334"
                           z3="8.5993"
                           zFract="0.38459105"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15035"
                           xFract="0.77954054"
                           y3="3.68713"
                           yFract="0.82208057"
                           z3="11.76116"
                           zFract="0.53062905"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4528"
                           xFract="0.67003825"
                           y3="3.45884"
                           yFract="0.77118115"
                           z3="11.69262"
                           zFract="0.52979148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05982"
                           xFract="0.1383011"
                           y3="0.5996"
                           yFract="0.1336865"
                           z3="5.41161"
                           zFract="0.25109567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36785"
                           xFract="0.14093702"
                           y3="2.85279"
                           yFract="0.63605656"
                           z3="5.49046"
                           zFract="0.24727601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64741"
                           xFract="0.6361474"
                           y3="0.6213"
                           yFract="0.13852472"
                           z3="5.53969"
                           zFract="0.24963183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9236"
                           xFract="0.63499557"
                           y3="2.85317"
                           yFract="0.63614128"
                           z3="5.64706"
                           zFract="0.24728435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2307"
                           xFract="0.29202154"
                           y3="1.25369"
                           yFract="0.27952206"
                           z3="7.61403"
                           zFract="0.35046788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51538"
                           xFract="0.28784979"
                           y3="3.52753"
                           yFract="0.78649624"
                           z3="7.7287"
                           zFract="0.34837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80134"
                           xFract="0.78895988"
                           y3="1.25406"
                           yFract="0.27960456"
                           z3="7.77388"
                           zFract="0.35058652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10668"
                           xFract="0.78819589"
                           y3="3.53318"
                           yFract="0.78775596"
                           z3="7.7814"
                           zFract="0.34336812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38917"
                           xFract="0.4228951"
                           y3="2.09189"
                           yFract="0.4664067"
                           z3="9.6407"
                           zFract="0.44128188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05507"
                           xFract="0.94512583"
                           y3="2.03035"
                           yFract="0.45268577"
                           z3="8.5992"
                           zFract="0.38458587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14983"
                           xFract="0.7793234"
                           y3="3.68818"
                           yFract="0.82231468"
                           z3="11.75931"
                           zFract="0.53054157"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45245"
                           xFract="0.66980621"
                           y3="3.46032"
                           yFract="0.77151113"
                           z3="11.69091"
                           zFract="0.52970939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05992"
                           xFract="0.13835375"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.41163"
                           zFract="0.25109683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36796"
                           xFract="0.14096383"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.49063"
                           zFract="0.24728379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6475"
                           xFract="0.63615814"
                           y3="0.62136"
                           yFract="0.1385381"
                           z3="5.53966"
                           zFract="0.24963006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92381"
                           xFract="0.63503395"
                           y3="2.85319"
                           yFract="0.63614574"
                           z3="5.64738"
                           zFract="0.2472988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23078"
                           xFract="0.29203368"
                           y3="1.25372"
                           yFract="0.27952875"
                           z3="7.61367"
                           zFract="0.35045063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51541"
                           xFract="0.28788558"
                           y3="3.52726"
                           yFract="0.78643604"
                           z3="7.72842"
                           zFract="0.34835717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80139"
                           xFract="0.78894067"
                           y3="1.25432"
                           yFract="0.27966253"
                           z3="7.77356"
                           zFract="0.35057085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10648"
                           xFract="0.78819832"
                           y3="3.53281"
                           yFract="0.78767346"
                           z3="7.78142"
                           zFract="0.34337026"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38895"
                           xFract="0.42294809"
                           y3="2.09103"
                           yFract="0.46621495"
                           z3="9.64062"
                           zFract="0.44128018"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05514"
                           xFract="0.94515935"
                           y3="2.03017"
                           yFract="0.45264564"
                           z3="8.59913"
                           zFract="0.38458267"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14977"
                           xFract="0.77942064"
                           y3="3.6872"
                           yFract="0.82209618"
                           z3="11.76069"
                           zFract="0.53060845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45322"
                           xFract="0.67006614"
                           y3="3.45932"
                           yFract="0.77128817"
                           z3="11.69226"
                           zFract="0.52977249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05995"
                           xFract="0.13837066"
                           y3="0.5992"
                           yFract="0.13359732"
                           z3="5.41164"
                           zFract="0.25109738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36799"
                           xFract="0.14097186"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.49069"
