<?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">2025-09-02T09:40:17.000</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="1.0647335"
                        xFract="0.13967977"
                        y3="0.59573956"
                        yFract="0.13282578"
                        z3="5.36537667"
                        zFract="0.24890806"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36162662"
                        xFract="0.139859"
                        y3="2.8516632"
                        yFract="0.63580533"
                        z3="5.52556813"
                        zFract="0.24895118"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64906995"
                        xFract="0.63872287"
                        y3="0.60100011"
                        yFract="0.13399867"
                        z3="5.54994093"
                        zFract="0.25014427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92991368"
                        xFract="0.63630668"
                        y3="2.85235521"
                        yFract="0.63595962"
                        z3="5.68262185"
                        zFract="0.24894422"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.27241369"
                        xFract="0.30043787"
                        y3="1.25052187"
                        yFract="0.2788157"
                        z3="7.54851004"
                        zFract="0.34726357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51639573"
                        xFract="0.28940385"
                        y3="3.51530542"
                        yFract="0.78377065"
                        z3="7.75460267"
                        zFract="0.34960879"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77462919"
                        xFract="0.7842277"
                        y3="1.25017208"
                        yFract="0.27873771"
                        z3="7.69768267"
                        zFract="0.34707741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1053964"
                        xFract="0.78451643"
                        y3="3.56407536"
                        yFract="0.79464437"
                        z3="7.86771847"
                        zFract="0.34739011"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37359011"
                        xFract="0.2712224"
                        y3="3.43042484"
                        yFract="0.76484572"
                        z3="9.96547538"
                        zFract="0.45440436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.20405899"
                        xFract="0.97796069"
                        y3="1.99405538"
                        yFract="0.44459354"
                        z3="8.65571716"
                        zFract="0.38688134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50405903"
                        xFract="0.98495158"
                        y3="4.1940554"
                        yFract="0.93510439"
                        z3="8.75571715"
                        zFract="0.38417089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 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="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0647335"
                        xFract="0.13967977"
                        y3="0.59573956"
                        yFract="0.13282578"
                        z3="5.36537667"
                        zFract="0.24890806"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36162662"
                        xFract="0.139859"
                        y3="2.8516632"
                        yFract="0.63580533"
                        z3="5.52556813"
                        zFract="0.24895118"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64906995"
                        xFract="0.63872287"
                        y3="0.60100011"
                        yFract="0.13399867"
                        z3="5.54994093"
                        zFract="0.25014427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92991368"
                        xFract="0.63630668"
                        y3="2.85235521"
                        yFract="0.63595962"
                        z3="5.68262185"
                        zFract="0.24894422"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.27241369"
                        xFract="0.30043787"
                        y3="1.25052187"
                        yFract="0.2788157"
                        z3="7.54851004"
                        zFract="0.34726357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51639573"
                        xFract="0.28940385"
                        y3="3.51530542"
                        yFract="0.78377065"
                        z3="7.75460267"
                        zFract="0.34960879"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77462919"
                        xFract="0.7842277"
                        y3="1.25017208"
                        yFract="0.27873771"
                        z3="7.69768267"
                        zFract="0.34707741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1053964"
                        xFract="0.78451643"
                        y3="3.56407536"
                        yFract="0.79464437"
                        z3="7.86771847"
                        zFract="0.34739011"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37359011"
                        xFract="0.2712224"
                        y3="3.43042484"
                        yFract="0.76484572"
                        z3="9.96547538"
                        zFract="0.45440436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.204059"
                        xFract="0.97796069"
                        y3="1.9940554"
                        yFract="0.44459354"
                        z3="8.65571721"
                        zFract="0.38688134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.504059"
                        xFract="0.98495158"
                        y3="4.1940554"
                        yFract="0.93510439"
                        z3="8.75571721"
                        zFract="0.38417089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 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="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">185.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="5600">-16.4929 -10.4058 -9.5620 -8.0553 -7.6936 -6.7351 -6.5049 -6.2649 -6.1965 -6.1806 -6.1760 -6.1281 -6.1187 -5.9758 -5.8369 -5.7708 -5.7465 -5.7238 -5.6990 -5.6809 -5.5694 -5.5091 -5.4562 -5.1635 -5.0953 -5.0534 -4.9927 -4.8204 -4.7611 -4.7180 -4.6700 -4.6527 -4.6408 -4.6233 -4.5912 -4.5619 -4.5473 -4.5211 -4.5051 -4.4972 -4.4806 -4.4681 -4.4563 -4.4230 -4.3990 -4.3561 -4.2611 -4.2605 -4.2170 -4.1811 -4.1515 -4.1188 -4.0141 -3.9949 -3.9451 -3.8616 -3.8465 -3.7893 -3.7727 -3.7230 -3.6903 -3.6764 -3.6176 -3.5899 -3.5524 -3.5459 -3.5213 -3.4870 -3.4036 -3.3908 -3.3673 -3.3541 -3.3378 -3.3262 -3.3084 -3.2960 -3.2868 -3.2716 -3.2655 -3.2440 -3.2201 -3.1933 -3.1774 -3.1638 -3.0440 -3.0406 -3.0374 -2.9128 -2.7466 -2.0932 -1.6725 -1.4964 -1.4333 -0.8079 -0.6770 -0.5431 -0.3158 -0.0636 -0.0164 0.0263 0.4322 1.6836 2.3103 2.5129 2.6319 2.9529 3.1032 3.2551 3.4115 4.1656 4.1853 4.4072 4.6273 4.7736 5.4124 5.4996 5.7777 6.4485 6.6078 6.7465 7.1472 7.2625 7.5682 7.7508 8.3151 8.4487 8.6514 9.2870 9.3931 9.4354 9.5446 9.7226 9.8667 10.0388 10.0710 10.2383 10.3013 10.5285 10.8182 11.0141 11.2206 11.4278 11.4793 11.5904 11.6633 11.8025 11.8499 11.8703 12.0391 12.0865 12.2651 12.5804 12.6042 12.7551 12.7630 12.9654 13.0719 13.1453 13.3123 13.4394 13.4860 13.7696 14.2526 14.2844 14.4108 14.4677 14.6914 14.7696 14.9971 15.1950 15.2238 15.3854 15.5594 15.6695 15.9624 15.9868 16.1786 16.2908 16.5247 16.8006 16.9082 16.9888 17.1710 17.2751 17.3007 17.4443 17.5102 17.7064 17.7566 17.8781 17.9809 18.1266 18.2321 18.4227 18.5172 18.7259 18.8688 18.8928 19.0200 19.0923 19.2054 19.4706 19.6799 19.7770 19.8642 20.0519 20.1136 20.2893 20.3479 20.4128 20.4825 20.6399 20.6768 20.6877 20.7900 20.8804 21.0412 21.1242 21.2039 21.2459 21.5161 21.6083 21.8218 21.8617 -16.4875 -10.2726 -9.4380 -7.9487 -7.6834 -6.6887 -6.4668 -6.3195 -6.2178 -6.1722 -6.1566 -6.0963 -6.0790 -5.9398 -5.8022 -5.7309 -5.7105 -5.6891 -5.6740 -5.6215 -5.5273 -5.4748 -5.4215 -5.1752 -5.1224 -5.0694 -4.9964 -4.8602 -4.7946 -4.7379 -4.7188 -4.6718 -4.6437 -4.6305 -4.6082 -4.5891 -4.5470 -4.5285 -4.5156 -4.5029 -4.4806 -4.4615 -4.4580 -4.4378 -4.4107 -4.3862 -4.3161 -4.2661 -4.2374 -4.2148 -4.1972 -4.1699 -4.1013 -4.0514 -3.9930 -3.9196 -3.8745 -3.8666 -3.8092 -3.7749 -3.7367 -3.7016 -3.6873 -3.6271 -3.6003 -3.5779 -3.5387 -3.5047 -3.4719 -3.4383 -3.4047 -3.3946 -3.3794 -3.3693 -3.3602 -3.3333 -3.3126 -3.3068 -3.3020 -3.2839 -3.2561 -3.2349 -3.2159 -3.1753 -3.1394 -3.1324 -3.1002 -2.9406 -2.6133 -2.3852 -1.9059 -1.6853 -1.5434 -1.4129 -0.9843 -0.5666 -0.2953 0.2335 0.5546 0.7172 1.1549 1.8652 2.5738 2.6410 2.8487 3.1278 3.3079 3.5220 3.7213 4.1709 4.3299 4.5551 4.8194 4.9580 5.6394 5.8325 6.0466 6.3325 6.6598 6.8198 6.9981 7.4784 7.6863 7.9363 8.0974 8.4799 8.7294 8.9192 9.0263 9.2470 9.4360 9.5022 9.6689 9.8204 10.0890 10.2415 10.4033 10.5225 10.6161 10.7599 10.8328 10.9851 11.1885 11.2908 11.4611 11.6945 11.7279 11.9124 12.0356 12.1106 12.2430 12.3530 12.5277 12.6537 12.9686 13.0795 13.2509 13.3316 13.4164 13.5023 13.5551 13.8796 13.9664 14.0738 14.3300 14.5207 14.6162 14.7554 14.8998 15.0020 15.2577 15.3873 15.6021 15.7190 15.9788 16.0571 16.1800 16.4216 16.6052 16.7519 16.9024 17.0654 17.1949 17.2277 17.3186 17.4129 17.6761 17.8142 17.9309 18.0893 18.2373 18.3598 18.4511 18.5734 18.6642 18.7310 18.7770 18.8396 18.9501 19.1244 19.1552 19.4219 19.4782 19.5126 19.5800 19.7279 19.8354 19.9384 19.9748 20.0779 20.2100 20.3329 20.5322 20.6422 20.7076 20.7400 20.8588 20.9594 21.1491 21.3222 21.5415 21.6262 21.8210 22.0542 -16.4884 -10.2623 -9.4256 -7.9328 -7.7515 -6.6473 -6.4510 -6.3471 -6.2084 -6.1712 -6.1339 -6.1134 -6.0694 -5.9478 -5.8325 -5.7305 -5.7112 -5.6886 -5.6543 -5.6383 -5.5251 -5.4648 -5.4274 -5.1708 -5.1103 -5.0591 -5.0249 -4.8786 -4.8323 -4.7383 -4.7032 -4.6754 -4.6410 -4.6144 -4.5906 -4.5832 -4.5539 -4.5354 -4.5228 -4.5087 -4.4798 -4.4658 -4.4487 -4.4300 -4.4147 -4.3754 -4.3193 -4.2636 -4.2271 -4.2132 -4.2000 -4.1579 -4.1172 -4.0502 -4.0012 -3.9301 -3.8735 -3.8533 -3.7957 -3.7579 -3.7351 -3.7139 -3.6875 -3.6264 -3.5961 -3.5669 -3.5386 -3.5048 -3.4888 -3.4428 -3.4014 -3.3996 -3.3798 -3.3699 -3.3573 -3.3333 -3.3085 -3.3005 -3.2847 -3.2738 -3.2576 -3.2493 -3.2236 -3.1765 -3.1455 -3.1385 -3.1002 -2.9134 -2.7286 -2.3933 -1.8638 -1.6995 -1.5610 -1.4112 -0.8700 -0.6969 -0.1724 0.3034 0.5966 0.6766 1.0474 1.9699 2.4573 2.7088 2.8180 3.2123 3.2683 3.4884 3.7171 4.1984 4.3497 4.5921 4.7592 4.9011 5.6719 5.8268 6.0854 6.3842 6.5088 6.7757 7.1408 7.4400 7.6431 7.9837 8.0580 8.4822 8.7273 8.9142 9.0743 9.1687 9.3922 9.6199 9.6968 9.8071 10.1143 10.2816 10.3495 10.5279 10.6678 10.7327 10.8945 11.0005 11.1398 11.3077 11.4639 11.5548 11.7578 11.8158 12.0311 12.1154 12.2229 12.4005 12.5623 12.6927 12.9899 13.0348 13.1518 13.3042 13.3683 13.5282 13.5924 13.7843 13.9316 14.1689 14.3912 14.5216 14.6296 14.7857 14.9300 15.0097 15.2357 15.4249 15.5797 15.7257 15.8986 16.0711 16.2046 16.3900 16.6626 16.7504 16.7769 16.9116 17.1841 17.2567 17.3367 17.5500 17.7173 17.7905 17.8809 18.0751 18.2148 18.3522 18.4775 18.6142 18.6496 18.7160 18.8104 18.8451 18.9878 19.1142 19.2035 19.4091 19.4688 19.5429 19.5881 19.7251 19.8653 19.9154 20.0053 20.0923 20.2974 20.3961 20.5645 20.6180 20.6950 20.7721 20.8838 20.9231 21.1816 21.3618 21.4189 21.6282 21.7381 22.0573 -16.4755 -9.9075 -9.0844 -7.6997 -7.6442 -6.9281 -6.6172 -6.2512 -6.2118 -6.1009 -6.0738 -5.9729 -5.9468 -5.8397 -5.7077 -5.6409 -5.6225 -5.5889 -5.5533 -5.4997 -5.4354 -5.3810 -5.3188 -5.2068 -5.1315 -5.0944 -5.0466 -4.9602 -4.9088 -4.8742 -4.8220 -4.7594 -4.7371 -4.7107 -4.6739 -4.6374 -4.6124 -4.5768 -4.5468 -4.5327 -4.5169 -4.4822 -4.4600 -4.4322 -4.4087 -4.3727 -4.3534 -4.3304 -4.3180 -4.2955 -4.2737 -4.2309 -4.1690 -4.1218 -4.0863 -4.0793 -4.0078 -3.9379 -3.9184 -3.8565 -3.8324 -3.8169 -3.7975 -3.7829 -3.7424 -3.7012 -3.6835 -3.6554 -3.6260 -3.6139 -3.5608 -3.5422 -3.5278 -3.5100 -3.4969 -3.4482 -3.4414 -3.4233 -3.3552 -3.3296 -3.3165 -3.2946 -3.2847 -3.2370 -3.2236 -3.2028 -3.1764 -3.1118 -2.8152 -2.3276 -2.1030 -1.8041 -1.6205 -1.3563 -0.9847 -0.5113 -0.3820 0.2420 1.0759 1.3877 1.8590 2.4429 3.0030 3.1549 3.3937 3.6553 3.7753 4.0536 4.4410 4.8097 4.9121 5.1322 5.3425 5.5208 5.9850 6.1199 6.4485 6.5744 6.9008 7.0550 7.2868 7.5407 7.7262 7.8786 7.9925 8.2091 8.3003 8.3521 8.4671 8.7038 8.9097 9.0418 9.3031 9.4293 9.5484 9.8260 9.9344 10.1835 10.2766 10.3540 10.4790 10.5647 10.8147 10.9193 11.1830 11.5600 11.5940 11.8104 11.9186 12.0759 12.2909 12.6207 12.6518 12.7900 12.9508 13.1591 13.3427 13.5052 13.5836 13.8293 13.9208 13.9433 14.0275 14.2242 14.3668 14.5169 14.5932 14.7802 14.9233 15.0414 15.2132 15.3986 15.5559 15.6567 15.7570 15.9033 16.0578 16.2663 16.3523 16.5020 16.6618 16.7900 16.8262 17.0092 17.1545 17.2985 17.4390 17.5225 17.6778 17.7533 17.9818 18.0498 18.1620 18.2854 18.5076 18.5756 18.6213 18.8704 18.9441 18.9960 19.1132 19.2223 19.3475 19.4450 19.7065 19.7644 19.9360 19.9642 20.0794 20.1455 20.3281 20.3729 20.5921 20.7567 20.8626 20.9594 21.0606 21.1694 21.2413 21.3185 21.4670 21.5727 21.7577 21.8509 -16.4782 -9.8462 -9.0280 -7.9897 -7.5878 -6.8666 -6.4614 -6.3221 -6.2094 -6.0968 -6.0516 -5.9853 -5.9320 -5.8733 -5.7480 -5.6373 -5.6141 -5.5959 -5.5510 -5.5304 -5.4274 -5.3699 -5.3299 -5.1688 -5.1413 -5.1113 -5.0737 -4.9984 -4.9297 -4.8601 -4.8263 -4.7837 -4.7322 -4.7018 -4.6516 -4.6486 -4.6326 -4.5941 -4.5585 -4.5095 -4.4918 -4.4701 -4.4437 -4.4093 -4.3939 -4.3813 -4.3542 -4.3301 -4.3058 -4.2879 -4.2814 -4.2235 -4.1274 -4.1202 -4.0783 -4.0723 -4.0181 -3.9592 -3.9003 -3.8631 -3.8365 -3.8067 -3.7963 -3.7776 -3.7617 -3.7292 -3.6904 -3.6612 -3.6180 -3.6118 -3.5427 -3.5307 -3.5245 -3.5016 -3.4819 -3.4631 -3.4351 -3.4214 -3.3563 -3.3309 -3.3262 -3.3064 -3.2920 -3.2619 -3.2337 -3.2038 -3.1900 -3.0858 -2.8270 -2.4286 -2.1967 -1.7291 -1.6748 -1.2462 -0.9888 -0.6299 -0.2285 0.4424 0.8622 1.6929 1.8300 2.4703 2.8850 3.2051 3.3909 3.6689 3.7666 4.0424 4.4813 4.7841 4.9889 5.1437 5.2143 5.5126 5.9027 6.1844 6.4654 6.6201 6.8766 6.9696 7.2052 7.4951 7.7673 7.8863 8.0137 8.2005 8.3000 8.3683 8.4937 8.6648 8.9322 9.0210 9.3115 9.3654 9.5807 9.8248 9.9691 10.1526 10.2516 10.3801 10.4553 10.6968 10.8307 10.8928 11.1782 11.3863 11.6472 11.7150 11.9290 12.1318 12.3643 12.5549 12.6535 12.7319 12.9273 13.1059 13.3264 13.5109 13.6184 13.7396 13.8540 13.9938 14.1565 14.2642 14.3658 14.4584 14.6296 14.7214 14.9546 15.0034 15.1952 15.3802 15.5577 15.6403 15.7855 15.9272 16.0109 16.0947 16.3580 16.4501 16.6490 16.7705 16.8837 17.0615 17.1788 17.3422 17.5096 17.6027 17.6683 17.8556 17.9307 18.0496 18.1422 18.3055 18.4714 18.5873 18.7112 18.9028 18.9631 19.0161 19.0889 19.2770 19.4119 19.4574 19.6829 19.7704 19.8613 20.0263 20.0760 20.1492 20.2905 20.3627 20.5482 20.7880 20.8521 21.0159 21.1399 21.1878 21.2230 21.3730 21.4589 21.6072 21.7653 21.8901 -16.4658 -9.4915 -8.5535 -7.8217 -7.6300 -7.3174 -6.7518 -6.3263 -6.0112 -5.9861 -5.8670 -5.8078 -5.7795 -5.7316 -5.6163 -5.5965 -5.5800 -5.4684 -5.4212 -5.3943 -5.3425 -5.3165 -5.2444 -5.1893 -5.1358 -5.1050 -5.0837 -5.0509 -5.0142 -4.9780 -4.9174 -4.8983 -4.8648 -4.8501 -4.7839 -4.7546 -4.7187 -4.7004 -4.6665 -4.6185 -4.5704 -4.5305 -4.4855 -4.4618 -4.4430 -4.3875 -4.3161 -4.3070 -4.2925 -4.2739 -4.2449 -4.2314 -4.2182 -4.1858 -4.1701 -4.1385 -4.1025 -4.0879 -4.0505 -4.0101 -3.9923 -3.9373 -3.8983 -3.8715 -3.8425 -3.8262 -3.8089 -3.8040 -3.7764 -3.7283 -3.7161 -3.6880 -3.6571 -3.6323 -3.5754 -3.5722 -3.5369 -3.5063 -3.4686 -3.4359 -3.3292 -3.2960 -3.2908 -3.2678 -3.2190 -3.2057 -3.1695 -3.1338 -2.7006 -2.3339 -2.0712 -1.7727 -1.5878 -1.2896 -1.0397 -0.4359 -0.1547 0.3054 0.9159 1.6166 2.0970 2.7877 3.5879 3.7586 4.2117 4.3335 4.4704 4.6524 5.0567 5.2389 5.4654 5.6145 5.6999 5.9804 6.0943 6.1928 6.4704 6.6646 6.9362 7.0270 7.1163 7.2464 7.4096 7.7002 7.8961 8.1168 8.1690 8.2781 8.4247 8.5344 8.6856 8.9000 9.0594 9.3362 9.4721 9.5573 9.6662 9.8485 9.9548 10.1604 10.4455 10.5359 10.6350 10.9013 11.1671 11.2333 11.3700 11.6121 11.6908 11.8860 11.9656 12.1403 12.3540 12.4650 12.5789 12.7952 13.1254 13.3522 13.6814 13.7384 13.9424 14.0729 14.1434 14.3044 14.4692 14.5859 14.7227 14.9669 15.0776 15.2112 15.3589 15.5061 15.6154 15.7451 15.9181 16.0197 16.1763 16.2992 16.3895 16.4929 16.6083 16.7624 16.8625 16.9856 17.0833 17.1996 17.3237 17.5045 17.6323 17.7116 17.8859 17.9398 18.0901 18.1995 18.2257 18.3023 18.4939 18.5548 18.6725 18.7455 18.8857 18.9810 19.0740 19.2617 19.3724 19.5448 19.6142 19.7136 19.8199 20.0249 20.0800 20.2968 20.3835 20.4852 20.5632 20.7179 20.8128 20.9213 21.0461 21.1660 21.3437 21.5193 21.5624 21.7750 -16.4701 -9.2147 -8.5139 -8.4068 -7.6398 -7.1041 -6.6409 -6.2849 -6.0007 -5.9817 -5.9219 -5.8152 -5.7719 -5.7630 -5.6280 -5.5838 -5.5745 -5.5336 -5.4453 -5.3891 -5.3549 -5.3022 -5.2505 -5.1811 -5.1430 -5.1238 -5.1112 -5.0722 -5.0195 -4.9812 -4.9206 -4.9045 -4.8652 -4.8429 -4.7871 -4.7631 -4.7055 -4.6944 -4.6468 -4.6309 -4.5602 -4.5051 -4.4777 -4.4527 -4.3787 -4.3425 -4.3206 -4.3057 -4.2932 -4.2760 -4.2476 -4.2295 -4.2062 -4.1840 -4.1399 -4.1339 -4.1243 -4.0839 -4.0625 -4.0199 -4.0036 -3.9579 -3.9009 -3.8644 -3.8533 -3.8309 -3.8162 -3.8102 -3.7601 -3.7265 -3.6989 -3.6943 -3.6818 -3.6336 -3.5740 -3.5471 -3.5160 -3.5044 -3.4830 -3.4210 -3.3261 -3.3106 -3.2895 -3.2757 -3.2637 -3.2069 -3.1908 -3.1356 -2.6849 -2.5217 -1.9798 -1.7879 -1.6354 -1.3632 -0.8509 -0.5886 0.0085 0.3814 0.9251 1.5640 2.3798 2.8680 3.6166 3.8822 4.1628 4.3130 4.5101 4.6612 4.9015 5.1846 5.5464 5.6174 5.8208 5.8896 6.0353 6.2150 6.3183 6.6827 6.8426 7.0366 7.1134 7.1824 7.3713 7.6996 7.9132 8.0180 8.1890 8.2751 8.4428 8.5312 8.6171 8.8591 9.1226 9.2900 9.4104 9.5010 9.6910 9.7795 10.0594 10.1834 10.4563 10.6181 10.6711 10.9086 10.9670 11.2705 11.3734 11.5744 11.7194 11.8594 12.0124 12.1739 12.3019 12.5118 12.5922 12.9246 13.1318 13.2835 13.5111 13.8518 13.8961 14.0240 14.1898 14.2246 14.4414 14.6180 14.7156 14.9207 15.0194 15.1516 15.2553 15.5535 15.6558 15.7425 15.8504 16.0081 16.1697 16.3440 16.4267 16.5596 16.6533 16.7920 16.8791 16.9763 17.1324 17.2283 17.3762 17.4371 17.6479 17.7791 17.8640 18.0049 18.0931 18.1971 18.2560 18.3390 18.5002 18.6047 18.6631 18.7561 18.8593 19.0167 19.1615 19.2409 19.3508 19.5640 19.6599 19.7245 19.7906 19.9620 20.0994 20.2751 20.4659 20.4958 20.5639 20.7191 20.9193 20.9433 21.0870 21.1606 21.2953 21.4538 21.5873 21.7449 -16.4886 -10.2627 -9.4262 -7.9343 -7.7483 -6.6537 -6.4695 -6.3297 -6.2122 -6.1602 -6.1400 -6.1078 -6.0831 -5.9506 -5.8039 -5.7421 -5.7170 -5.6869 -5.6696 -5.6361 -5.5205 -5.4701 -5.4257 -5.1609 -5.1200 -5.0718 -5.0108 -4.8682 -4.8291 -4.7463 -4.7083 -4.6823 -4.6296 -4.6114 -4.5965 -4.5738 -4.5490 -4.5390 -4.5209 -4.5139 -4.5000 -4.4662 -4.4440 -4.4349 -4.4012 -4.3772 -4.3113 -4.2633 -4.2319 -4.2151 -4.1859 -4.1426 -4.0853 -4.0678 -4.0217 -3.9158 -3.8807 -3.8475 -3.8290 -3.7694 -3.7406 -3.7026 -3.6748 -3.6308 -3.5845 -3.5438 -3.5220 -3.5028 -3.4796 -3.4363 -3.4206 -3.4016 -3.3860 -3.3644 -3.3607 -3.3402 -3.3206 -3.3017 -3.2908 -3.2745 -3.2620 -3.2385 -3.2240 -3.1622 -3.1462 -3.1028 -3.0926 -2.8806 -2.7841 -2.4009 -1.8651 -1.6985 -1.5732 -1.4428 -0.9052 -0.6990 -0.2143 0.3272 0.5563 0.6841 1.1232 2.0014 2.4412 2.7044 2.8500 3.2029 3.3011 3.4434 3.7170 4.1950 4.4257 4.4755 4.7680 4.9336 5.6597 5.8797 6.0750 6.3814 6.4944 6.7868 7.1049 7.4866 7.7011 7.9108 8.0821 8.6086 8.7026 8.8655 9.0373 9.0593 9.3419 9.5961 9.6987 9.8963 10.1969 10.3155 10.3790 10.5320 10.5772 10.6936 10.8624 11.0194 11.0948 11.2444 11.3774 11.6658 11.7238 12.0022 12.0630 12.1032 12.2001 12.3646 12.6440 12.7651 12.8599 13.0134 13.1096 13.2762 13.3428 13.5527 13.6133 13.8688 13.9690 14.1778 14.3877 14.5316 14.5759 14.6517 14.9165 14.9867 15.2361 15.5174 15.5504 15.8298 15.8840 16.0159 16.2375 16.4569 16.6747 16.7967 16.8568 16.9843 17.1170 17.1889 17.2719 17.4768 17.6823 17.7672 17.8545 18.0457 18.2943 18.3853 18.4195 18.5141 18.5869 18.6542 18.7663 18.9196 18.9617 19.0591 19.2352 19.4204 19.4905 19.5392 19.5978 19.7553 19.8926 20.0023 20.0636 20.2311 20.2935 20.4118 20.5658 20.6449 20.7012 20.7732 20.8160 20.9759 21.1653 21.3094 21.5521 21.7400 21.7789 22.0862 -16.4801 -10.0083 -9.1853 -7.7639 -7.7260 -6.6588 -6.4853 -6.4292 -6.2912 -6.1874 -6.1020 -5.9975 -5.9552 -5.8711 -5.7229 -5.6813 -5.6503 -5.6252 -5.5980 -5.5408 -5.4428 -5.4134 -5.3519 -5.1845 -5.1306 -5.0942 -5.0418 -4.9275 -4.8892 -4.8438 -4.8017 -4.7410 -4.6978 -4.6641 -4.6334 -4.5948 -4.5762 -4.5561 -4.5371 -4.5289 -4.4983 -4.4853 -4.4592 -4.4391 -4.3948 -4.3734 -4.3487 -4.3296 -4.3068 -4.2800 -4.2315 -4.1692 -4.1427 -4.1233 -4.0772 -4.0473 -3.9927 -3.9142 -3.8969 -3.8222 -3.7905 -3.7604 -3.7281 -3.7180 -3.6976 -3.6659 -3.6546 -3.6283 -3.6067 -3.5811 -3.4924 -3.4834 -3.4780 -3.4579 -3.4342 -3.4086 -3.3935 -3.3679 -3.3533 -3.3302 -3.3173 -3.2906 -3.2345 -3.2246 -3.2126 -3.1740 -3.0539 -2.8850 -2.7892 -2.5876 -2.5434 -1.9172 -1.6029 -1.2000 -0.7694 -0.4924 -0.0065 0.1882 0.7743 1.0237 1.6497 2.3192 2.9100 3.1255 3.3902 3.5560 3.6179 3.9340 4.1096 4.5971 4.7784 4.8915 5.0376 5.2260 5.8862 6.1574 6.3179 6.6377 6.8959 7.0013 7.2355 7.3989 7.6503 7.7803 8.0198 8.1312 8.3072 8.4731 8.7053 8.8048 9.0923 9.2402 9.4520 9.7661 9.9293 10.0457 10.2021 10.2639 10.4216 10.6280 10.6972 10.9186 10.9788 11.0681 11.1957 11.4485 11.6195 11.7643 11.8702 12.0256 12.0894 12.3109 12.4314 12.6822 12.7973 13.1240 13.2014 13.2943 13.5661 13.6748 13.8499 13.9803 14.0934 14.2812 14.4815 14.6555 14.7536 14.8564 14.9029 15.0310 15.2764 15.4800 15.5703 15.6341 15.7719 15.8445 16.0192 16.0934 16.2379 16.4709 16.5028 16.6448 16.7339 16.8427 17.1455 17.2838 17.4062 17.6175 17.7567 17.9690 18.1411 18.2321 18.3126 18.4576 18.6456 18.7035 18.8329 18.9070 19.0074 19.1832 19.2025 19.3893 19.4942 19.6179 19.7093 19.7980 19.9824 20.0402 20.1851 20.2172 20.3652 20.5167 20.6031 20.7152 20.8574 20.9461 21.0203 21.1000 21.2934 21.4075 21.6346 21.7713 21.7954 22.0092 -16.4820 -9.9729 -9.1487 -7.9366 -7.6864 -6.5758 -6.4740 -6.4322 -6.2950 -6.1680 -6.1179 -5.9960 -5.9572 -5.8782 -5.7762 -5.6652 -5.6444 -5.6249 -5.6009 -5.5445 -5.4460 -5.3860 -5.3718 -5.1669 -5.1303 -5.1183 -5.0726 -4.9573 -4.9118 -4.8309 -4.7772 -4.7506 -4.7053 -4.6576 -4.6266 -4.6095 -4.5785 -4.5691 -4.5394 -4.5100 -4.4831 -4.4717 -4.4443 -4.4252 -4.3887 -4.3658 -4.3463 -4.3267 -4.3050 -4.2665 -4.2434 -4.1908 -4.1377 -4.1248 -4.0631 -4.0245 -3.9774 -3.9249 -3.8850 -3.8170 -3.7935 -3.7568 -3.7397 -3.7146 -3.6895 -3.6816 -3.6726 -3.6410 -3.5908 -3.5589 -3.4928 -3.4773 -3.4717 -3.4455 -3.4373 -3.4160 -3.3909 -3.3804 -3.3621 -3.3260 -3.3181 -3.2921 -3.2383 -3.2298 -3.2217 -3.1989 -3.0479 -2.9498 -2.7398 -2.6145 -2.4645 -2.1585 -1.5393 -1.1904 -0.7297 -0.5292 0.0152 0.5357 0.6832 0.9030 1.7106 2.5060 2.8450 3.0085 3.4148 3.5160 3.6096 3.8406 4.3340 4.5630 4.7346 4.8967 5.0563 5.2498 5.8064 6.0193 6.3751 6.6400 6.8874 7.1027 7.2567 7.3483 7.6826 7.7944 7.9110 8.0648 8.2528 8.4435 8.6530 8.9117 9.1861 9.2568 9.4973 9.7554 9.8428 9.9745 10.1445 10.2745 10.3764 10.6666 10.8654 10.9386 11.0048 11.0587 11.1581 11.4684 11.6100 11.7083 11.8713 12.0045 12.1892 12.3092 12.4808 12.6557 12.7708 12.9306 13.1921 13.3169 13.4944 13.7189 13.8286 13.9898 14.1265 14.2969 14.4867 14.6333 14.8176 14.8844 14.9374 15.0683 15.3187 15.4323 15.5691 15.6180 15.6758 15.8242 15.9961 16.0317 16.2586 16.3999 16.5035 16.6856 16.7936 16.9047 17.1062 17.2695 17.3567 17.5775 17.7783 17.9524 18.0263 18.1963 18.3584 18.4771 18.6264 18.7496 18.8470 18.8982 19.0838 19.1744 19.2361 19.4028 19.5260 19.6340 19.7522 19.8166 19.9735 20.0684 20.1458 20.2750 20.3957 20.5268 20.5776 20.7271 20.8869 20.9593 21.0420 21.1324 21.2755 21.4732 21.5918 21.7561 21.9171 22.0294 -16.4692 -9.5864 -8.7368 -7.7710 -7.4907 -7.1552 -6.6415 -6.5475 -6.2476 -6.0701 -5.9648 -5.8222 -5.7520 -5.7329 -5.6467 -5.5693 -5.5468 -5.5014 -5.4504 -5.4155 -5.3789 -5.3184 -5.2496 -5.1974 -5.1224 -5.0956 -5.0628 -5.0351 -5.0169 -4.9937 -4.9046 -4.8833 -4.8376 -4.8188 -4.7680 -4.7266 -4.7045 -4.6487 -4.6252 -4.5643 -4.5320 -4.5013 -4.4741 -4.4486 -4.4292 -4.4007 -4.3551 -4.3387 -4.3177 -4.2956 -4.2474 -4.2149 -4.1939 -4.1537 -4.1241 -4.1015 -4.0704 -4.0500 -4.0221 -3.9909 -3.9746 -3.9293 -3.8545 -3.8439 -3.8197 -3.7881 -3.7657 -3.7563 -3.7060 -3.6842 -3.6591 -3.6367 -3.6134 -3.5859 -3.5360 -3.5167 -3.4420 -3.4060 -3.3854 -3.3672 -3.3396 -3.3330 -3.2962 -3.2642 -3.2414 -3.2203 -3.2139 -3.0775 -2.8213 -2.6585 -2.4412 -2.0633 -1.6080 -1.1413 -0.4880 -0.1664 -0.0733 0.6187 0.8961 1.5859 1.8800 2.5621 2.8715 3.4943 3.6638 4.1175 4.3130 4.7666 4.9154 5.0758 5.4603 5.6083 5.6365 5.8390 6.0211 6.1460 6.5325 6.7419 6.9014 6.9447 7.0103 7.3186 7.4590 7.7591 7.8367 8.0445 8.1851 8.3545 8.4572 8.6187 8.8040 9.0775 9.1753 9.4580 9.6338 9.8692 9.9117 10.1091 10.1843 10.4342 10.5369 10.6853 10.8828 11.1736 11.3057 11.4285 11.6052 