                           zFract="0.24728656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64753"
                           xFract="0.63616172"
                           y3="0.62138"
                           yFract="0.13854256"
                           z3="5.53965"
                           zFract="0.24962946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92388"
                           xFract="0.63504637"
                           y3="2.8532"
                           yFract="0.63614797"
                           z3="5.64749"
                           zFract="0.24730377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23081"
                           xFract="0.29203837"
                           y3="1.25373"
                           yFract="0.27953098"
                           z3="7.61355"
                           zFract="0.35044487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51542"
                           xFract="0.28789751"
                           y3="3.52717"
                           yFract="0.78641597"
                           z3="7.72832"
                           zFract="0.34835257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80141"
                           xFract="0.78893454"
                           y3="1.25441"
                           yFract="0.27968259"
                           z3="7.77344"
                           zFract="0.35056498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1064"
                           xFract="0.7881984"
                           y3="3.53267"
                           yFract="0.78764225"
                           z3="7.78143"
                           zFract="0.3433712"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38887"
                           xFract="0.42296705"
                           y3="2.09072"
                           yFract="0.46614583"
                           z3="9.64059"
                           zFract="0.44127951"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05517"
                           xFract="0.94517182"
                           y3="2.03011"
                           yFract="0.45263226"
                           z3="8.59911"
                           zFract="0.38458174"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14975"
                           xFract="0.77945453"
                           y3="3.68686"
                           yFract="0.82202037"
                           z3="11.76118"
                           zFract="0.53063218"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4535"
                           xFract="0.67015914"
                           y3="3.45897"
                           yFract="0.77121013"
                           z3="11.69274"
                           zFract="0.5297949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0599"
                           xFract="0.13837765"
                           y3="0.59905"
                           yFract="0.13356387"
                           z3="5.41178"
                           zFract="0.25110438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3681"
                           xFract="0.14098757"
                           y3="2.85277"
                           yFract="0.6360521"
                           z3="5.49084"
                           zFract="0.24729324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64767"
                           xFract="0.63618545"
                           y3="0.62141"
                           yFract="0.13854925"
                           z3="5.53981"
                           zFract="0.24963655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92398"
                           xFract="0.63506681"
                           y3="2.85319"
                           yFract="0.63614574"
                           z3="5.64765"
                           zFract="0.24731104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23079"
                           xFract="0.2920245"
                           y3="1.25382"
                           yFract="0.27955105"
                           z3="7.61338"
                           zFract="0.35043676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5153"
                           xFract="0.28789208"
                           y3="3.52701"
                           yFract="0.7863803"
                           z3="7.72815"
                           zFract="0.34834517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80139"
                           xFract="0.78891512"
                           y3="1.25455"
                           yFract="0.27971381"
                           z3="7.77313"
                           zFract="0.35055019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10632"
                           xFract="0.78821848"
                           y3="3.53235"
                           yFract="0.7875709"
                           z3="7.78149"
                           zFract="0.34337479"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38872"
                           xFract="0.42301024"
                           y3="2.09007"
                           yFract="0.46600091"
                           z3="9.64057"
                           zFract="0.44128009"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05525"
                           xFract="0.94520172"
                           y3="2.02998"
                           yFract="0.45260327"
                           z3="8.5990"
                           zFract="0.38457654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15006"
                           xFract="0.77958555"
                           y3="3.68622"
                           yFract="0.82187768"
                           z3="11.76227"
                           zFract="0.53068375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45375"
                           xFract="0.67030521"
                           y3="3.45809"
                           yFract="0.77101393"
                           z3="11.69373"
                           zFract="0.52984233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05974"
                           xFract="0.13839558"
                           y3="0.59861"
                           yFract="0.13346577"
                           z3="5.41219"
                           zFract="0.2511249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36841"
                           xFract="0.14103084"
                           y3="2.85292"
                           yFract="0.63608555"
                           z3="5.49129"
                           zFract="0.24731331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64808"
                           xFract="0.6362525"
                           y3="0.62152"
                           yFract="0.13857377"
                           z3="5.54028"
                           zFract="0.24965735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92427"
                           xFract="0.63512954"
                           y3="2.85313"
                           yFract="0.63613237"
                           z3="5.6481"
                           zFract="0.24733152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23075"
                           xFract="0.29198567"
                           y3="1.2541"
                           yFract="0.27961348"
                           z3="7.61287"
                           zFract="0.35041236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51492"
                           xFract="0.28787081"