11.7456 11.8880 12.0228 12.1364 12.2561 12.3854 12.5721 12.6808 12.8165 12.9439 13.1580 13.3682 13.4378 13.6700 13.7296 13.9521 14.0370 14.2186 14.2917 14.4799 14.6067 14.7351 15.0238 15.1322 15.1536 15.2467 15.6056 15.6724 15.7686 15.8721 16.1384 16.2509 16.3810 16.4530 16.6402 16.7694 16.9009 17.0916 17.2242 17.3644 17.4871 17.5883 17.6759 17.8407 18.0232 18.1404 18.3448 18.4581 18.5824 18.7055 18.8511 18.9340 19.0727 19.2091 19.3098 19.4790 19.5764 19.7222 19.7962 19.9498 20.1026 20.2258 20.3263 20.4855 20.5428 20.6051 20.7474 20.8517 20.9368 21.0912 21.2068 21.3225 21.4397 21.6035 21.7765 21.8221 21.9990 -16.4726 -9.4330 -8.6305 -8.3044 -7.2577 -7.1763 -6.6269 -6.4253 -6.2716 -6.0562 -5.9756 -5.8468 -5.7660 -5.7294 -5.6688 -5.5718 -5.5401 -5.5106 -5.4679 -5.4477 -5.3712 -5.3115 -5.2608 -5.1980 -5.1496 -5.1191 -5.0706 -5.0323 -5.0237 -4.9861 -4.9255 -4.8799 -4.8374 -4.8137 -4.7586 -4.7304 -4.6854 -4.6477 -4.6064 -4.5918 -4.5157 -4.4984 -4.4585 -4.4380 -4.3923 -4.3718 -4.3401 -4.3309 -4.3176 -4.2848 -4.2522 -4.2257 -4.1754 -4.1538 -4.1295 -4.0973 -4.0637 -4.0519 -4.0227 -4.0006 -3.9673 -3.9350 -3.8640 -3.8436 -3.8285 -3.7962 -3.7612 -3.7547 -3.6943 -3.6756 -3.6587 -3.6340 -3.6199 -3.5901 -3.5316 -3.4966 -3.4414 -3.4154 -3.4041 -3.3807 -3.3536 -3.3304 -3.3046 -3.2731 -3.2509 -3.2384 -3.2309 -3.0520 -2.8454 -2.6538 -2.4815 -1.9382 -1.8878 -1.0564 -0.4865 -0.2284 0.0516 0.5580 1.1880 1.5965 1.8862 2.6220 2.8853 3.5473 3.8253 4.0461 4.2546 4.7669 4.8476 5.2208 5.4423 5.5917 5.6263 5.7405 5.9987 6.1030 6.4356 6.6899 6.8842 6.9473 7.0398 7.3079 7.5297 7.6633 7.7646 7.9642 8.2045 8.3210 8.5528 8.5782 8.7812 9.1212 9.2014 9.4481 9.6152 9.7604 9.9272 10.0482 10.2707 10.3899 10.5538 10.6609 10.9453 11.1561 11.2712 11.4484 11.6186 11.7041 11.8618 12.0020 12.1786 12.3541 12.4167 12.5598 12.6153 12.8113 13.0153 13.1717 13.3949 13.4219 13.5434 13.7393 13.9601 14.1007 14.1988 14.3576 14.4533 14.6175 14.8340 14.9652 15.1506 15.2048 15.2992 15.4714 15.6664 15.7198 15.8263 16.1182 16.2403 16.2845 16.4312 16.6687 16.7539 16.9409 17.0196 17.2751 17.4094 17.5000 17.5504 17.6492 17.7957 18.0566 18.1574 18.2831 18.4386 18.6208 18.7613 18.9152 18.9877 19.0290 19.1944 19.3487 19.4943 19.5437 19.6704 19.8656 19.9695 20.1631 20.2572 20.3384 20.4732 20.5616 20.6378 20.7434 20.9144 20.9856 21.1643 21.2146 21.2731 21.4717 21.5763 21.7514 21.8418 22.0005 -16.4641 -9.3240 -8.2178 -7.9752 -7.7684 -7.2183 -6.6966 -6.5789 -6.3030 -6.0247 -5.7470 -5.6733 -5.6456 -5.6187 -5.5989 -5.5579 -5.5053 -5.4634 -5.3927 -5.3168 -5.2954 -5.2747 -5.2419 -5.2068 -5.1797 -5.1378 -5.1096 -5.1047 -5.0571 -4.9890 -4.9588 -4.9467 -4.9126 -4.8876 -4.7977 -4.7793 -4.7675 -4.7155 -4.6862 -4.6588 -4.6054 -4.5311 -4.4918 -4.4831 -4.4741 -4.4512 -4.4376 -4.4007 -4.3037 -4.2933 -4.2733 -4.2510 -4.2401 -4.2121 -4.1632 -4.1173 -4.0986 -4.0346 -4.0168 -3.9884 -3.9710 -3.9612 -3.9123 -3.8965 -3.8804 -3.8642 -3.8134 -3.7970 -3.7505 -3.7258 -3.6872 -3.6617 -3.6402 -3.6021 -3.6007 -3.5774 -3.5144 -3.5096 -3.4620 -3.4009 -3.3586 -3.3331 -3.3228 -3.2949 -3.2580 -3.2314 -3.2069 -3.1150 -2.7563 -2.6508 -2.4769 -2.0484 -1.4942 -1.0938 -0.6108 -0.1833 0.1328 0.7797 1.0583 1.5478 2.3233 2.8604 3.3475 3.5444 4.1168 4.1502 4.4058 4.5750 4.7354 5.0480 5.1829 5.7960 5.8976 6.1671 6.3007 6.4657 6.5703 6.6993 6.7990 6.9557 7.1955 7.2623 7.6921 7.9396 8.1644 8.2336 8.4191 8.5768 8.5958 8.7742 8.8826 8.9835 9.1751 9.2801 9.3868 9.4887 9.6948 9.8258 10.0093 10.2324 10.4127 10.7001 10.9029 10.9899 11.1636 11.2761 11.3833 11.6567 11.7287 11.9757 12.1199 12.1802 12.3855 12.5086 12.6247 12.6826 12.8751 12.9580 13.0315 13.3635 13.5828 13.7249 13.8075 13.8742 14.0306 14.1779 14.4426 14.6252 14.8139 14.8625 14.9695 15.2325 15.3203 15.4687 15.7318 15.7560 15.8564 15.9913 16.0858 16.3089 16.3732 16.6205 16.6593 16.8691 17.0093 17.1182 17.2823 17.4354 17.6349 17.6950 17.9808 18.0858 18.2621 18.3452 18.5208 18.7419 18.8424 18.9402 19.0499 19.1192 19.3089 19.4281 19.5352 19.5655 19.7375 19.8907 19.9080 20.0009 20.1188 20.1746 20.3396 20.4780 20.5096 20.6169 20.7500 20.8565 20.9532 21.0379 21.2712 21.3695 21.4406 21.5416 21.8186 21.8631 -16.4676 -8.8805 -8.7306 -7.9861 -7.9273 -6.8944 -6.7698 -6.5770 -6.2718 -5.9769 -5.8382 -5.6794 -5.6520 -5.6064 -5.5982 -5.5455 -5.5064 -5.4877 -5.4353 -5.3197 -5.3037 -5.2813 -5.2318 -5.2070 -5.1903 -5.1510 -5.1300 -5.1124 -5.0689 -4.9733 -4.9553 -4.9456 -4.9264 -4.8734 -4.8277 -4.7752 -4.7291 -4.7075 -4.6688 -4.6371 -4.6061 -4.5452 -4.5001 -4.4779 -4.4749 -4.4389 -4.4090 -4.3632 -4.3157 -4.2949 -4.2545 -4.2404 -4.2322 -4.2089 -4.1686 -4.1416 -4.0632 -4.0478 -4.0273 -4.0119 -3.9749 -3.9388 -3.9189 -3.8937 -3.8769 -3.8621 -3.8393 -3.7711 -3.7425 -3.7380 -3.6961 -3.6630 -3.6405 -3.6204 -3.5977 -3.5374 -3.5106 -3.5029 -3.4655 -3.3976 -3.3849 -3.3468 -3.3260 -3.2933 -3.2765 -3.2435 -3.2347 -3.0929 -2.8260 -2.5808 -2.5293 -2.0812 -1.4682 -1.1926 -0.5030 -0.3227 0.3279 0.8130 1.0226 1.7117 2.2052 3.2937 3.3499 3.5814 3.8705 4.2556 4.3971 4.6040 4.6619 5.0702 5.1663 5.7139 5.9103 6.1012 6.3054 6.4833 6.6070 6.6595 6.7805 6.9265 7.2274 7.2996 7.6302 7.8183 8.1209 8.2144 8.3368 8.5217 8.6032 8.7458 8.8551 8.9525 9.1782 9.2519 9.3729 9.5711 9.6969 9.8792 10.0113 10.2370 10.4190 10.6481 10.8820 11.0551 11.1605 11.2298 11.3530 11.6518 11.8046 11.9313 12.1116 12.2280 12.4119 12.4931 12.5771 12.7121 12.9040 12.9512 13.1345 13.2540 13.5663 13.7266 13.8187 13.9664 14.0656 14.1285 14.4138 14.6056 14.7281 14.8837 15.0184 15.2056 15.2888 15.4323 15.6994 15.8407 15.9177 16.0210 16.1459 16.2891 16.3958 16.5637 16.7101 16.8269 16.9701 17.0842 17.2606 17.4700 17.6007 17.7565 17.9876 18.1070 18.1783 18.3007 18.5039 18.7330 18.8247 18.9312 18.9769 19.2952 19.3684 19.4219 19.5188 19.6063 19.7910 19.8587 19.9140 20.0640 20.1203 20.2391 20.3332 20.4528 20.5078 20.6235 20.8010 20.8522 20.9667 21.0222 21.2963 21.3620 21.4356 21.5403 21.7914 21.8263 -16.4687 -9.5840 -8.7353 -7.7794 -7.4880 -7.1548 -6.6233 -6.5560 -6.2305 -6.0807 -5.9651 -5.8104 -5.7508 -5.7152 -5.6945 -5.5523 -5.5222 -5.4873 -5.4484 -5.4223 -5.3661 -5.3365 -5.2599 -5.1878 -5.1396 -5.0938 -5.0778 -5.0511 -5.0094 -4.9635 -4.8866 -4.8721 -4.8482 -4.8215 -4.7568 -4.7293 -4.6877 -4.6640 -4.6455 -4.5687 -4.5554 -4.5100 -4.4774 -4.4697 -4.4432 -4.3855 -4.3489 -4.3416 -4.3253 -4.3043 -4.2596 -4.2259 -4.2001 -4.1524 -4.1355 -4.0884 -4.0759 -4.0396 -4.0083 -3.9982 -3.9870 -3.8877 -3.8643 -3.8467 -3.8232 -3.8063 -3.7833 -3.7498 -3.7103 -3.6815 -3.6594 -3.6262 -3.5985 -3.5845 -3.5465 -3.5343 -3.4384 -3.4106 -3.3895 -3.3615 -3.3391 -3.3287 -3.2959 -3.2565 -3.2481 -3.2193 -3.2037 -3.1015 -2.8314 -2.6280 -2.4393 -2.0707 -1.5345 -1.1204 -0.5111 -0.1572 -0.0614 0.6824 0.9483 1.4562 1.9184 2.5034 2.9149 3.4783 3.5699 4.0783 4.3501 4.8100 4.8782 5.0983 5.4767 5.6352 5.7544 5.8144 5.9976 6.1167 6.4139 6.7812 6.8709 6.9054 7.0853 7.2159 7.4757 7.7906 7.9013 8.0692 8.1167 8.2641 8.5472 8.6214 8.8583 8.9525 9.1815 9.4860 9.6553 9.7335 9.9655 10.1387 10.2761 10.4031 10.5356 10.7579 10.8638 11.1645 11.2915 11.5026 11.6178 11.7661 11.8582 11.9191 12.2062 12.3310 12.4583 12.5496 12.7360 12.7715 13.0101 13.0843 13.3255 13.5724 13.6428 13.7809 13.9108 14.0696 14.1517 14.2937 14.4765 14.6860 14.8199 14.9137 15.0405 15.1311 15.2540 15.4986 15.6591 15.7608 15.9347 15.9892 16.1606 16.3615 16.4653 16.6279 16.7591 16.8359 17.0756 17.2025 17.4136 17.4894 17.6136 17.7808 17.9586 18.0173 18.1486 18.3048 18.4027 18.5554 18.6688 18.8720 18.9672 19.0722 19.2409 19.3060 19.4527 19.6515 19.8244 19.8954 19.9795 20.0911 20.1853 20.3718 20.4217 20.5335 20.5970 20.6920 20.9324 20.9550 21.0938 21.1755 21.4161 21.4439 21.5743 21.6746 21.7754 21.9434 -16.4706 -9.5061 -8.6845 -8.0986 -7.3424 -7.1478 -6.6074 -6.4081 -6.3507 -6.0449 -5.9803 -5.8190 -5.7459 -5.7340 -5.6885 -5.5506 -5.5319 -5.4962 -5.4642 -5.4290 -5.3689 -5.3310 -5.2589 -5.1817 -5.1453 -5.1109 -5.0774 -5.0647 -4.9991 -4.9724 -4.8938 -4.8699 -4.8421 -4.8160 -4.7817 -4.7367 -4.6752 -4.6642 -4.6371 -4.5668 -4.5577 -4.5117 -4.4927 -4.4537 -4.4124 -4.3773 -4.3471 -4.3285 -4.3035 -4.2926 -4.2643 -4.2272 -4.1906 -4.1533 -4.1368 -4.1038 -4.0745 -4.0404 -4.0150 -4.0089 -3.9772 -3.9065 -3.8644 -3.8499 -3.8207 -3.7975 -3.7837 -3.7459 -3.7101 -3.6974 -3.6494 -3.6305 -3.6050 -3.5667 -3.5340 -3.5125 -3.4439 -3.4001 -3.3954 -3.3758 -3.3469 -3.3294 -3.2885 -3.2867 -3.2496 -3.2325 -3.2278 -3.0441 -2.8931 -2.6367 -2.4120 -2.1073 -1.6513 -0.8570 -0.6504 -0.2718 0.1291 0.5285 1.1747 1.5692 1.8972 2.2457 3.1756 3.3849 3.7673 4.0283 4.2635 4.7744 4.8562 5.1556 5.5245 5.6262 5.6714 5.7726 6.0134 6.1068 6.4291 6.7622 6.8240 6.9362 7.0766 7.2514 7.4701 7.7654 7.8591 7.9811 8.0841 8.3426 8.6512 8.6670 8.8257 8.9408 9.1782 9.4580 9.5608 9.7498 9.8534 10.1116 10.3027 10.4888 10.6204 10.7205 10.8317 11.0954 11.3752 11.5312 11.6512 11.7231 11.8530 11.8979 12.1701 12.3071 12.3848 12.5211 12.6602 12.8981 13.0296 13.1439 13.3379 13.5118 13.6955 13.7226 13.9242 14.0578 14.1814 14.2975 14.4888 14.6343 14.7481 14.9968 15.0769 15.1443 15.2450 15.4044 15.6442 15.7454 15.8991 16.0408 16.1976 16.3897 16.5240 16.6640 16.7350 16.8811 16.9950 17.2552 17.3819 17.4656 17.6750 17.7542 17.9132 18.0397 18.1509 18.2700 18.4027 18.5176 18.7158 18.8608 18.9691 19.0838 19.2216 19.3085 19.5419 19.6514 19.7893 19.8744 20.0427 20.1132 20.2690 20.3988 20.4248 20.5150 20.6458 20.7876 20.8930 20.9650 21.0931 21.1441 21.3585 21.4111 21.5663 21.7754 21.8252 21.9710 -16.4795 -10.0068 -9.1836 -7.7616 -7.7329 -6.6377 -6.4884 -6.4264 -6.2837 -6.1834 -6.1271 -5.9786 -5.9408 -5.8647 -5.7936 -5.6522 -5.6353 -5.6039 -5.5960 -5.5344 -5.4565 -5.4066 -5.3496 -5.1805 -5.1448 -5.0926 -5.0424 -4.9532 -4.8852 -4.8376 -4.7770 -4.7235 -4.7000 -4.6689 -4.6435 -4.6042 -4.5914 -4.5658 -4.5401 -4.5207 -4.4969 -4.4854 -4.4596 -4.4277 -4.4017 -4.3791 -4.3611 -4.3334 -4.3010 -4.2951 -4.2775 -4.1654 -4.1336 -4.1085 -4.0712 -4.0405 -4.0086 -3.9233 -3.8525 -3.8317 -3.8170 -3.7811 -3.7368 -3.7157 -3.6930 -3.6784 -3.6571 -3.6365 -3.5981 -3.5805 -3.4979 -3.4825 -3.4697 -3.4659 -3.4433 -3.4086 -3.3905 -3.3691 -3.3407 -3.3316 -3.3211 -3.2900 -3.2466 -3.2293 -3.2151 -3.2008 -3.0474 -2.9207 -2.7588 -2.6006 -2.5024 -1.8150 -1.6447 -1.1730 -0.7232 -0.4037 -0.0725 0.2154 0.8126 1.1153 1.4322 2.2925 2.9029 3.1277 3.3371 3.5746 3.6633 3.9513 4.0807 4.5653 4.7403 4.8975 5.1187 5.3239 5.7270 6.1439 6.3209 6.6758 6.8661 6.9942 7.2780 7.3856 7.6288 7.7483 7.9975 8.1173 8.3221 8.4315 8.7175 8.8882 9.1060 9.2567 9.3407 9.8343 9.9268 10.0794 10.2016 10.3567 10.5444 10.6192 10.7062 10.8958 10.9561 11.0227 11.1981 11.4044 11.5555 11.7470 11.9014 11.9795 12.0784 12.3419 12.5347 12.7418 12.8604 13.0808 13.1552 13.3215 13.4185 13.6631 13.8966 14.0188 14.1663 14.2919 14.4955 14.5581 14.7422 14.8290 14.9939 15.2145 15.2623 15.3826 15.5122 15.6062 15.7291 15.8691 15.9127 16.1040 16.1570 16.3319 16.6176 16.7716 16.8033 16.8924 17.1355 17.3223 17.3761 17.5475 17.5760 17.7820 18.1069 18.3024 18.3682 18.4942 18.5672 18.6844 18.8925 18.9865 19.0459 19.1730 19.2963 19.3964 19.4455 19.6201 19.7155 19.9135 19.9907 20.1275 20.2639 20.3439 20.4767 20.5619 20.6331 20.7254 20.7531 20.9279 20.9737 21.1134 21.2219 21.3357 21.5553 21.6766 21.8786 21.9748 -16.4790 -9.8493 -9.0313 -7.9779 -7.5918 -6.8756 -6.4982 -6.3008 -6.1913 -6.1047 -6.0513 -5.9973 -5.9619 -5.8609 -5.7114 -5.6754 -5.6254 -5.5926 -5.5680 -5.5315 -5.4162 -5.3854 -5.3341 -5.1805 -5.1432 -5.1035 -5.0671 -4.9663 -4.9124 -4.8871 -4.8297 -4.7796 -4.7340 -4.7035 -4.6500 -4.6307 -4.5884 -4.5679 -4.5625 -4.5222 -4.4950 -4.4746 -4.4517 -4.4166 -4.3903 -4.3756 -4.3267 -4.3174 -4.3024 -4.2902 -4.2761 -4.2206 -4.1437 -4.1262 -4.0896 -4.0610 -4.0137 -3.9467 -3.9144 -3.8583 -3.8270 -3.8155 -3.7853 -3.7769 -3.7495 -3.7272 -3.7002 -3.6417 -3.6191 -3.5979 -3.5407 -3.5284 -3.5191 -3.4892 -3.4832 -3.4669 -3.4291 -3.4153 -3.3377 -3.3242 -3.3210 -3.3069 -3.2839 -3.2331 -3.2036 -3.1986 -3.1314 -3.0926 -2.9057 -2.4869 -2.2974 -1.7742 -1.6747 -1.2914 -1.0048 -0.6323 -0.2769 0.3622 1.0221 1.6725 1.8432 2.4928 2.8848 3.1975 3.4571 3.6647 3.8469 4.0142 4.4714 4.8243 4.9442 5.1165 5.2556 5.3792 6.0159 6.2277 6.4103 6.6824 6.9156 7.0129 7.2031 7.4174 7.7402 7.9257 7.9971 8.1383 8.2838 8.4301 8.4555 8.7055 8.9496 9.0368 9.2372 9.3679 9.6745 9.8501 9.8855 10.0882 10.1730 10.3046 10.4873 10.6583 10.7237 10.9976 11.3018 11.5172 11.7114 11.8105 11.9413 12.0172 12.3449 12.4491 12.5808 12.7432 12.9007 13.0578 13.3696 13.4538 13.5699 13.8456 13.9242 13.9732 14.1016 14.1786 14.2718 14.5195 14.6506 14.8062 15.0091 15.0741 15.2399 15.4209 15.5045 15.5797 15.7890 15.9353 15.9783 16.0679 16.3451 16.3877 16.5836 16.7424 16.8806 17.0201 17.1915 17.2287 17.4352 17.5786 17.6498 17.7750 17.9413 18.1428 18.1921 18.4371 18.5945 18.6679 18.7630 18.8288 18.9696 19.0808 19.1761 19.2148 19.3146 19.6150 19.6774 19.8739 19.9954 20.0707 20.1757 20.1905 20.2972 20.4398 20.6206 20.7373 20.8501 20.8979 20.9647 21.1297 21.2052 21.2861 21.3731 21.4962 21.5843 21.8355 -16.4716 -9.5133 -8.6899 -8.0777 -7.3504 -7.1498 -6.6148 -6.4548 -6.3198 -6.0595 -5.9888 -5.8319 -5.7634 -5.7301 -5.6556 -5.5673 -5.5551 -5.5151 -5.4732 -5.4365 -5.3578 -5.3400 -5.2517 -5.1900 -5.1374 -5.1067 -5.0737 -5.0166 -5.0101 -4.9739 -4.9059 -4.8907 -4.8361 -4.8173 -4.7564 -4.7216 -4.6853 -4.6405 -4.6134 -4.5511 -4.5207 -4.4985 -4.4798 -4.4303 -4.4235 -4.3926 -4.3477 -4.3407 -4.3237 -4.2908 -4.2503 -4.2176 -4.1724 -4.1551 -4.1276 -4.0829 -4.0713 -4.0388 -4.0198 -4.0129 -3.9789 -3.9154 -3.8659 -3.8464 -3.8174 -3.7890 -3.7586 -3.7536 -3.7119 -3.6830 -3.6516 -3.6284 -3.5984 -3.5650 -3.5278 -3.5014 -3.4409 -3.4037 -3.3877 -3.3731 -3.3427 -3.3216 -3.2955 -3.2491 -3.2401 -3.2361 -3.1980 -3.0676 -2.9327 -2.6655 -2.4106 -2.2273 -1.6927 -0.9241 -0.6753 -0.2969 0.0677 0.5932 1.1423 1.6549 1.8525 2.3154 3.2288 3.3986 3.8531 4.0337 4.2092 4.7411 4.8838 5.2025 5.4230 5.6527 5.6957 5.8149 5.9398 6.1203 6.4952 6.7110 6.8203 6.9105 7.1838 7.3452 7.4531 7.6090 7.8777 8.0529 8.1593 8.3731 8.5468 8.6560 8.7783 8.9855 9.1251 9.3980 9.5565 9.7748 9.9556 10.1610 10.2990 10.4721 10.6153 10.7331 10.8846 11.1849 11.2685 11.4608 11.5614 11.7050 11.7902 11.9186 12.0570 12.2760 12.3247 12.5985 12.6243 12.8431 13.0051 13.1942 13.4057 13.5211 13.7043 13.7718 13.8773 14.0687 14.1213 14.3284 14.4389 14.5806 14.7890 14.9300 15.1254 15.2037 15.2653 15.3706 15.4894 15.6779 15.8711 16.1903 16.3051 16.3763 16.5384 16.7040 16.7932 16.9527 17.2088 17.2376 17.3483 17.5457 17.6078 17.7503 17.8887 18.0665 18.1511 18.3073 18.4292 18.6791 18.7061 18.8398 18.9555 19.1132 19.1589 19.3043 19.3685 19.5131 19.6023 19.7136 19.9607 20.1119 20.2779 20.3721 20.4538 20.5804 20.7129 20.8258 20.9207 21.0766 21.2114 21.2638 21.3916 21.5106 21.6288 21.7530 21.8821 21.9764 -16.4732 -9.4381 -8.6368 -8.2880 -7.2663 -7.1769 -6.6159 -6.4676 -6.2156 -6.1030 -5.9943 -5.8427 -5.7666 -5.7186 -5.6808 -5.5703 -5.5350 -5.5062 -5.4961 -5.4369 -5.3660 -5.3367 -5.2638 -5.2260 -5.1378 -5.1027 -5.0628 -5.0358 -5.0067 -4.9660 -4.9146 -4.8762 -4.8406 -4.8159 -4.7528 -4.7328 -4.6896 -4.6436 -4.5876 -4.5357 -4.5205 -4.4958 -4.4645 -4.4437 -4.4090 -4.3735 -4.3529 -4.3279 -4.3104 -4.2740 -4.2536 -4.2374 -4.1692 -4.1608 -4.1271 -4.1048 -4.0534 -4.0329 -4.0151 -4.0067 -3.9730 -3.9138 -3.8685 -3.8539 -3.8263 -3.7869 -3.7668 -3.7457 -3.7071 -3.6728 -3.6466 -3.6313 -3.6095 -3.5821 -3.5304 -3.5036 -3.4316 -3.4078 -3.3905 -3.3771 -3.3494 -3.3236 -3.3002 -3.2512 -3.2460 -3.2397 -3.2001 -3.1028 -2.8703 -2.6697 -2.5092 -2.0599 -1.8365 -1.0965 -0.5159 -0.2474 0.0285 0.6174 1.2352 1.5788 1.8825 2.5713 2.9975 3.5369 3.8633 4.0222 4.2201 4.7450 4.9009 5.2698 5.3922 5.5777 5.6902 5.7610 5.9075 6.1549 6.4172 6.6945 6.8014 7.0046 7.1331 7.2096 7.5171 7.6305 7.8440 8.0467 8.1353 8.3393 8.5473 8.7156 8.7757 8.9613 9.1316 9.4169 9.5838 9.7243 9.8824 10.1737 10.3439 10.4306 10.5510 10.8372 10.9339 11.1098 11.2802 11.4366 11.5746 11.6995 11.7674 11.9918 12.0622 12.2603 12.3512 12.5621 12.7134 12.9088 13.0468 13.2086 13.3192 13.4990 13.6120 13.8928 13.9138 14.0989 14.1665 14.3098 14.5112 14.5464 14.7308 14.9249 15.0819 15.1541 15.2654 15.3525 15.5241 15.6729 15.8829 16.0710 16.2768 16.3608 16.5604 16.6491 16.8511 16.9530 17.1228 17.2305 17.3733 17.5523 17.6411 17.7220 17.8069 18.0139 18.1669 18.3925 18.4844 18.6239 18.7180 18.8992 18.9837 19.1412 19.1697 19.2527 19.4071 19.5327 19.6209 19.7303 19.9626 20.0929 20.1812 20.3740 20.4858 20.5781 20.7036 20.7866 20.9482 21.0729 21.1888 21.2831 21.4367 21.5142 21.6595 21.7742 21.8932 21.9167 -16.4654 -9.1425 -8.1929 -8.1344 -7.4283 -7.2911 -7.0117 -6.4991 -6.4034 -6.1606 -5.7691 -5.6440 -5.6019 -5.5524 -5.5303 -5.4985 -5.4692 -5.4153 -5.3639 -5.3470 -5.3200 -5.2762 -5.2277 -5.2061 -5.1782 -5.1418 -5.1293 -5.1036 -5.0733 -5.0219 -5.0007 -4.9786 -4.9358 -4.9022 -4.8388 -4.8112 -4.7616 -4.7354 -4.6673 -4.6409 -4.5807 -4.5562 -4.5425 -4.5194 -4.5123 -4.4881 -4.4447 -4.4156 -4.3409 -4.3219 -4.2816 -4.2321 -4.2290 -4.1994 -4.1760 -4.0964 -4.0662 -4.0516 -4.0246 -3.9967 -3.9737 -3.9304 -3.8908 -3.8767 -3.8588 -3.8377 -3.7624 -3.7373 -3.7093 -3.6967 -3.6690 -3.6452 -3.6038 -3.5980 -3.5709 -3.5198 -3.5032 -3.4130 -3.3939 -3.3831 -3.3703 -3.3581 -3.3415 -3.3282 -3.3106 -3.2709 -3.2296 -3.1871 -3.0646 -2.9118 -2.5441 -2.1806 -1.8315 -0.9272 -0.5693 0.2267 0.9395 1.1653 1.4911 1.7150 2.1593 2.5090 2.7780 3.3267 3.5955 4.0590 4.2149 4.4394 4.7835 4.9877 5.2523 5.4252 5.8736 6.0453 6.1558 6.3693 6.6494 6.8050 6.9591 7.2222 7.5393 7.6082 7.8066 7.9242 8.1953 8.2841 8.4673 8.6920 8.8272 8.9573 9.1744 9.2466 9.4339 9.5545 9.7160 9.8298 9.9959 10.0594 10.2908 10.4644 10.5564 10.7250 10.8063 11.0535 11.1197 11.2965 11.4483 11.4640 11.6368 11.6972 11.8915 11.9832 12.2877 12.3104 12.4431 12.5763 12.7450 12.8649 12.9385 13.1737 13.2221 13.3840 13.5511 13.6301 13.7175 13.9690 14.0854 14.2399 14.5427 14.6159 14.7164 14.8266 14.9761 15.2637 15.3346 15.5339 15.6886 15.9860 16.0297 16.1446 16.3233 16.4308 16.6040 16.7512 16.9408 17.1519 17.2753 17.4306 17.5460 17.7576 17.8901 18.0241 18.1810 18.2617 18.5024 18.6708 18.8745 18.9677 19.1503 19.4388 19.5359 19.6370 19.7931 19.9239 20.0739 20.1583 20.2687 20.3466 20.4725 20.5912 20.7510 20.8465 21.0009 21.1773 21.2970 21.3994 21.4581 21.4971 21.6578 21.8682 21.9316 22.0331 22.1632 22.2890 -16.4669 -8.8577 -8.6515 -8.0285 -7.4554 -7.2856 -6.8232 -6.6790 -6.3130 -6.1296 -5.8110 -5.6418 -5.6052 -5.5541 -5.5452 -5.4911 -5.4363 -5.4210 -5.4067 -5.3539 -5.3109 -5.2902 -5.2327 -5.2091 -5.1824 -5.1556 -5.1240 -5.1087 -5.0572 -5.0219 -5.0108 -4.9729 -4.9420 -4.8964 -4.8516 -4.8079 -4.7317 -4.7171 -4.6581 -4.6421 -4.5830 -4.5641 -4.5396 -4.5186 -4.5096 -4.4999 -4.4320 -4.3864 -4.3560 -4.3215 -4.2673 -4.2301 -4.2255 -4.1950 -4.1800 -4.1146 -4.0789 -4.0468 -4.0186 -4.0026 -3.9599 -3.9195 -3.8870 -3.8772 -3.8529 -3.8400 -3.7603 -3.7269 -3.7145 -3.6836 -3.6674 -3.6420 -3.6336 -3.6007 -3.5777 -3.5370 -3.5038 -3.4140 -3.3941 -3.3857 -3.3775 -3.3537 -3.3464 -3.3352 -3.3129 -3.2675 -3.2307 -3.1850 -3.0858 -2.8866 -2.5237 -2.2987 -1.6075 -1.2633 -0.4624 0.4641 0.6760 1.1649 1.5410 1.9361 2.1768 2.4505 2.8957 3.2929 3.5783 3.9892 4.3113 4.4698 4.7705 4.8891 5.3142 5.3958 5.8440 6.0650 6.1833 6.3742 6.5964 6.7027 7.0726 7.2887 7.4628 7.5488 7.7512 7.9142 8.1337 8.2166 8.3872 8.7531 8.8536 8.9886 9.1868 9.2920 9.4515 9.5778 9.6656 9.8506 9.9056 10.0572 10.2553 10.4043 10.5978 10.7578 10.8836 10.9844 11.1588 11.2458 11.2992 11.4752 11.6621 11.8539 11.9478 12.0893 12.2284 12.3293 12.4062 12.6152 12.7251 12.8162 12.9390 13.1639 13.2818 13.3732 13.5091 13.6846 13.7846 13.9829 14.1052 14.2766 14.4216 14.6281 14.6916 14.8343 14.9762 15.2230 15.4306 15.5300 15.6880 15.9539 16.0757 16.1412 16.2965 16.4501 16.6002 16.6571 16.9331 17.0857 17.1862 17.4530 17.5219 17.7884 17.8992 18.0233 18.1501 18.4093 18.4502 18.7626 18.8704 18.9298 19.1743 19.3887 19.4761 19.6188 19.8030 19.8877 20.0497 20.2070 20.2776 20.3673 20.4837 20.6350 20.7717 20.8380 21.0055 21.2012 21.3225 21.3911 21.4077 21.4990 21.6350 21.8644 21.8849 22.0678 22.2219 22.2911 -16.4649 -9.1352 -8.2027 -8.1362 -7.4274 -7.2911 -7.0048 -6.5044 -6.3928 -6.1434 -5.7664 -5.6383 -5.6164 -5.5578 -5.5245 -5.4747 -5.4374 -5.3966 -5.3730 -5.3597 -5.3240 -5.2900 -5.2308 -5.2071 -5.1986 -5.1790 -5.1121 -5.0901 -5.0425 -5.0240 -4.9956 -4.9848 -4.9492 -4.8905 -4.8400 -4.8238 -4.7923 -4.7149 -4.6776 -4.6375 -4.5873 -4.5642 -4.5585 -4.5203 -4.5186 -4.4989 -4.4694 -4.4250 -4.3240 -4.3093 -4.2699 -4.2393 -4.2295 -4.2217 -4.1546 -4.1134 -4.0813 -4.0462 -4.0029 -3.9808 -3.9669 -3.9451 -3.9082 -3.8742 -3.8617 -3.8506 -3.7741 -3.7401 -3.7090 -3.6909 -3.6712 -3.6373 -3.6099 -3.5830 -3.5781 -3.5310 -3.5010 -3.4152 -3.4014 -3.3914 -3.3699 -3.3520 -3.3446 -3.3224 -3.3144 -3.2571 -3.2404 -3.1762 -3.0844 -2.8958 -2.4808 -2.2387 -1.7624 -0.8668 -0.6087 0.2494 1.0171 1.2213 1.3494 1.7242 2.1739 2.4856 2.7165 3.3448 3.5765 4.0484 4.1542 4.5106 4.7698 5.0155 5.2475 5.4686 5.8823 6.0189 6.1042 6.3091 6.6673 6.8570 7.0116 7.2500 7.5301 7.6150 7.7632 7.7974 8.1558 8.3333 8.4800 8.6755 8.7986 9.0108 9.1567 9.3651 9.4288 9.5539 9.6525 9.8341 9.9210 10.0633 10.3031 10.3917 10.5742 10.7603 10.8067 11.0487 11.1862 11.2981 11.4367 11.5171 11.6423 11.7213 11.9305 12.1023 12.2555 12.3417 12.4401 12.5734 12.7502 12.8111 12.9754 13.1129 13.2511 13.3361 13.5053 13.6606 13.7880 13.9447 14.0704 14.2963 14.4456 14.7126 14.7539 14.8263 15.1384 15.2250 15.3997 15.5024 15.6400 15.7376 15.9567 16.0976 16.2755 16.4349 16.6112 16.8014 16.9708 17.1271 17.2488 17.4436 17.5460 17.6667 17.8969 18.0423 18.1634 18.3542 18.4486 18.6079 18.9174 19.0713 19.2055 19.3329 19.3927 19.6632 19.7709 19.9432 20.0449 20.1682 20.3217 20.4615 20.5860 20.7658 20.8305 20.9105 21.1031 21.2470 21.3250 21.3741 21.4677 21.4837 21.5791 21.7475 21.8368 22.0799 22.1593 22.1976 -16.4713 -9.2360 -8.5113 -8.3784 -7.6426 -7.1148 -6.6647 -6.2889 -6.0220 -5.9802 -5.9361 -5.8302 -5.8023 -5.7479 -5.6285 -5.5915 -5.5779 -5.5246 -5.4654 -5.4040 -5.3641 -5.3328 -5.2587 -5.1916 -5.1525 -5.1077 -5.0702 -5.0527 -5.0224 -4.9317 -4.9139 -4.8965 -4.8636 -4.8209 -4.7752 -4.7546 -4.7217 -4.6623 -4.6226 -4.6043 -4.5407 -4.4859 -4.4659 -4.4483 -4.4097 -4.3560 -4.3165 -4.3018 -4.2922 -4.2731 -4.2416 -4.2267 -4.2151 -4.1837 -4.1432 -4.1192 -4.0971 -4.0808 -4.0551 -4.0264 -3.9987 -3.9438 -3.9116 -3.8717 -3.8533 -3.8273 -3.8104 -3.7888 -3.7681 -3.7107 -3.6941 -3.6898 -3.6734 -3.6267 -3.5745 -3.5383 -3.5226 -3.4886 -3.4739 -3.4139 -3.3215 -3.3008 -3.2948 -3.2624 -3.2182 -3.1967 -3.1815 -3.1283 -2.7839 -2.6070 -2.0497 -1.8312 -1.6588 -1.4238 -0.9375 -0.5714 -0.0125 0.3516 1.0324 1.5688 2.4228 2.8981 3.6396 3.9043 4.1326 4.3711 4.4871 4.6788 4.9157 5.2078 5.5814 5.6454 5.7582 5.9494 6.0669 6.1500 6.3671 6.5872 6.7650 7.0438 7.1071 7.2082 7.5358 7.7182 7.8500 7.9783 8.1379 8.2445 8.3989 8.6059 8.7377 8.8738 9.0953 9.1688 9.3636 9.5247 9.7271 10.0043 10.1097 10.2894 10.3400 10.5237 10.5832 10.8515 10.9420 11.2889 11.4519 11.6038 11.7002 11.8469 11.9521 12.0943 12.3422 12.4768 12.6874 12.8090 13.0117 13.3983 13.6102 13.6873 13.7690 13.9200 14.2403 14.2887 14.3834 14.5315 14.5889 15.0838 15.1148 15.2014 15.3455 15.4641 15.5681 15.6532 15.9473 16.0504 16.1823 16.2708 16.3567 16.5442 16.6536 16.7535 16.9588 17.0150 17.1549 17.2609 17.3424 17.4804 17.5828 17.7482 17.9064 17.9742 18.0600 18.1800 18.2757 18.4238 18.5508 18.5875 18.7937 18.8337 18.9065 19.1171 19.1836 19.2867 19.5003 19.5494 19.7286 19.7933 19.8682 19.9390 20.1143 20.1752 20.3525 20.3912 20.5611 20.7760 20.8811 20.9793 21.0166 21.1510 21.2052 21.3039 21.5441 21.6347 -16.4686 -8.9526 -8.6502 -7.9948 -7.9204 -6.9142 -6.7704 -6.5767 -6.2814 -6.0309 -5.8258 -5.6806 -5.6582 -5.6138 -5.6008 -5.5629 -5.5097 -5.4770 -5.4567 -5.3498 -5.3162 -5.2947 -5.2302 -5.2106 -5.1613 -5.1378 -5.1086 -5.0958 -5.0484 -4.9942 -4.9595 -4.9305 -4.9086 -4.8548 -4.8090 -4.7649 -4.7186 -4.6964 -4.6667 -4.6265 -4.6044 -4.5098 -4.4922 -4.4734 -4.4572 -4.4347 -4.4079 -4.3611 -4.3128 -4.2960 -4.2702 -4.2513 -4.2354 -4.2104 -4.1810 -4.1047 -4.0742 -4.0433 -4.0253 -4.0110 -3.9922 -3.9343 -3.9006 -3.8900 -3.8625 -3.8545 -3.8289 -3.7845 -3.7391 -3.7326 -3.6892 -3.6774 -3.6253 -3.6097 -3.5775 -3.5454 -3.5129 -3.4993 -3.4512 -3.3909 -3.3699 -3.3405 -3.3256 -3.2911 -3.2460 -3.2423 -3.2165 -3.1390 -2.8462 -2.6629 -2.5538 -2.1068 -1.4757 -1.3332 -0.5758 -0.2780 0.3560 0.7776 1.0322 1.7100 2.3355 3.3038 3.3973 3.6455 3.7038 4.2817 4.4764 4.5688 4.7525 4.9640 5.2145 5.7547 5.8481 6.1182 6.3441 6.4484 6.5481 6.6734 6.8401 6.8934 7.2860 7.3347 7.6196 7.7393 8.0893 8.2191 8.3926 8.4977 8.6647 8.7483 8.8836 8.9835 9.1122 9.2601 9.3679 9.5851 9.7391 9.8474 9.9955 10.3277 10.5722 10.6646 10.8267 10.9204 11.1700 11.2687 11.3788 11.5231 11.6334 11.7744 11.9003 12.2905 12.5215 12.5793 12.6600 12.8126 12.8976 13.0104 13.1789 13.2950 13.4283 13.6634 13.8720 13.9610 14.0112 14.1266 14.3077 14.5794 14.7072 14.7923 14.8909 15.0426 15.2952 15.4399 15.6261 15.7405 16.0353 16.1344 16.2105 16.3678 16.4394 16.6200 16.8161 16.9065 16.9901 17.1802 17.4056 17.5551 17.6532 17.7783 17.9611 18.0277 18.2010 18.2812 18.4214 18.7290 18.8238 18.8821 19.1369 19.2096 19.3057 19.4734 19.5432 19.6662 19.7108 19.7924 19.8398 19.9450 20.0773 20.1960 20.2713 20.4025 20.4936 20.5688 20.7582 20.8764 20.9724 21.0833 21.3544 