                           y3="3.52654"
                           yFract="0.78627551"
                           z3="7.72763"
                           zFract="0.34832253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8013"
                           xFract="0.7888533"
                           y3="1.25495"
                           yFract="0.27980299"
                           z3="7.77218"
                           zFract="0.35050499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10607"
                           xFract="0.78827899"
                           y3="3.53137"
                           yFract="0.7873524"
                           z3="7.78167"
                           zFract="0.34338564"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38826"
                           xFract="0.42313677"
                           y3="2.08813"
                           yFract="0.46556837"
                           z3="9.64048"
                           zFract="0.44128041"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0555"
                           xFract="0.94529226"
                           y3="2.0296"
                           yFract="0.45251855"
                           z3="8.59868"
                           zFract="0.38456137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1510"
                           xFract="0.7799794"
                           y3="3.68431"
                           yFract="0.82145182"
                           z3="11.76553"
                           zFract="0.53083793"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4545"
                           xFract="0.67074452"
                           y3="3.45544"
                           yFract="0.77042309"
                           z3="11.6967"
                           zFract="0.52998462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0597"
                           xFract="0.13840007"
                           y3="0.5985"
                           yFract="0.13344125"
                           z3="5.41228"
                           zFract="0.25112945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36848"
                           xFract="0.14103993"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.49139"
                           zFract="0.24731775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64818"
                           xFract="0.63626961"
                           y3="0.62154"
                           yFract="0.13857823"
                           z3="5.54039"
                           zFract="0.24966221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92434"
                           xFract="0.63514419"
                           y3="2.85312"
                           yFract="0.63613014"
                           z3="5.64821"
                           zFract="0.24733652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23074"
                           xFract="0.29197596"
                           y3="1.25417"
                           yFract="0.27962908"
                           z3="7.61275"
                           zFract="0.35040662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51483"
                           xFract="0.28786563"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.72751"
                           zFract="0.34831732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80128"
                           xFract="0.78883832"
                           y3="1.25505"
                           yFract="0.27982529"
                           z3="7.77195"
                           zFract="0.35049404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1060"
                           xFract="0.78829211"
                           y3="3.53113"
                           yFract="0.78729889"
                           z3="7.78171"
                           zFract="0.34338813"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38815"
                           xFract="0.42316659"
                           y3="2.08767"
                           yFract="0.46546581"
                           z3="9.64046"
                           zFract="0.44128055"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05556"
                           xFract="0.94531385"
                           y3="2.02951"
                           yFract="0.45249848"
                           z3="8.5986"
                           zFract="0.38455757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15122"
                           xFract="0.78007302"
                           y3="3.68385"
                           yFract="0.82134926"
                           z3="11.76631"
                           zFract="0.53087484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45468"
                           xFract="0.67084929"
                           y3="3.45481"
                           yFract="0.77028262"
                           z3="11.69741"
                           zFract="0.53001863"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05962"
                           xFract="0.13836905"
                           y3="0.59864"
                           yFract="0.13347246"
                           z3="5.4124"
                           zFract="0.2511351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36851"
                           xFract="0.14103796"
                           y3="2.85303"
                           yFract="0.63611007"
                           z3="5.49137"
                           zFract="0.24731661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64827"
                           xFract="0.63629478"
                           y3="0.62147"
                           yFract="0.13856262"
                           z3="5.54066"
                           zFract="0.2496748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92432"
                           xFract="0.63514587"
                           y3="2.85307"
                           yFract="0.63611899"
                           z3="5.64796"
                           zFract="0.24732487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23068"
                           xFract="0.29197103"
                           y3="1.25411"
                           yFract="0.27961571"
                           z3="7.61285"
                           zFract="0.3504116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51455"
                           xFract="0.28780927"
                           y3="3.52645"
                           yFract="0.78625544"
                           z3="7.72761"
                           zFract="0.34832281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80109"
                           xFract="0.78882491"
                           y3="1.25484"
                           yFract="0.27977847"
                           z3="7.7718"
                           zFract="0.35048786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10608"
                           xFract="0.7882998"
                           y3="3.5312"
                           yFract="0.7873145"
                           z3="7.7818"
                           zFract="0.34339202"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38816"
                           xFract="0.42321073"
                           y3="2.08729"
                           yFract="0.46538108"
                           z3="9.64044"
                           zFract="0.44128022"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05555"
                           xFract="0.94532747"
                           y3="2.02937"
                           yFract="0.45246727"
                           z3="8.59853"
                           zFract="0.38455453"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15142"
                           xFract="0.78017277"
                           y3="3.6833"
                           yFract="0.82122663"
                           z3="11.76718"
                           zFract="0.5309162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45495"
                           xFract="0.67098145"
                           y3="3.45409"
                           yFract="0.77012209"
                           z3="11.69821"
                           zFract="0.53005678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05936"
                           xFract="0.13827103"
                           y3="0.59907"
                           yFract="0.13356833"
                           z3="5.41276"
                           zFract="0.25115211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36861"
                           xFract="0.14103397"
                           y3="2.85324"
                           yFract="0.63615689"
                           z3="5.49131"
                           zFract="0.24731314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64852"
                           xFract="0.63636644"
                           y3="0.62126"
                           yFract="0.1385158"
                           z3="5.54147"
                           zFract="0.24971262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92426"
                           xFract="0.63514982"
                           y3="2.85293"
                           yFract="0.63608777"
                           z3="5.64721"
                           zFract="0.24728992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23051"
                           xFract="0.29195926"
                           y3="1.25392"
                           yFract="0.27957334"
                           z3="7.61316"
                           zFract="0.35042703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51372"
                           xFract="0.28764104"
                           y3="3.52652"
                           yFract="0.78627105"
                           z3="7.72792"
                           zFract="0.3483397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8005"
                           xFract="0.78877971"
                           y3="1.25422"
                           yFract="0.27964023"
                           z3="7.77133"
                           zFract="0.35046844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10632"
                           xFract="0.78832288"
                           y3="3.53141"
                           yFract="0.78736132"
                           z3="7.78208"
                           zFract="0.34340418"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3882"
                           xFract="0.42334618"
                           y3="2.08614"
                           yFract="0.46512468"
                           z3="9.64036"
                           zFract="0.44127825"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05552"
                           xFract="0.94536609"
                           y3="2.02897"
                           yFract="0.45237809"
                           z3="8.59833"
                           zFract="0.38454586"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15202"
                           xFract="0.78047536"
                           y3="3.68162"
                           yFract="0.82085206"
                           z3="11.76981"
                           zFract="0.53104128"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45576"
                           xFract="0.67137795"
                           y3="3.45193"
                           yFract="0.7696405"
                           z3="11.7006"
                           zFract="0.53017073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-34.44170479</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-34.44945856</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-34.44428938</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4369</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5543703E-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="1.05936"
                        xFract="0.13827103"
                        y3="0.59907"
                        yFract="0.13356833"
                        z3="5.41276"
                        zFract="0.25115211"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36861"
                        xFract="0.14103397"
                        y3="2.85324"
                        yFract="0.63615689"
                        z3="5.49131"
                        zFract="0.24731314"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64852"
                        xFract="0.63636644"
                        y3="0.62126"
                        yFract="0.1385158"
                        z3="5.54147"
                        zFract="0.24971262"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92426"
                        xFract="0.63514982"
                        y3="2.85293"
                        yFract="0.63608777"
                        z3="5.64721"
                        zFract="0.24728992"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23051"
                        xFract="0.29195926"
                        y3="1.25392"
                        yFract="0.27957334"
                        z3="7.61316"
                        zFract="0.35042703"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51372"
                        xFract="0.28764104"
                        y3="3.52652"
                        yFract="0.78627105"
                        z3="7.72792"
                        zFract="0.3483397"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8005"
                        xFract="0.78877971"
                        y3="1.25422"
                        yFract="0.27964023"
                        z3="7.77133"
                        zFract="0.35046844"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10632"
                        xFract="0.78832288"
                        y3="3.53141"
                        yFract="0.78736132"
                        z3="7.78208"
                        zFract="0.34340418"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.3882"
                        xFract="0.42334618"
                        y3="2.08614"
                        yFract="0.46512468"
                        z3="9.64036"
                        zFract="0.44127825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05552"
                        xFract="0.94536609"
                        y3="2.02897"
                        yFract="0.45237809"
                        z3="8.59833"
                        zFract="0.38454586"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.15202"
                        xFract="0.78047536"
                        y3="3.68162"
                        yFract="0.82085206"
                        z3="11.76981"
                        zFract="0.53104128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.45576"
                        xFract="0.67137795"
                        y3="3.45193"
                        yFract="0.7696405"
                        z3="11.7006"
                        zFract="0.53017073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