21.4500 21.6347 21.7630 21.8772 21.9548</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00148 0.77095 0.10911 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02730 0.81347 0.25504 -0.02008 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03472 0.85679 0.32155 -0.02116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00119 1.02504 0.56818 -0.03542 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00012 0.93058 0.77882 -0.01479 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00235 1.00005 0.43050 -0.02429 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01163 1.01443 0.62979 -0.03540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03459 0.85381 0.37031 0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02470 0.49404 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00032 0.24038 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00275 0.51584 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01989 1.03112 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00368 0.10357 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00191 0.04712 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00237 0.22376 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00108 0.69290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02983 0.66707 -0.00467 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00165 0.77837 -0.02471 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 0.83652 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00295 1.03477 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00018 1.03409 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.51340 -0.01834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.98757 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00359 1.03405 0.72139 -0.01183 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00110 0.06161 -0.03327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="5600">-16.4929 -10.4058 -9.5620 -8.0553 -7.6936 -6.7351 -6.5049 -6.2649 -6.1965 -6.1806 -6.1760 -6.1281 -6.1187 -5.9758 -5.8369 -5.7708 -5.7465 -5.7238 -5.6990 -5.6809 -5.5694 -5.5091 -5.4562 -5.1635 -5.0953 -5.0534 -4.9927 -4.8204 -4.7611 -4.7180 -4.6700 -4.6527 -4.6408 -4.6233 -4.5912 -4.5619 -4.5473 -4.5211 -4.5051 -4.4972 -4.4806 -4.4681 -4.4563 -4.4230 -4.3990 -4.3561 -4.2611 -4.2605 -4.2170 -4.1811 -4.1515 -4.1188 -4.0141 -3.9949 -3.9451 -3.8616 -3.8465 -3.7893 -3.7727 -3.7230 -3.6903 -3.6764 -3.6176 -3.5899 -3.5524 -3.5459 -3.5213 -3.4870 -3.4036 -3.3908 -3.3673 -3.3541 -3.3378 -3.3262 -3.3084 -3.2960 -3.2868 -3.2716 -3.2655 -3.2440 -3.2201 -3.1933 -3.1774 -3.1638 -3.0440 -3.0406 -3.0374 -2.9128 -2.7466 -2.0932 -1.6725 -1.4964 -1.4333 -0.8079 -0.6770 -0.5431 -0.3158 -0.0636 -0.0164 0.0263 0.4322 1.6836 2.3103 2.5129 2.6319 2.9529 3.1032 3.2551 3.4115 4.1656 4.1853 4.4072 4.6273 4.7736 5.4124 5.4996 5.7777 6.4485 6.6078 6.7465 7.1472 7.2625 7.5682 7.7508 8.3151 8.4487 8.6514 9.2870 9.3931 9.4354 9.5446 9.7226 9.8667 10.0388 10.0710 10.2383 10.3013 10.5285 10.8182 11.0141 11.2206 11.4278 11.4793 11.5904 11.6633 11.8025 11.8499 11.8703 12.0391 12.0865 12.2651 12.5804 12.6042 12.7551 12.7630 12.9654 13.0719 13.1453 13.3123 13.4394 13.4860 13.7696 14.2526 14.2844 14.4108 14.4677 14.6914 14.7696 14.9971 15.1950 15.2238 15.3854 15.5594 15.6695 15.9624 15.9868 16.1786 16.2908 16.5247 16.8006 16.9082 16.9888 17.1710 17.2751 17.3007 17.4443 17.5102 17.7064 17.7566 17.8781 17.9809 18.1266 18.2321 18.4227 18.5172 18.7259 18.8688 18.8928 19.0200 19.0923 19.2054 19.4706 19.6799 19.7770 19.8642 20.0519 20.1136 20.2893 20.3479 20.4128 20.4825 20.6399 20.6768 20.6877 20.7900 20.8804 21.0412 21.1242 21.2039 21.2459 21.5161 21.6083 21.8218 21.8617 -16.4875 -10.2726 -9.4380 -7.9487 -7.6834 -6.6887 -6.4668 -6.3195 -6.2178 -6.1722 -6.1566 -6.0963 -6.0790 -5.9398 -5.8022 -5.7309 -5.7105 -5.6891 -5.6740 -5.6215 -5.5273 -5.4748 -5.4215 -5.1752 -5.1224 -5.0694 -4.9964 -4.8602 -4.7946 -4.7379 -4.7188 -4.6718 -4.6437 -4.6305 -4.6082 -4.5891 -4.5470 -4.5285 -4.5156 -4.5029 -4.4806 -4.4615 -4.4580 -4.4378 -4.4107 -4.3862 -4.3161 -4.2661 -4.2374 -4.2148 -4.1972 -4.1699 -4.1013 -4.0514 -3.9930 -3.9196 -3.8745 -3.8666 -3.8092 -3.7749 -3.7367 -3.7016 -3.6873 -3.6271 -3.6003 -3.5779 -3.5387 -3.5047 -3.4719 -3.4383 -3.4047 -3.3946 -3.3794 -3.3693 -3.3602 -3.3333 -3.3126 -3.3068 -3.3020 -3.2839 -3.2561 -3.2349 -3.2159 -3.1753 -3.1394 -3.1324 -3.1002 -2.9406 -2.6133 -2.3852 -1.9059 -1.6853 -1.5434 -1.4129 -0.9843 -0.5666 -0.2953 0.2335 0.5546 0.7172 1.1549 1.8652 2.5738 2.6410 2.8487 3.1278 3.3079 3.5220 3.7213 4.1709 4.3299 4.5551 4.8194 4.9580 5.6394 5.8325 6.0466 6.3325 6.6598 6.8198 6.9981 7.4784 7.6863 7.9363 8.0974 8.4799 8.7294 8.9192 9.0263 9.2470 9.4360 9.5022 9.6689 9.8204 10.0890 10.2415 10.4033 10.5225 10.6161 10.7599 10.8328 10.9851 11.1885 11.2908 11.4611 11.6945 11.7279 11.9124 12.0356 12.1106 12.2430 12.3530 12.5277 12.6537 12.9686 13.0795 13.2509 13.3316 13.4164 13.5023 13.5551 13.8796 13.9664 14.0738 14.3300 14.5207 14.6162 14.7554 14.8998 15.0020 15.2577 15.3873 15.6021 15.7190 15.9788 16.0571 16.1800 16.4216 16.6052 16.7519 16.9024 17.0654 17.1949 17.2277 17.3186 17.4129 17.6761 17.8142 17.9309 18.0893 18.2373 18.3598 18.4511 18.5734 18.6642 18.7310 18.7770 18.8396 18.9501 19.1244 19.1552 19.4219 19.4782 19.5126 19.5800 19.7279 19.8354 19.9384 19.9748 20.0779 20.2100 20.3329 20.5322 20.6422 20.7076 20.7400 20.8588 20.9594 21.1491 21.3222 21.5415 21.6262 21.8210 22.0542 -16.4884 -10.2623 -9.4256 -7.9328 -7.7515 -6.6473 -6.4510 -6.3471 -6.2084 -6.1712 -6.1339 -6.1134 -6.0694 -5.9478 -5.8325 -5.7305 -5.7112 -5.6886 -5.6543 -5.6383 -5.5251 -5.4648 -5.4274 -5.1708 -5.1103 -5.0591 -5.0249 -4.8786 -4.8323 -4.7383 -4.7032 -4.6754 -4.6410 -4.6144 -4.5906 -4.5832 -4.5539 -4.5354 -4.5228 -4.5087 -4.4798 -4.4658 -4.4487 -4.4300 -4.4147 -4.3754 -4.3193 -4.2636 -4.2271 -4.2132 -4.2000 -4.1579 -4.1172 -4.0502 -4.0012 -3.9301 -3.8735 -3.8533 -3.7957 -3.7579 -3.7351 -3.7139 -3.6875 -3.6264 -3.5961 -3.5669 -3.5386 -3.5048 -3.4888 -3.4428 -3.4014 -3.3996 -3.3798 -3.3699 -3.3573 -3.3333 -3.3085 -3.3005 -3.2847 -3.2738 -3.2576 -3.2493 -3.2236 -3.1765 -3.1455 -3.1385 -3.1002 -2.9134 -2.7286 -2.3933 -1.8638 -1.6995 -1.5610 -1.4112 -0.8700 -0.6969 -0.1724 0.3034 0.5966 0.6766 1.0474 1.9699 2.4573 2.7088 2.8180 3.2123 3.2683 3.4884 3.7171 4.1984 4.3497 4.5921 4.7592 4.9011 5.6719 5.8268 6.0854 6.3842 6.5088 6.7757 7.1408 7.4400 7.6431 7.9837 8.0580 8.4822 8.7273 8.9142 9.0743 9.1687 9.3922 9.6199 9.6968 9.8071 10.1143 10.2816 10.3495 10.5279 10.6678 10.7327 10.8945 11.0005 11.1398 11.3077 11.4639 11.5548 11.7578 11.8158 12.0311 12.1154 12.2229 12.4005 12.5623 12.6927 12.9899 13.0348 13.1518 13.3042 13.3683 13.5282 13.5924 13.7843 13.9316 14.1689 14.3912 14.5216 14.6296 14.7857 14.9300 15.0097 15.2357 15.4249 15.5797 15.7257 15.8986 16.0711 16.2046 16.3900 16.6626 16.7504 16.7769 16.9116 17.1841 17.2567 17.3367 17.5500 17.7173 17.7905 17.8809 18.0751 18.2148 18.3522 18.4775 18.6142 18.6496 18.7160 18.8104 18.8451 18.9878 19.1142 19.2035 19.4091 19.4688 19.5429 19.5881 19.7251 19.8653 19.9154 20.0053 20.0923 20.2974 20.3961 20.5645 20.6180 20.6950 20.7721 20.8838 20.9231 21.1816 21.3618 21.4189 21.6282 21.7381 22.0573 -16.4755 -9.9075 -9.0844 -7.6997 -7.6442 -6.9281 -6.6172 -6.2512 -6.2118 -6.1009 -6.0738 -5.9729 -5.9468 -5.8397 -5.7077 -5.6409 -5.6225 -5.5889 -5.5533 -5.4997 -5.4354 -5.3810 -5.3188 -5.2068 -5.1315 -5.0944 -5.0466 -4.9602 -4.9088 -4.8742 -4.8220 -4.7594 -4.7371 -4.7107 -4.6739 -4.6374 -4.6124 -4.5768 -4.5468 -4.5327 -4.5169 -4.4822 -4.4600 -4.4322 -4.4087 -4.3727 -4.3534 -4.3304 -4.3180 -4.2955 -4.2737 -4.2309 -4.1690 -4.1218 -4.0863 -4.0793 -4.0078 -3.9379 -3.9184 -3.8565 -3.8324 -3.8169 -3.7975 -3.7829 -3.7424 -3.7012 -3.6835 -3.6554 -3.6260 -3.6139 -3.5608 -3.5422 -3.5278 -3.5100 -3.4969 -3.4482 -3.4414 -3.4233 -3.3552 -3.3296 -3.3165 -3.2946 -3.2847 -3.2370 -3.2236 -3.2028 -3.1764 -3.1118 -2.8152 -2.3276 -2.1030 -1.8041 -1.6205 -1.3563 -0.9847 -0.5113 -0.3820 0.2420 1.0759 1.3877 1.8590 2.4429 3.0030 3.1549 3.3937 3.6553 3.7753 4.0536 4.4410 4.8097 4.9121 5.1322 5.3425 5.5208 5.9850 6.1199 6.4485 6.5744 6.9008 7.0550 7.2868 7.5407 7.7262 7.8786 7.9925 8.2091 8.3003 8.3521 8.4671 8.7038 8.9097 9.0418 9.3031 9.4293 9.5484 9.8260 9.9344 10.1835 10.2766 10.3540 10.4790 10.5647 10.8147 10.9193 11.1830 11.5600 11.5940 11.8104 11.9186 12.0759 12.2909 12.6207 12.6518 12.7900 12.9508 13.1591 13.3427 13.5052 13.5836 13.8293 13.9208 13.9433 14.0275 14.2242 14.3668 14.5169 14.5932 14.7802 14.9233 15.0414 15.2132 15.3986 15.5559 15.6567 15.7570 15.9033 16.0578 16.2663 16.3523 16.5020 16.6618 16.7900 16.8262 17.0092 17.1545 17.2985 17.4390 17.5225 17.6778 17.7533 17.9818 18.0498 18.1620 18.2854 18.5076 18.5756 18.6213 18.8704 18.9441 18.9960 19.1132 19.2223 19.3475 19.4450 19.7065 19.7644 19.9360 19.9642 20.0794 20.1455 20.3281 20.3729 20.5921 20.7567 20.8626 20.9594 21.0606 21.1694 21.2413 21.3185 21.4670 21.5727 21.7577 21.8509 -16.4782 -9.8462 -9.0280 -7.9897 -7.5878 -6.8666 -6.4614 -6.3221 -6.2094 -6.0968 -6.0516 -5.9853 -5.9320 -5.8733 -5.7480 -5.6373 -5.6141 -5.5959 -5.5510 -5.5304 -5.4274 -5.3699 -5.3299 -5.1688 -5.1413 -5.1113 -5.0737 -4.9984 -4.9297 -4.8601 -4.8263 -4.7837 -4.7322 -4.7018 -4.6516 -4.6486 -4.6326 -4.5941 -4.5585 -4.5095 -4.4918 -4.4701 -4.4437 -4.4093 -4.3939 -4.3813 -4.3542 -4.3301 -4.3058 -4.2879 -4.2814 -4.2235 -4.1274 -4.1202 -4.0783 -4.0723 -4.0181 -3.9592 -3.9003 -3.8631 -3.8365 -3.8067 -3.7963 -3.7776 -3.7617 -3.7292 -3.6904 -3.6612 -3.6180 -3.6118 -3.5427 -3.5307 -3.5245 -3.5016 -3.4819 -3.4631 -3.4351 -3.4214 -3.3563 -3.3309 -3.3262 -3.3064 -3.2920 -3.2619 -3.2337 -3.2038 -3.1900 -3.0858 -2.8270 -2.4286 -2.1967 -1.7291 -1.6748 -1.2462 -0.9888 -0.6299 -0.2285 0.4424 0.8622 1.6929 1.8300 2.4703 2.8850 3.2051 3.3909 3.6689 3.7666 4.0424 4.4813 4.7841 4.9889 5.1437 5.2143 5.5126 5.9027 6.1844 6.4654 6.6201 6.8766 6.9696 7.2052 7.4951 7.7673 7.8863 8.0137 8.2005 8.3000 8.3683 8.4937 8.6648 8.9322 9.0210 9.3115 9.3654 9.5807 9.8248 9.9691 10.1526 10.2516 10.3801 10.4553 10.6968 10.8307 10.8928 11.1782 11.3863 11.6472 11.7150 11.9290 12.1318 12.3643 12.5549 12.6535 12.7319 12.9273 13.1059 13.3264 13.5109 13.6184 13.7396 13.8540 13.9938 14.1565 14.2642 14.3658 14.4584 14.6296 14.7214 14.9546 15.0034 15.1952 15.3802 15.5577 15.6403 15.7855 15.9272 16.0109 16.0947 16.3580 16.4501 16.6490 16.7705 16.8837 17.0615 17.1788 17.3422 17.5096 17.6027 17.6683 17.8556 17.9307 18.0496 18.1422 18.3055 18.4714 18.5873 18.7112 18.9028 18.9631 19.0161 19.0889 19.2770 19.4119 19.4574 19.6829 19.7704 19.8613 20.0263 20.0760 20.1492 20.2905 20.3627 20.5482 20.7880 20.8521 21.0159 21.1399 21.1878 21.2230 21.3730 21.4589 21.6072 21.7653 21.8901 -16.4658 -9.4915 -8.5535 -7.8217 -7.6300 -7.3174 -6.7518 -6.3263 -6.0112 -5.9861 -5.8670 -5.8078 -5.7795 -5.7316 -5.6163 -5.5965 -5.5800 -5.4684 -5.4212 -5.3943 -5.3425 -5.3165 -5.2444 -5.1893 -5.1358 -5.1050 -5.0837 -5.0509 -5.0142 -4.9780 -4.9174 -4.8983 -4.8648 -4.8501 -4.7839 -4.7546 -4.7187 -4.7004 -4.6665 -4.6185 -4.5704 -4.5305 -4.4855 -4.4618 -4.4430 -4.3875 -4.3161 -4.3070 -4.2925 -4.2739 -4.2449 -4.2314 -4.2182 -4.1858 -4.1701 -4.1385 -4.1025 -4.0879 -4.0505 -4.0101 -3.9923 -3.9373 -3.8983 -3.8715 -3.8425 -3.8262 -3.8089 -3.8040 -3.7764 -3.7283 -3.7161 -3.6880 -3.6571 -3.6323 -3.5754 -3.5722 -3.5369 -3.5063 -3.4686 -3.4359 -3.3292 -3.2960 -3.2908 -3.2678 -3.2190 -3.2057 -3.1695 -3.1338 -2.7006 -2.3339 -2.0712 -1.7727 -1.5878 -1.2896 -1.0397 -0.4359 -0.1547 0.3054 0.9159 1.6166 2.0970 2.7877 3.5879 3.7586 4.2117 4.3335 4.4704 4.6524 5.0567 5.2389 5.4654 5.6145 5.6999 5.9803 6.0943 6.1928 6.4704 6.6646 6.9362 7.0270 7.1163 7.2464 7.4096 7.7002 7.8961 8.1168 8.1690 8.2781 8.4247 8.5344 8.6856 8.9000 9.0594 9.3362 9.4721 9.5573 9.6662 9.8485 9.9548 10.1604 10.4455 10.5359 10.6350 10.9013 11.1671 11.2333 11.3700 11.6121 11.6908 11.8860 11.9656 12.1403 12.3540 12.4650 12.5789 12.7952 13.1254 13.3522 13.6814 13.7384 13.9424 14.0729 14.1434 14.3044 14.4692 14.5859 14.7227 14.9669 15.0776 15.2112 15.3589 15.5061 15.6154 15.7451 15.9181 16.0197 16.1763 16.2992 16.3895 16.4929 16.6083 16.7624 16.8625 16.9856 17.0833 17.1996 17.3237 17.5045 17.6323 17.7116 17.8859 17.9398 18.0901 18.1995 18.2257 18.3023 18.4939 18.5548 18.6725 18.7455 18.8857 18.9810 19.0740 19.2617 19.3724 19.5448 19.6142 19.7136 19.8199 20.0249 20.0800 20.2968 20.3835 20.4852 20.5632 20.7179 20.8128 20.9213 21.0461 21.1660 21.3437 21.5193 21.5624 21.7750 -16.4701 -9.2147 -8.5139 -8.4068 -7.6398 -7.1041 -6.6409 -6.2849 -6.0007 -5.9817 -5.9219 -5.8152 -5.7719 -5.7630 -5.6280 -5.5838 -5.5745 -5.5336 -5.4453 -5.3891 -5.3549 -5.3022 -5.2505 -5.1811 -5.1430 -5.1238 -5.1112 -5.0722 -5.0195 -4.9812 -4.9206 -4.9045 -4.8652 -4.8429 -4.7871 -4.7631 -4.7055 -4.6944 -4.6468 -4.6309 -4.5602 -4.5051 -4.4777 -4.4527 -4.3787 -4.3425 -4.3206 -4.3057 -4.2932 -4.2760 -4.2476 -4.2295 -4.2062 -4.1840 -4.1399 -4.1339 -4.1243 -4.0839 -4.0625 -4.0199 -4.0036 -3.9579 -3.9009 -3.8644 -3.8533 -3.8309 -3.8162 -3.8102 -3.7601 -3.7265 -3.6989 -3.6943 -3.6818 -3.6336 -3.5740 -3.5471 -3.5160 -3.5044 -3.4830 -3.4210 -3.3261 -3.3106 -3.2895 -3.2757 -3.2637 -3.2069 -3.1908 -3.1356 -2.6849 -2.5217 -1.9798 -1.7879 -1.6354 -1.3632 -0.8509 -0.5886 0.0085 0.3814 0.9251 1.5640 2.3798 2.8680 3.6166 3.8822 4.1628 4.3130 4.5101 4.6612 4.9015 5.1846 5.5464 5.6174 5.8208 5.8896 6.0353 6.2150 6.3183 6.6827 6.8426 7.0366 7.1134 7.1824 7.3713 7.6996 7.9132 8.0180 8.1890 8.2751 8.4428 8.5312 8.6171 8.8591 9.1226 9.2900 9.4104 9.5010 9.6910 9.7795 10.0594 10.1834 10.4563 10.6181 10.6711 10.9086 10.9670 11.2705 11.3734 11.5744 11.7194 11.8594 12.0124 12.1739 12.3019 12.5118 12.5922 12.9246 13.1318 13.2835 13.5111 13.8518 13.8961 14.0240 14.1898 14.2246 14.4414 14.6180 14.7156 14.9207 15.0194 15.1516 15.2553 15.5535 15.6558 15.7425 15.8504 16.0081 16.1697 16.3440 16.4267 16.5596 16.6533 16.7920 16.8791 16.9763 17.1324 17.2283 17.3762 17.4371 17.6479 17.7791 17.8640 18.0049 18.0931 18.1971 18.2560 18.3390 18.5002 18.6047 18.6631 18.7561 18.8593 19.0167 19.1615 19.2409 19.3508 19.5640 19.6599 19.7245 19.7906 19.9620 20.0994 20.2751 20.4659 20.4958 20.5639 20.7191 20.9193 20.9433 21.0870 21.1606 21.2953 21.4538 21.5873 21.7449 -16.4886 -10.2627 -9.4262 -7.9343 -7.7483 -6.6537 -6.4695 -6.3297 -6.2122 -6.1602 -6.1400 -6.1078 -6.0831 -5.9506 -5.8039 -5.7421 -5.7170 -5.6869 -5.6696 -5.6361 -5.5205 -5.4701 -5.4257 -5.1609 -5.1200 -5.0718 -5.0108 -4.8682 -4.8291 -4.7463 -4.7083 -4.6823 -4.6296 -4.6114 -4.5965 -4.5738 -4.5490 -4.5390 -4.5209 -4.5139 -4.5000 -4.4662 -4.4440 -4.4349 -4.4012 -4.3772 -4.3113 -4.2633 -4.2319 -4.2151 -4.1859 -4.1426 -4.0853 -4.0678 -4.0217 -3.9158 -3.8807 -3.8475 -3.8290 -3.7694 -3.7406 -3.7026 -3.6748 -3.6308 -3.5845 -3.5438 -3.5220 -3.5028 -3.4796 -3.4363 -3.4206 -3.4016 -3.3860 -3.3644 -3.3607 -3.3402 -3.3206 -3.3017 -3.2908 -3.2745 -3.2620 -3.2385 -3.2240 -3.1622 -3.1462 -3.1028 -3.0926 -2.8806 -2.7841 -2.4009 -1.8651 -1.6985 -1.5732 -1.4428 -0.9052 -0.6990 -0.2143 0.3272 0.5563 0.6841 1.1232 2.0014 2.4412 2.7044 2.8500 3.2029 3.3011 3.4434 3.7170 4.1950 4.4257 4.4755 4.7680 4.9336 5.6597 5.8797 6.0750 6.3814 6.4944 6.7868 7.1049 7.4866 7.7011 7.9108 8.0821 8.6086 8.7026 8.8655 9.0373 9.0593 9.3419 9.5961 9.6987 9.8963 10.1969 10.3155 10.3790 10.5320 10.5772 10.6936 10.8624 11.0194 11.0948 11.2444 11.3774 11.6658 11.7238 12.0022 12.0630 12.1032 12.2001 12.3646 12.6440 12.7651 12.8599 13.0134 13.1096 13.2762 13.3428 13.5527 13.6133 13.8688 13.9690 14.1778 14.3877 14.5316 14.5759 14.6517 14.9165 14.9867 15.2361 15.5174 15.5504 15.8298 15.8840 16.0159 16.2375 16.4569 16.6747 16.7967 16.8568 16.9843 17.1170 17.1889 17.2719 17.4768 17.6823 17.7672 17.8545 18.0457 18.2943 18.3853 18.4195 18.5141 18.5869 18.6542 18.7663 18.9196 18.9617 19.0591 19.2352 19.4204 19.4905 19.5392 19.5978 19.7553 19.8926 20.0023 20.0636 20.2311 20.2935 20.4118 20.5658 20.6449 20.7012 20.7732 20.8160 20.9759 21.1653 21.3094 21.5521 21.7400 21.7789 22.0862 -16.4801 -10.0083 -9.1853 -7.7639 -7.7260 -6.6588 -6.4853 -6.4292 -6.2912 -6.1874 -6.1020 -5.9975 -5.9552 -5.8711 -5.7229 -5.6813 -5.6503 -5.6252 -5.5980 -5.5408 -5.4428 -5.4134 -5.3519 -5.1845 -5.1306 -5.0942 -5.0418 -4.9275 -4.8892 -4.8438 -4.8017 -4.7410 -4.6978 -4.6641 -4.6334 -4.5948 -4.5762 -4.5561 -4.5371 -4.5289 -4.4983 -4.4853 -4.4592 -4.4391 -4.3948 -4.3734 -4.3487 -4.3296 -4.3068 -4.2800 -4.2315 -4.1692 -4.1427 -4.1233 -4.0772 -4.0473 -3.9927 -3.9142 -3.8969 -3.8222 -3.7905 -3.7604 -3.7281 -3.7180 -3.6976 -3.6659 -3.6546 -3.6283 -3.6067 -3.5811 -3.4924 -3.4834 -3.4780 -3.4579 -3.4342 -3.4086 -3.3935 -3.3679 -3.3533 -3.3302 -3.3173 -3.2906 -3.2345 -3.2246 -3.2126 -3.1740 -3.0539 -2.8850 -2.7892 -2.5876 -2.5434 -1.9172 -1.6029 -1.2000 -0.7694 -0.4924 -0.0065 0.1882 0.7743 1.0237 1.6497 2.3192 2.9100 3.1255 3.3902 3.5560 3.6179 3.9340 4.1096 4.5971 4.7784 4.8915 5.0376 5.2260 5.8862 6.1574 6.3179 6.6377 6.8959 7.0013 7.2355 7.3989 7.6503 7.7803 8.0198 8.1312 8.3072 8.4731 8.7053 8.8048 9.0923 9.2402 9.4520 9.7661 9.9293 10.0457 10.2021 10.2639 10.4216 10.6280 10.6972 10.9186 10.9788 11.0681 11.1957 11.4485 11.6195 11.7643 11.8702 12.0256 12.0894 12.3109 12.4314 12.6822 12.7973 13.1240 13.2014 13.2943 13.5661 13.6748 13.8499 13.9803 14.0934 14.2812 14.4815 14.6555 14.7536 14.8564 14.9029 15.0310 15.2764 15.4800 15.5703 15.6341 15.7719 15.8445 16.0192 16.0934 16.2379 16.4709 16.5028 16.6448 16.7339 16.8427 17.1455 17.2838 17.4062 17.6175 17.7567 17.9690 18.1411 18.2321 18.3126 18.4576 18.6456 18.7035 18.8329 18.9070 19.0074 19.1832 19.2025 19.3893 19.4942 19.6179 19.7093 19.7980 19.9824 20.0402 20.1851 20.2172 20.3652 20.5167 20.6031 20.7152 20.8574 20.9461 21.0203 21.1000 21.2934 21.4075 21.6346 21.7713 21.7954 22.0092 -16.4820 -9.9729 -9.1487 -7.9366 -7.6864 -6.5758 -6.4740 -6.4322 -6.2950 -6.1680 -6.1179 -5.9960 -5.9572 -5.8782 -5.7762 -5.6652 -5.6444 -5.6249 -5.6009 -5.5445 -5.4460 -5.3860 -5.3718 -5.1669 -5.1303 -5.1183 -5.0726 -4.9573 -4.9118 -4.8309 -4.7772 -4.7506 -4.7053 -4.6576 -4.6266 -4.6095 -4.5785 -4.5691 -4.5394 -4.5100 -4.4831 -4.4717 -4.4443 -4.4252 -4.3887 -4.3658 -4.3463 -4.3267 -4.3050 -4.2665 -4.2434 -4.1908 -4.1377 -4.1248 -4.0631 -4.0245 -3.9774 -3.9249 -3.8850 -3.8170 -3.7935 -3.7568 -3.7397 -3.7146 -3.6895 -3.6816 -3.6726 -3.6410 -3.5908 -3.5589 -3.4928 -3.4773 -3.4717 -3.4455 -3.4373 -3.4160 -3.3909 -3.3804 -3.3621 -3.3260 -3.3181 -3.2921 -3.2383 -3.2298 -3.2217 -3.1989 -3.0479 -2.9498 -2.7398 -2.6145 -2.4645 -2.1585 -1.5393 -1.1904 -0.7297 -0.5292 0.0152 0.5357 0.6832 0.9030 1.7106 2.5060 2.8450 3.0085 3.4148 3.5160 3.6096 3.8406 4.3340 4.5630 4.7346 4.8967 5.0563 5.2498 5.8064 6.0193 6.3751 6.6400 6.8874 7.1027 7.2567 7.3483 7.6826 7.7944 7.9110 8.0648 8.2528 8.4435 8.6530 8.9117 9.1861 9.2568 9.4973 9.7554 9.8428 9.9745 10.1445 10.2745 10.3764 10.6666 10.8654 10.9386 11.0048 11.0587 11.1581 11.4684 11.6100 11.7083 11.8713 12.0045 12.1892 12.3092 12.4808 12.6557 12.7708 12.9306 13.1921 13.3169 13.4944 13.7189 13.8286 13.9898 14.1265 14.2969 14.4867 14.6333 14.8176 14.8844 14.9374 15.0683 15.3187 15.4323 15.5691 15.6180 15.6758 15.8242 15.9961 16.0317 16.2586 16.3999 16.5035 16.6856 16.7936 16.9047 17.1062 17.2695 17.3567 17.5775 17.7783 17.9524 18.0263 18.1963 18.3584 18.4771 18.6264 18.7496 18.8470 18.8982 19.0838 19.1744 19.2361 19.4028 19.5260 19.6340 19.7522 19.8166 19.9735 20.0684 20.1458 20.2750 20.3957 20.5268 20.5776 20.7271 20.8869 20.9593 21.0420 21.1324 21.2755 21.4732 21.5918 21.7561 21.9171 22.0294 -16.4692 -9.5864 -8.7368 -7.7710 -7.4907 -7.1552 -6.6415 -6.5475 -6.2476 -6.0701 -5.9648 -5.8222 -5.7520 -5.7329 -5.6467 -5.5693 -5.5468 -5.5014 -5.4504 -5.4155 -5.3789 -5.3184 -5.2496 -5.1974 -5.1224 -5.0956 -5.0628 -5.0351 -5.0169 -4.9937 -4.9046 -4.8833 -4.8376 -4.8188 -4.7680 -4.7266 -4.7045 -4.6487 -4.6252 -4.5643 -4.5320 -4.5013 -4.4741 -4.4486 -4.4292 -4.4007 -4.3551 -4.3387 -4.3177 -4.2956 -4.2474 -4.2149 -4.1939 -4.1537 -4.1241 -4.1015 -4.0704 -4.0500 -4.0221 -3.9909 -3.9746 -3.9293 -3.8545 -3.8439 -3.8197 -3.7881 -3.7657 -3.7563 -3.7060 -3.6842 -3.6591 -3.6367 -3.6134 -3.5859 -3.5360 -3.5167 -3.4420 -3.4060 -3.3854 -3.3672 -3.3396 -3.3330 -3.2962 -3.2642 -3.2414 -3.2203 -3.2139 -3.0775 -2.8213 -2.6585 -2.4412 -2.0633 -1.6080 -1.1413 -0.4880 -0.1664 -0.0733 0.6187 0.8961 1.5859 1.8800 2.5621 2.8715 3.4943 3.6638 4.1175 4.3130 4.7666 4.9154 5.0758 5.4603 5.6083 5.6365 5.8390 6.0211 6.1460 6.5325 6.7419 6.9014 6.9447 7.0103 7.3186 7.4590 7.7591 7.8367 8.0445 8.1851 8.3545 8.4572 8.6187 8.8040 9.0775 9.1753 9.4580 9.6338 9.8692 9.9117 10.1091 10.1843 10.4342 10.5369 10.6853 10.8827 11.1736 11.3057 11.4285 11.6052 11.7456 11.8880 12.0228 12.1364 12.2561 12.3854 12.5721 12.6808 12.8165 12.9439 13.1580 13.3682 13.4378 13.6700 13.7296 13.9521 14.0370 14.2186 14.2917 14.4799 14.6067 14.7351 15.0238 15.1322 15.1536 15.2467 15.6056 15.6724 15.7686 15.8721 16.1384 16.2509 16.3810 16.4530 16.6402 16.7694 16.9009 17.0916 17.2242 17.3644 17.4871 17.5883 17.6759 17.8407 18.0232 18.1404 18.3448 18.4581 18.5824 18.7055 18.8511 18.9340 19.0727 19.2091 19.3098 19.4790 19.5764 19.7222 19.7962 19.9498 20.1026 20.2258 20.3263 20.4855 20.5428 20.6051 20.7474 20.8517 20.9368 21.0912 21.2068 21.3225 21.4397 21.6035 21.7765 21.8221 21.9990 -16.4726 -9.4330 -8.6305 -8.3044 -7.2577 -7.1763 -6.6269 -6.4253 -6.2716 -6.0562 -5.9756 -5.8468 -5.7660 -5.7294 -5.6688 -5.5718 -5.5401 -5.5106 -5.4679 -5.4477 -5.3712 -5.3115 -5.2608 -5.1980 -5.1496 -5.1191 -5.0706 -5.0323 -5.0237 -4.9861 -4.9255 -4.8799 -4.8374 -4.8137 -4.7586 -4.7304 -4.6854 -4.6477 -4.6064 -4.5918 -4.5157 -4.4984 -4.4585 -4.4380 -4.3923 -4.3718 -4.3401 -4.3309 -4.3176 -4.2848 -4.2522 -4.2257 -4.1754 -4.1538 -4.1295 -4.0973 -4.0637 -4.0519 -4.0227 -4.0006 -3.9673 -3.9350 -3.8640 -3.8436 -3.8285 -3.7962 -3.7612 -3.7547 -3.6943 -3.6756 -3.6587 -3.6340 -3.6199 -3.5901 -3.5316 -3.4966 -3.4414 -3.4154 -3.4041 -3.3807 -3.3536 -3.3304 -3.3046 -3.2731 -3.2509 -3.2384 -3.2309 -3.0520 -2.8454 -2.6538 -2.4815 -1.9382 -1.8878 -1.0564 -0.4865 -0.2284 0.0516 0.5580 1.1880 1.5965 1.8862 2.6220 2.8853 3.5473 3.8253 4.0461 4.2546 4.7669 4.8476 5.2208 5.4423 5.5917 5.6263 5.7405 5.9987 6.1030 6.4356 6.6899 6.8842 6.9473 7.0398 7.3079 7.5297 7.6633 7.7646 7.9642 8.2045 8.3210 8.5528 8.5782 8.7812 9.1212 9.2014 9.4481 9.6152 9.7604 9.9272 10.0482 10.2707 10.3899 10.5538 10.6609 10.9453 11.1561 11.2712 11.4484 11.6186 11.7041 11.8618 12.0020 12.1786 12.3541 12.4167 12.5598 12.6153 12.8113 13.0153 13.1717 13.3949 13.4219 13.5434 13.7393 13.9601 14.1007 14.1988 14.3576 14.4533 14.6175 14.8340 14.9652 15.1506 15.2048 15.2992 15.4714 15.6664 15.7198 15.8263 16.1182 16.2403 16.2845 16.4312 16.6687 16.7539 16.9409 17.0196 17.2751 17.4094 17.5000 17.5504 17.6492 17.7957 18.0566 18.1574 18.2831 18.4386 18.6208 18.7613 18.9152 18.9877 19.0290 19.1944 19.3487 19.4943 19.5437 19.6704 19.8656 19.9695 20.1631 20.2572 20.3384 20.4732 20.5616 20.6378 20.7434 20.9144 20.9856 21.1643 21.2146 21.2731 21.4717 21.5763 21.7514 21.8418 22.0005 -16.4641 -9.3240 -8.2178 -7.9752 -7.7684 -7.2183 -6.6966 -6.5789 -6.3030 -6.0247 -5.7470 -5.6733 -5.6456 -5.6187 -5.5989 -5.5579 -5.5053 -5.4634 -5.3927 -5.3168 -5.2954 -5.2747 -5.2419 -5.2068 -5.1797 -5.1378 -5.1096 -5.1047 -5.0571 -4.9890 -4.9588 -4.9467 -4.9126 -4.8876 -4.7977 -4.7793 -4.7675 -4.7155 -4.6862 -4.6588 -4.6054 -4.5311 -4.4918 -4.4831 -4.4741 -4.4512 -4.4376 -4.4007 -4.3037 -4.2933 -4.2733 -4.2510 -4.2401 -4.2121 -4.1632 -4.1173 -4.0986 -4.0346 -4.0168 -3.9884 -3.9710 -3.9612 -3.9123 -3.8965 -3.8804 -3.8642 -3.8134 -3.7970 -3.7505 -3.7258 -3.6872 -3.6617 -3.6402 -3.6021 -3.6007 -3.5774 -3.5144 -3.5096 -3.4620 -3.4009 -3.3586 -3.3331 -3.3228 -3.2949 -3.2580 -3.2314 -3.2069 -3.1150 -2.7563 -2.6508 -2.4769 -2.0484 -1.4942 -1.0938 -0.6108 -0.1833 0.1328 0.7797 1.0583 1.5478 2.3233 2.8604 3.3475 3.5444 4.1168 4.1502 4.4058 4.5750 4.7354 5.0480 5.1829 5.7960 5.8976 6.1671 6.3007 6.4657 6.5703 6.6993 6.7990 6.9557 7.1955 7.2623 7.6921 7.9396 8.1644 8.2336 8.4191 8.5768 8.5958 8.7742 8.8826 8.9835 9.1751 9.2801 9.3868 9.4887 9.6948 9.8258 10.0093 10.2324 10.4127 10.7001 10.9029 10.9899 11.1636 11.2761 11.3833 11.6567 11.7287 11.9757 12.1199 12.1802 12.3855 12.5086 12.6247 12.6826 12.8751 12.9580 13.0315 13.3635 13.5828 13.7249 13.8075 13.8742 14.0306 14.1779 14.4426 14.6252 14.8139 14.8625 14.9695 15.2325 15.3203 15.4687 15.7318 15.7560 15.8564 15.9913 16.0858 16.3089 16.3732 16.6205 16.6593 16.8691 17.0093 17.1182 17.2823 17.4354 17.6349 17.6950 17.9808 18.0858 18.2621 18.3452 18.5208 18.7419 18.8424 18.9402 19.0499 19.1192 19.3089 19.4281 19.5352 19.5655 19.7375 19.8907 19.9080 20.0009 20.1188 20.1746 20.3396 20.4780 20.5096 20.6169 20.7500 20.8565 20.9532 21.0379 21.2712 21.3695 21.4406 21.5416 21.8186 21.8631 -16.4676 -8.8805 -8.7306 -7.9861 -7.9273 -6.8944 -6.7698 -6.5770 -6.2718 -5.9769 -5.8382 -5.6794 -5.6520 -5.6064 -5.5982 -5.5455 -5.5064 -5.4877 -5.4353 -5.3197 -5.3037 -5.2813 -5.2318 -5.2070 -5.1903 -5.1510 -5.1300 -5.1124 -5.0689 -4.9733 -4.9553 -4.9456 -4.9264 -4.8734 -4.8277 -4.7752 -4.7291 -4.7075 -4.6688 -4.6371 -4.6061 -4.5452 -4.5001 -4.4779 -4.4749 -4.4389 -4.4090 -4.3632 -4.3157 -4.2949 -4.2545 -4.2404 -4.2322 -4.2089 -4.1686 -4.1416 -4.0632 -4.0478 -4.0273 -4.0119 -3.9749 -3.9388 -3.9189 -3.8937 -3.8769 -3.8621 -3.8393 -3.7711 -3.7425 -3.7380 -3.6961 -3.6630 -3.6405 -3.6204 -3.5977 -3.5374 -3.5106 -3.5029 -3.4655 -3.3976 -3.3849 -3.3468 -3.3260 -3.2933 -3.2765 -3.2435 -3.2347 -3.0929 -2.8260 -2.5808 -2.5293 -2.0812 -1.4682 -1.1926 -0.5030 -0.3227 0.3279 0.8130 1.0226 1.7117 2.2052 3.2937 3.3499 3.5814 3.8705 4.2556 4.3971 4.6040 4.6619 5.0702 5.1663 5.7139 5.9103 6.1012 6.3054 6.4833 6.6070 6.6595 6.7805 6.9265 7.2274 7.2996 7.6302 7.8183 8.1209 8.2144 8.3368 8.5217 8.6032 8.7458 8.8551 8.9525 9.1782 9.2519 9.3729 9.5711 9.6969 9.8792 10.0113 10.2370 10.4190 10.6481 10.8820 11.0551 11.1605 11.2298 11.3530 11.6518 11.8046 11.9313 12.1116 12.2280 12.4119 12.4931 12.5771 12.7121 12.9040 12.9512 13.1345 13.2540 13.5663 13.7266 13.8187 13.9664 14.0656 14.1285 14.4138 14.6056 14.7281 14.8837 15.0184 15.2056 15.2888 15.4323 15.6994 15.8407 15.9177 16.0210 16.1459 16.2891 16.3958 16.5637 16.7101 16.8269 16.9701 17.0842 17.2606 17.4700 17.6007 17.7565 17.9876 18.1070 18.1783 18.3007 18.5039 18.7330 18.8247 18.9312 18.9769 19.2952 19.3684 19.4219 19.5188 19.6063 19.7910 19.8587 19.9140 20.0640 20.1203 20.2391 20.3332 20.4528 20.5078 20.6235 20.8010 20.8522 20.9667 21.0222 21.2963 21.3620 21.4356 21.5403 21.7914 21.8263 -16.4687 -9.5840 -8.7353 -7.7794 -7.4880 -7.1548 -6.6233 -6.5560 -6.2305 -6.0807 -5.9651 -5.8104 -5.7508 -5.7152 -5.6945 -5.5523 -5.5222 -5.4873 -5.4484 -5.4223 -5.3661 -5.3365 -5.2599 -5.1878 -5.1396 -5.0938 -5.0778 -5.0511 -5.0094 -4.9635 -4.8866 -4.8721 -4.8482 -4.8215 -4.7568 -4.7293 -4.6877 -4.6640 -4.6455 -4.5687 -4.5554 -4.5100 -4.4774 -4.4697 -4.4432 -4.3855 -4.3489 -4.3416 -4.3253 -4.3043 -4.2596 -4.2259 -4.2001 -4.1524 -4.1355 -4.0884 -4.0759 -4.0396 -4.0083 -3.9982 -3.9870 -3.8877 -3.8643 -3.8467 -3.8232 -3.8063 -3.7833 -3.7498 -3.7103 -3.6815 -3.6594 -3.6262 -3.5985 -3.5845 -3.5465 -3.5343 -3.4384 -3.4106 -3.3895 -3.3615 -3.3391 -3.3287 -3.2959 -3.2565 -3.2481 -3.2193 -3.2037 -3.1015 -2.8314 -2.6280 -2.4393 -2.0707 -1.5345 -1.1204 -0.5111 -0.1572 -0.0614 0.6824 0.9483 1.4562 1.9184 2.5034 2.9149 3.4783 3.5699 4.0783 4.3501 4.8100 4.8782 5.0983 5.4767 5.6352 5.7544 5.8144 5.9976 6.1167 6.4139 6.7812 6.8709 6.9054 7.0853 7.2159 7.4757 7.7906 7.9013 8.0692 8.1167 8.2641 8.5472 8.6214 8.8583 8.9525 9.1815 9.4860 9.6553 9.7335 9.9655 10.1387 10.2761 10.4031 10.5356 10.7579 10.8638 11.1645 11.2915 11.5026 11.6178 11.7661 11.8582 11.9191 12.2062 12.3310 12.4583 12.5496 12.7360 12.7715 13.0101 13.0843 13.3255 13.5724 13.6428 13.7809 13.9108 14.0696 14.1517 14.2937 14.4765 14.6860 14.8199 14.9137 15.0405 15.1311 15.2540 15.4986 15.6591 15.7608 15.9347 15.9892 16.1606 16.3615 16.4653 16.6279 16.7591 16.8359 17.0756 17.2025 17.4136 17.4894 17.6136 17.7808 17.9586 18.0173 18.1486 18.3048 18.4027 18.5554 18.6688 18.8720 18.9672 19.0722 19.2409 19.3060 19.4527 19.6515 19.8244 19.8954 19.9795 20.0911 20.1853 20.3718 20.4217 20.5335 20.5970 20.6920 20.9324 20.9550 21.0938 21.1755 21.4161 21.4439 21.5743 21.6746 21.7754 21.9434 -16.4706 -9.5061 -8.6845 -8.0986 -7.3424 -7.1478 -6.6074 -6.4081 -6.3507 -6.0449 -5.9803 -5.8190 -5.7459 -5.7340 -5.6885 -5.5506 -5.5319 -5.4962 -5.4642 -5.4290 -5.3689 -5.3310 -5.2589 -5.1817 -5.1453 -5.1109 -5.0774 -5.0647 -4.9991 -4.9724 -4.8938 -4.8699 -4.8421 -4.8160 -4.7817 -4.7367 -4.6752 -4.6642 -4.6371 -4.5668 -4.5577 -4.5117 -4.4927 -4.4537 -4.4124 -4.3773 -4.3471 -4.3285 -4.3035 -4.2926 -4.2643 -4.2272 -4.1906 -4.1533 -4.1368 -4.1038 -4.0745 -4.0404 -4.0150 -4.0089 -3.9772 -3.9065 -3.8644 -3.8499 -3.8207 -3.7975 -3.7837 -3.7459 -3.7101 -3.6974 -3.6494 -3.6305 -3.6050 -3.5667 -3.5340 -3.5125 -3.4439 -3.4001 -3.3954 -3.3758 -3.3469 -3.3294 -3.2885 -3.2867 -3.2496 -3.2325 -3.2278 -3.0441 -2.8931 -2.6367 -2.4120 -2.1073 -1.6513 -0.8570 -0.6504 -0.2718 0.1291 0.5285 1.1747 1.5692 1.8972 2.2457 3.1756 3.3849 3.7673 4.0283 4.2635 4.7744 4.8562 5.1556 5.5245 5.6262 5.6714 5.7726 6.0134 6.1068 6.4291 6.7622 6.8240 6.9362 7.0766 7.2514 7.4701 7.7654 7.8591 7.9811 8.0841 8.3426 8.6512 8.6670 8.8257 8.9408 9.1782 9.4580 9.5608 9.7498 9.8534 10.1116 10.3027 10.4888 10.6204 10.7205 10.8317 11.0954 11.3752 11.5312 11.6512 11.7231 11.8530 11.8979 12.1701 12.3071 12.3848 12.5211 12.6602 12.8981 13.0296 13.1439 13.3379 13.5118 13.6955 13.7226 13.9242 14.0578 14.1814 14.2975 14.4888 14.6343 14.7481 14.9968 15.0769 15.1443 15.2450 15.4044 15.6442 15.7454 15.8991 16.0408 16.1976 16.3897 16.5240 16.6640 16.7350 16.8811 16.9950 17.2552 17.3819 17.4656 17.6750 17.7542 17.9132 18.0397 18.1509 18.2700 18.4027 18.5176 18.7158 18.8608 18.9691 19.0838 19.2216 19.3085 19.5419 19.6514 19.7893 19.8744 20.0427 20.1132 20.2690 20.3988 20.4248 20.5150 20.6458 20.7876 20.8930 20.9650 21.0931 21.1441 21.3585 21.4111 21.5663 21.7754 21.8252 21.9710 -16.4795 -10.0068 -9.1836 -7.7616 -7.7329 -6.6377 -6.4884 -6.4264 -6.2837 -6.1834 -6.1271 -5.9786 -5.9408 -5.8647 -5.7936 -5.6522 -5.6353 -5.6039 -5.5960 -5.5344 -5.4565 -5.4066 -5.3496 -5.1805 -5.1448 -5.0926 -5.0424 -4.9532 -4.8852 -4.8376 -4.7770 -4.7235 -4.7000 -4.6689 -4.6435 -4.6042 -4.5914 -4.5658 -4.5401 -4.5207 -4.4969 -4.4854 -4.4596 -4.4277 -4.4017 -4.3791 -4.3611 -4.3334 -4.3010 -4.2951 -4.2775 -4.1654 -4.1336 -4.1085 -4.0712 -4.0405 -4.0086 -3.9233 -3.8525 -3.8317 -3.8170 -3.7811 -3.7368 -3.7157 -3.6930 -3.6784 -3.6571 -3.6365 -3.5981 -3.5805 -3.4979 -3.4825 -3.4697 -3.4659 -3.4433 -3.4086 -3.3905 -3.3691 -3.3407 -3.3316 -3.3211 -3.2900 -3.2466 -3.2293 -3.2151 -3.2008 -3.0474 -2.9207 -2.7588 -2.6006 -2.5024 -1.8150 -1.6447 -1.1730 -0.7232 -0.4037 -0.0725 0.2154 0.8126 1.1153 1.4322 2.2925 2.9029 3.1277 3.3371 3.5746 3.6633 3.9513 4.0807 4.5653 4.7403 4.8975 5.1187 5.3239 5.7270 6.1439 6.3209 6.6758 6.8661 6.9942 7.2780 7.3856 7.6288 7.7483 7.9975 8.1173 8.3221 8.4315 8.7175 8.8882 9.1060 9.2567 9.3407 9.8343 9.9268 10.0794 10.2016 10.3567 10.5444 10.6192 10.7062 10.8958 10.9561 11.0227 11.1981 11.4044 11.5555 11.7470 11.9014 11.9795 12.0784 12.3419 12.5347 12.7418 12.8604 13.0808 13.1552 13.3215 13.4185 13.6631 13.8966 14.0188 14.1663 14.2919 14.4955 14.5581 14.7422 14.8290 14.9939 15.2145 15.2623 15.3826 15.5122 15.6062 15.7291 15.8691 15.9127 16.1040 16.1570 16.3319 16.6176 16.7716 16.8033 16.8924 17.1355 17.3223 17.3761 17.5475 17.5760 17.7820 18.1069 18.3024 18.3682 18.4942 18.5672 18.6844 18.8925 18.9865 19.0459 19.1730 19.2963 19.3964 19.4455 19.6201 19.7155 19.9135 19.9907 20.1275 20.2639 20.3439 20.4767 20.5619 20.6331 20.7254 20.7531 20.9279 20.9737 21.1134 21.2219 21.3357 21.5553 21.6766 21.8786 21.9748 -16.4790 -9.8493 -9.0313 -7.9779 -7.5918 -6.8756 -6.4982 -6.3008 -6.1913 -6.1047 -6.0513 -5.9973 -5.9619 -5.8609 -5.7114 -5.6754 -5.6254 -5.5926 -5.5680 -5.5315 -5.4162 -5.3854 -5.3341 -5.1805 -5.1432 -5.1035 -5.0671 -4.9663 -4.9124 -4.8871 -4.8297 -4.7796 -4.7340 -4.7035 -4.6500 -4.6307 -4.5884 -4.5679 -4.5625 -4.5222 -4.4950 -4.4746 -4.4517 -4.4166 -4.3903 -4.3756 -4.3267 -4.3174 -4.3024 -4.2902 -4.2761 -4.2206 -4.1437 -4.1262 -4.0896 -4.0610 -4.0137 -3.9467 -3.9144 -3.8583 -3.8270 -3.8155 -3.7853 -3.7769 -3.7495 -3.7272 -3.7002 -3.6417 -3.6191 -3.5979 -3.5407 -3.5284 -3.5191 -3.4892 -3.4832 -3.4669 -3.4291 -3.4153 -3.3377 -3.3242 -3.3210 -3.3069 -3.2839 -3.2331 -3.2036 -3.1986 -3.1314 -3.0926 -2.9057 -2.4869 -2.2974 -1.7742 -1.6747 -1.2914 -1.0048 -0.6323 -0.2769 0.3622 1.0221 1.6725 1.8432 2.4928 2.8848 3.1975 3.4571 3.6647 3.8469 4.0142 4.4714 4.8243 4.9442 5.1165 5.2556 5.3792 6.0159 6.2277 6.4103 6.6824 6.9156 7.0129 7.2031 7.4174 7.7402 7.9257 7.9971 8.1383 8.2838 8.4301 8.4555 8.7055 8.9496 9.0368 9.2372 9.3679 9.6745 9.8501 9.8855 10.0882 10.1730 10.3046 10.4873 10.6583 10.7237 10.9976 11.3018 11.5172 11.7114 11.8105 11.9413 12.0172 12.3449 12.4491 12.5808 12.7432 12.9007 13.0578 13.3696 13.4538 13.5699 13.8456 13.9242 13.9732 14.1016 14.1786 14.2718 14.5195 14.6506 14.8062 15.0091 15.0741 15.2399 15.4209 15.5045 15.5797 15.7890 15.9353 15.9783 16.0679 16.3451 16.3877 16.5836 16.7424 16.8806 17.0201 17.1915 17.2287 17.4352 17.5786 17.6498 17.7750 17.9413 18.1428 18.1921 18.4371 18.5945 18.6679 18.7630 18.8288 18.9696 19.0808 19.1761 19.2148 19.3146 19.6150 19.6774 19.8739 19.9954 20.0707 20.1757 20.1905 20.2972 20.4398 20.6206 20.7373 20.8501 20.8979 20.9647 21.1297 21.2052 21.2861 21.3731 21.4962 21.5843 21.8355 -16.4716 -9.5133 -8.6899 -8.0777 -7.3504 -7.1498 -6.6148 -6.4548 -6.3198 -6.0595 -5.9888 -5.8319 -5.7634 -5.7301 -5.6556 -5.5673 -5.5551 -5.5151 -5.4732 -5.4365 -5.3578 -5.3400 -5.2517 -5.1900 -5.1374 -5.1067 -5.0737 -5.0166 -5.0101 -4.9739 -4.9059 -4.8907 -4.8361 -4.8173 -4.7564 -4.7216 -4.6853 -4.6405 -4.6134 -4.5511 -4.5207 -4.4985 -4.4798 -4.4303 -4.4235 -4.3926 -4.3477 -4.3407 -4.3237 -4.2908 -4.2503 -4.2176 -4.1724 -4.1551 -4.1276 -4.0829 -4.0713 -4.0388 -4.0198 -4.0129 -3.9789 -3.9154 -3.8659 -3.8464 -3.8174 -3.7890 -3.7586 -3.7536 -3.7119 -3.6830 -3.6516 -3.6284 -3.5984 -3.5650 -3.5278 -3.5014 -3.4409 -3.4037 -3.3877 -3.3731 -3.3427 -3.3216 -3.2955 -3.2491 -3.2401 -3.2361 -3.1980 -3.0676 -2.9327 -2.6655 -2.4106 -2.2273 -1.6927 -0.9241 -0.6753 -0.2969 0.0677 0.5932 1.1423 1.6549 1.8525 2.3154 3.2288 3.3986 3.8531 4.0337 4.2092 4.7411 4.8838 5.2025 5.4230 5.6527 5.6957 5.8149 5.9398 6.1203 6.4952 6.7110 6.8203 6.9105 7.1838 7.3452 7.4531 7.6090 7.8777 8.0529 8.1593 8.3731 8.5468 8.6560 8.7783 8.9855 9.1251 9.3980 9.5565 9.7748 9.9556 10.1610 10.2990 10.4721 10.6153 10.7331 10.8846 11.1849 11.2685 11.4608 11.5614 11.7050 11.7902 11.9186 12.0570 12.2760 12.3247 12.5985 12.6243 12.8431 13.0051 13.1942 13.4057 13.5211 13.7043 13.7718 13.8773 14.0687 14.1213 14.3284 14.4389 14.5806 14.7890 14.9300 15.1254 15.2037 15.2653 15.3706 15.4894 15.6779 15.8711 16.1903 16.3051 16.3763 16.5384 16.7040 16.7932 16.9527 17.2088 17.2376 17.3483 17.5457 17.6078 17.7503 17.8887 18.0665 18.1511 18.3073 18.4292 18.6791 18.7061 18.8398 18.9555 19.1132 19.1589 19.3043 19.3685 19.5131 19.6023 19.7136 19.9607 20.1119 20.2779 20.3721 20.4538 20.5804 20.7129 20.8258 20.9207 21.0766 21.2114 21.2638 21.3916 21.5106 21.6288 21.7530 21.8821 21.9764 -16.4732 -9.4381 -8.6368 -8.2880 -7.2663 -7.1769 -6.6159 -6.4676 -6.2156 -6.1030 -5.9943 -5.8427 -5.7666 -5.7186 -5.6808 -5.5703 -5.5350 -5.5062 -5.4961 -5.4369 -5.3660 -5.3367 -5.2638 -5.2260 -5.1378 -5.1027 -5.0628 -5.0358 -5.0067 -4.9660 -4.9146 -4.8762 -4.8406 -4.8159 -4.7528 -4.7328 -4.6896 -4.6436 -4.5876 -4.5357 -4.5205 -4.4958 -4.4645 -4.4437 -4.4090 -4.3735 -4.3529 -4.3279 -4.3104 -4.2740 -4.2536 -4.2374 -4.1692 -4.1608 -4.1271 -4.1048 -4.0534 -4.0329 -4.0151 -4.0067 -3.9730 -3.9138 -3.8685 -3.8539 -3.8263 -3.7869 -3.7668 -3.7457 -3.7071 -3.6728 -3.6466 -3.6313 -3.6095 -3.5821 -3.5304 -3.5036 -3.4316 -3.4078 -3.3905 -3.3771 -3.3494 -3.3236 -3.3002 -3.2512 -3.2460 -3.2397 -3.2001 -3.1028 -2.8703 -2.6697 -2.5092 -2.0599 -1.8365 -1.0965 -0.5159 -0.2474 0.0285 0.6174 1.2352 1.5788 1.8825 2.5713 2.9975 3.5369 3.8633 4.0222 4.2201 4.7450 4.9009 5.2698 5.3922 5.5777 5.6902 5.7610 5.9075 6.1549 6.4172 6.6945 6.8014 7.0046 7.1331 7.2096 7.5171 7.6305 7.8440 8.0467 8.1353 8.3393 8.5473 8.7156 8.7757 8.9613 9.1316 9.4169 9.5838 9.7243 9.8824 10.1737 10.3439 10.4306 10.5510 10.8372 10.9339 11.1098 11.2802 11.4366 11.5746 11.6995 11.7674 11.9918 12.0622 12.2603 12.3512 12.5621 12.7134 12.9088 13.0468 13.2086 13.3192 13.4990 13.6120 13.8928 13.9138 14.0989 14.1665 14.3098 14.5112 14.5464 14.7308 14.9249 15.0819 15.1541 15.2654 15.3525 15.5241 15.6729 15.8829 16.0710 16.2768 16.3608 16.5604 16.6491 16.8511 16.9530 17.1228 17.2305 17.3733 17.5523 17.6411 17.7220 17.8069 18.0139 18.1669 18.3925 18.4844 18.6239 18.7180 18.8992 18.9837 19.1412 19.1697 19.2527 19.4071 19.5327 19.6209 19.7303 19.9626 20.0929 20.1812 20.3740 20.4858 20.5781 20.7036 20.7866 20.9482 21.0729 21.1888 21.2831 21.4367 21.5142 21.6595 21.7742 21.8932 21.9167 -16.4654 -9.1425 -8.1929 -8.1344 -7.4283 -7.2911 -7.0117 -6.4991 -6.4034 -6.1606 -5.7691 -5.6440 -5.6019 -5.5524 -5.5303 -5.4985 -5.4692 -5.4153 -5.3639 -5.3470 -5.3200 -5.2762 -5.2277 -5.2061 -5.1782 -5.1418 -5.1293 -5.1036 -5.0733 -5.0219 -5.0007 -4.9786 -4.9358 -4.9022 -4.8388 -4.8112 -4.7616 -4.7354 -4.6673 -4.6409 -4.5807 -4.5562 -4.5425 -4.5194 -4.5123 -4.4881 -4.4447 -4.4156 -4.3409 -4.3219 -4.2816 -4.2321 -4.2290 -4.1994 -4.1760 -4.0964 -4.0662 -4.0516 -4.0246 -3.9967 -3.9737 -3.9304 -3.8908 -3.8767 -3.8588 -3.8377 -3.7624 -3.7373 -3.7093 -3.6967 -3.6690 -3.6452 -3.6038 -3.5980 -3.5709 -3.5198 -3.5032 -3.4130 -3.3939 -3.3831 -3.3703 -3.3581 -3.3415 -3.3282 -3.3106 -3.2709 -3.2296 -3.1871 -3.0646 -2.9118 -2.5441 -2.1806 -1.8315 -0.9272 -0.5693 0.2267 0.9395 1.1653 1.4911 1.7150 2.1593 2.5090 2.7780 3.3267 3.5955 4.0590 4.2149 4.4394 4.7835 4.9877 5.2523 5.4252 5.8736 6.0453 6.1558 6.3693 6.6494 6.8050 6.9591 7.2222 7.5393 7.6082 7.8066 7.9242 8.1953 8.2841 8.4673 8.6920 8.8272 8.9573 9.1744 9.2466 9.4339 9.5545 9.7160 9.8298 9.9959 10.0594 10.2908 10.4644 10.5564 10.7250 10.8063 11.0535 11.1197 11.2965 11.4483 11.4640 11.6368 11.6972 11.8915 11.9832 12.2877 12.3104 12.4431 12.5763 12.7450 12.8649 12.9385 13.1737 13.2221 13.3840 13.5511 13.6301 13.7175 13.9690 14.0854 14.2399 14.5427 14.6159 14.7164 14.8266 14.9761 15.2637 15.3346 15.5339 15.6886 15.9860 16.0297 16.1446 16.3233 16.4308 16.6040 16.7512 16.9408 17.1519 17.2753 17.4306 17.5460 17.7576 17.8901 18.0241 18.1810 18.2617 18.5024 18.6708 18.8745 18.9677 19.1503 19.4388 19.5359 19.6370 19.7931 19.9239 20.0739 20.1583 20.2687 20.3466 20.4725 20.5912 20.7510 20.8465 21.0009 21.1773 21.2970 21.3994 21.4581 21.4971 21.6578 21.8682 21.9316 22.0331 22.1632 22.2890 -16.4669 -8.8577 -8.6515 -8.0285 -7.4554 -7.2856 -6.8232 -6.6790 -6.3130 -6.1296 -5.8110 -5.6418 -5.6052 -5.5541 -5.5452 -5.4911 -5.4363 -5.4210 -5.4067 -5.3539 -5.3109 -5.2902 -5.2327 -5.2091 -5.1824 -5.1556 -5.1240 -5.1087 -5.0572 -5.0219 -5.0108 -4.9729 -4.9420 -4.8964 -4.8516 -4.8079 -4.7317 -4.7171 -4.6581 -4.6421 -4.5830 -4.5641 -4.5396 -4.5186 -4.5096 -4.4999 -4.4320 -4.3864 -4.3560 -4.3215 -4.2673 -4.2301 -4.2255 -4.1950 -4.1800 -4.1146 -4.0789 -4.0468 -4.0186 -4.0026 -3.9599 -3.9195 -3.8870 -3.8772 -3.8529 -3.8400 -3.7603 -3.7269 -3.7145 -3.6836 -3.6674 -3.6420 -3.6336 -3.6007 -3.5777 -3.5370 -3.5038 -3.4140 -3.3941 -3.3857 -3.3775 -3.3537 -3.3464 -3.3352 -3.3129 -3.2675 -3.2307 -3.1850 -3.0858 -2.8866 -2.5237 -2.2987 -1.6075 -1.2633 -0.4624 0.4641 0.6760 1.1649 1.5410 1.9361 2.1768 2.4505 2.8957 3.2929 3.5783 3.9892 4.3113 4.4698 4.7705 4.8891 5.3142 5.3958 5.8440 6.0650 6.1833 6.3742 6.5964 6.7027 7.0726 7.2887 7.4628 7.5488 7.7512 7.9142 8.1337 8.2166 8.3872 8.7531 8.8536 8.9886 9.1868 9.2920 9.4515 9.5778 9.6656 9.8506 9.9056 10.0572 10.2553 10.4043 10.5978 10.7578 10.8836 10.9844 11.1588 11.2458 11.2992 11.4752 11.6621 11.8539 11.9478 12.0893 12.2284 12.3293 12.4062 12.6152 12.7251 12.8162 12.9390 13.1639 13.2818 13.3732 13.5091 13.6846 13.7846 13.9829 14.1052 14.2766 14.4216 14.6281 14.6916 14.8343 14.9762 15.2230 15.4306 15.5300 15.6880 15.9539 16.0757 16.1412 16.2965 16.4501 16.6002 16.6571 16.9331 17.0857 17.1862 17.4530 17.5219 17.7884 17.8992 18.0233 18.1501 18.4093 18.4502 18.7626 18.8704 18.9298 19.1743 19.3887 19.4761 19.6188 19.8030 19.8877 20.0497 20.2070 20.2776 20.3673 20.4837 20.6350 20.7717 20.8380 21.0055 21.2012 21.3225 21.3911 21.4077 21.4990 21.6350 21.8644 21.8849 22.0678 22.2219 22.2911 -16.4649 -9.1352 -8.2027 -8.1362 -7.4274 -7.2911 -7.0048 -6.5044 -6.3928 -6.1434 -5.7664 -5.6383 -5.6164 -5.5578 -5.5245 -5.4747 -5.4374 -5.3966 -5.3730 -5.3597 -5.3240 -5.2900 -5.2308 -5.2071 -5.1986 -5.1790 -5.1121 -5.0901 -5.0425 -5.0240 -4.9956 -4.9848 -4.9492 -4.8905 -4.8400 -4.8238 -4.7923 -4.7149 -4.6776 -4.6375 -4.5873 -4.5642 -4.5585 -4.5203 -4.5186 -4.4989 -4.4694 -4.4250 -4.3240 -4.3093 -4.2699 -4.2393 -4.2295 -4.2217 -4.1546 -4.1134 -4.0813 -4.0462 -4.0029 -3.9808 -3.9669 -3.9451 -3.9082 -3.8742 -3.8617 -3.8506 -3.7741 -3.7401 -3.7090 -3.6909 -3.6712 -3.6373 -3.6099 -3.5830 -3.5781 -3.5310 -3.5010 -3.4152 -3.4014 -3.3914 -3.3699 -3.3520 -3.3446 -3.3224 -3.3144 -3.2571 -3.2404 -3.1762 -3.0844 -2.8958 -2.4808 -2.2387 -1.7624 -0.8668 -0.6087 0.2494 1.0171 1.2213 1.3494 1.7242 2.1739 2.4856 2.7165 3.3448 3.5765 4.0484 4.1542 4.5106 4.7698 5.0155 5.2475 5.4686 5.8823 6.0189 6.1042 6.3091 6.6673 6.8570 7.0116 7.2500 7.5301 7.6150 7.7632 7.7974 8.1558 8.3333 8.4800 8.6755 8.7986 9.0108 9.1567 9.3651 9.4288 9.5539 9.6525 9.8341 9.9210 10.0633 10.3031 10.3917 10.5742 10.7603 10.8067 11.0487 11.1862 11.2981 11.4367 11.5171 11.6423 11.7213 11.9305 12.1023 12.2555 12.3417 12.4401 12.5734 12.7502 12.8111 12.9754 13.1129 13.2511 13.3361 13.5053 13.6606 13.7880 13.9447 14.0704 14.2963 14.4456 14.7126 14.7539 14.8263 15.1384 15.2250 15.3997 15.5024 15.6400 15.7376 15.9567 16.0976 16.2755 16.4349 16.6112 16.8014 16.9708 17.1271 17.2488 17.4436 17.5460 17.6667 17.8969 18.0423 18.1634 18.3542 18.4486 18.6079 18.9174 19.0713 19.2055 19.3329 19.3927 19.6632 19.7709 19.9432 20.0449 20.1682 20.3217 20.4615 20.5860 20.7658 20.8305 20.9105 21.1031 21.2470 21.3250 21.3741 21.4677 21.4837 21.5791 21.7475 21.8368 22.0799 22.1593 22.1976 -16.4713 -9.2360 -8.5113 -8.3784 -7.6426 -7.1148 -6.6647 -6.2889 -6.0220 -5.9802 -5.9361 -5.8302 -5.8023 -5.7479 -5.6285 -5.5915 -5.5779 -5.5246 -5.4654 -5.4040 -5.3641 -5.3328 -5.2587 -5.1916 -5.1525 -5.1077 -5.0702 -5.0527 -5.0224 -4.9317 -4.9139 -4.8965 -4.8636 -4.8209 -4.7752 -4.7546 -4.7217 -4.6623 -4.6226 -4.6043 -4.5407 -4.4859 -4.4659 -4.4483 -4.4097 -4.3560 -4.3165 -4.3018 -4.2922 -4.2731 -4.2416 -4.2267 -4.2151 -4.1837 -4.1432 -4.1192 -4.0971 -4.0808 -4.0551 -4.0264 -3.9987 -3.9438 -3.9116 -3.8717 -3.8533 -3.8273 -3.8104 -3.7888 -3.7681 -3.7107 -3.6941 -3.6898 -3.6734 -3.6267 -3.5745 -3.5383 -3.5226 -3.4886 -3.4739 -3.4139 -3.3215 -3.3008 -3.2948 -3.2624 -3.2182 -3.1967 -3.1815 -3.1283 -2.7839 -2.6070 -2.0497 -1.8312 -1.6588 -1.4238 -0.9375 -0.5714 -0.0125 0.3516 1.0324 1.5688 2.4228 2.8981 3.6396 3.9043 4.1326 4.3711 4.4871 4.6788 4.9157 5.2078 5.5814 5.6454 5.7582 5.9494 6.0669 6.1500 6.3671 6.5872 6.7650 7.0438 7.1071 7.2082 7.5358 7.7182 7.8500 7.9783 8.1379 8.2445 8.3989 8.6059 8.7377 8.8738 9.0953 9.1688 9.3636 9.5247 9.7271 10.0043 10.1097 10.2894 10.3400 10.5237 10.5832 10.8515 10.9420 11.2889 11.4519 11.6038 11.7002 11.8469 11.9521 12.0943 12.3422 12.4768 12.6874 12.8090 13.0117 13.3983 13.6102 13.6873 13.7690 13.9200 14.2403 14.2887 14.3834 14.5315 14.5889 15.0838 15.1148 15.2014 15.3455 15.4641 15.5681 15.6532 15.9473 16.0504 16.1823 16.2708 16.3567 16.5442 16.6536 16.7535 16.9588 17.0150 17.1549 17.2609 17.3424 17.4804 17.5828 17.7482 17.9064 17.9742 18.0600 18.1800 18.2757 18.4238 18.5508 18.5875 18.7937 18.8337 18.9065 19.1171 19.1836 19.2867 19.5003 19.5494 19.7286 19.7933 19.8682 19.9390 20.1143 20.1752 20.3525 20.3912 20.5611 20.7760 20.8811 20.9793 21.0166 21.1510 21.2052 21.3039 21.5441 21.6347 -16.4686 -8.9526 -8.6502 -7.9948 -7.9204 -6.9142 -6.7704 -6.5767 -6.2814 -6.0309 -5.8258 -5.6806 -5.6582 -5.6138 -5.6008 -5.5629 -5.5097 -5.4770 -5.4567 -5.3498 -5.3162 -5.2947 -5.2302 -5.2106 -5.1613 -5.1378 -5.1086 -5.0958 -5.0484 -4.9942 -4.9595 -4.9305 -4.9086 -4.8548 -4.8090 -4.7649 -4.7186 -4.6964 -4.6667 -4.6265 -4.6044 -4.5098 -4.4922 -4.4734 -4.4572 -4.4347 -4.4079 -4.3611 -4.3128 -4.2960 -4.2702 -4.2513 -4.2354 -4.2104 -4.1810 -4.1047 -4.0742 -4.0433 -4.0253 -4.0110 -3.9922 -3.9343 -3.9006 -3.8900 -3.8625 -3.8545 -3.8289 -3.7845 -3.7391 -3.7326 -3.6892 -3.6774 -3.6253 -3.6097 -3.5775 -3.5454 -3.5129 -3.4993 -3.4512 -3.3909 -3.3699 -3.3405 -3.3256 -3.2911 -3.2460 -3.2423 -3.2165 -3.1390 -2.8462 -2.6629 -2.5538 -2.1068 -1.4757 -1.3332 -0.5758 -0.2780 0.3560 0.7776 1.0322 1.7100 2.3355 3.3038 3.3973 3.6455 3.7038 4.2817 4.4764 4.5688 4.7525 4.9640 5.2145 5.7547 5.8481 6.1182 6.3441 6.4484 6.5481 6.6734 6.8401 6.8934 7.2860 7.3347 7.6196 7.7393 8.0893 8.2191 8.3926 8.4977 8.6647 8.7483 8.8836 8.9835 9.1122 9.2601 9.3679 9.5851 9.7391 9.8474 9.9955 10.3277 10.5722 10.6646 10.8267 10.9204 11.1700 11.2687 11.3788 11.5231 11.6334 11.7744 11.9003 12.2905 12.5215 12.5793 12.6600 12.8126 12.8976 13.0104 13.1789 13.2950 13.4283 13.6634 13.8720 13.9610 14.0112 14.1266 14.3077 14.5794 14.7072 14.7923 14.8909 15.0426 15.2952 15.4399 15.6261 15.7405 16.0353 16.1344 16.2105 16.3678 16.4394 16.6200 16.8161 16.9065 16.9901 17.1802 17.4056 17.5551 17.6532 17.7783 17.9611 18.0277 18.2010 18.2812 18.4214 18.7290 18.8238 18.8821 19.1369 19.2096 19.3057 19.4734 19.5432 19.6662 19.7108 19.7924 19.8398 19.9450 20.0773 20.1960 20.2713 20.4025 20.4936 20.5688 20.7582 20.8764 20.9724 21.0833 21.3544 21.4500 21.6347 21.7630 21.8772 21.9548</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00148 0.77095 0.10911 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02730 0.81347 0.25504 -0.02008 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03472 0.85679 0.32155 -0.02116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00119 1.02504 0.56818 -0.03542 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00012 0.93058 0.77882 -0.01479 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00235 1.00005 0.43050 -0.02429 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01163 1.01443 0.62979 -0.03540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03459 0.85381 0.37031 0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02470 0.49404 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00032 0.24038 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00275 0.51584 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01989 1.03112 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00368 0.10357 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00191 0.04712 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00237 0.22376 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00108 0.69290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02983 0.66707 -0.00467 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00165 0.77837 -0.02471 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 0.83652 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00295 1.03477 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00018 1.03409 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.51340 -0.01834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.98757 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00359 1.03405 0.72139 -0.01183 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00110 0.06161 -0.03327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="79"
                          units="nonsi2:ev.angstrom-1">0.027218 -0.013954 0.054880 0.014887 -0.005298 0.103260 -0.015003 0.012722 0.036790 -0.016092 0.015416 0.037905 0.005424 -0.055767 -0.089074 0.044470 0.013308 -0.087334 -0.018488 -0.003073 0.063142 -0.037114 0.011195 -0.035850 0.085436 -0.028748 -0.205836 0.077102 -0.045184 -0.221252 -0.039213 0.046580 -0.244323 -0.080752 0.051161 -0.025926 -0.179194 0.106325 -0.045742 1.041306 -0.553648 -0.788115 0.487130 0.533252 0.216609 -0.122543 -0.523221 0.117891 0.568041 -0.391016 1.005726 -0.448683 0.086406 -0.119211 -1.393934 0.743545 0.226461 0.027637 -0.014079 0.055660 0.016061 -0.005952 0.103679 -0.015140 0.013114 0.037603 -0.016384 0.015344 0.038665 0.008249 -0.054860 -0.095745 0.045391 0.011310 -0.094127 -0.019321 -0.002269 0.058030 -0.037122 0.011649 -0.040081 0.076324 -0.021105 -0.194126 0.066800 -0.042251 -0.210133 -0.030207 0.039971 -0.211889 -0.063794 0.043544 -0.040065 -0.147238 0.090096 -0.039102 0.804401 -0.426125 -0.554807 0.444861 0.446660 0.212812 -0.071374 -0.444838 0.121264 0.553456 -0.367087 0.820757 -0.430896 0.071801 -0.104261 -1.211702 0.635077 0.135866 0.027953 -0.014683 0.055887 0.018514 -0.008142 0.102795 -0.016117 0.013873 0.037929 -0.017839 0.014639 0.038860 0.016014 -0.052521 -0.118153 0.047452 0.004955 -0.116860 -0.022640 -0.000212 0.040134 -0.037799 0.012671 -0.055465 0.050994 -0.000860 -0.169964 0.030861 -0.029572 -0.180889 -0.002799 0.022255 -0.117694 -0.005433 0.016767 -0.091862 -0.054426 0.041571 -0.020934 0.202407 -0.097322 0.027660 0.327502 0.184498 0.192553 0.077446 -0.202910 0.122646 0.525379 -0.317646 0.369187 -0.373214 0.026135 -0.053119 -0.794254 0.386505 -0.062711 0.027450 -0.014349 0.057150 0.021736 -0.010896 0.102254 -0.017775 0.015968 0.039766 -0.020458 0.013950 0.040310 0.031235 -0.046737 -0.163158 0.051370 -0.006553 -0.162546 -0.030355 0.005216 0.003639 -0.039035 0.015665 -0.087561 -0.004833 0.042934 -0.109841 -0.040359 -0.009277 -0.117857 0.047608 -0.011436 0.053981 0.138565 -0.047326 -0.246106 0.129365 -0.056583 0.012909 -0.643973 0.355039 0.806526 0.077054 -0.353134 0.139103 0.377537 0.285560 0.124967 0.473634 -0.232695 -0.342030 -0.235098 -0.069464 0.088995 -0.343670 0.124119 -0.240503 0.027423 -0.014420 0.057077 0.020758 -0.010131 0.102637 -0.017639 0.015545 0.039558 -0.020065 0.014239 0.040164 0.026800 -0.048286 -0.150322 0.050022 -0.003330 -0.149544 -0.028362 0.003745 0.014131 -0.039019 0.014953 -0.078163 0.012019 0.031032 -0.127716 -0.020926 -0.014698 -0.136875 0.033945 -0.001033 0.008693 0.094171 -0.027937 -0.197152 0.077751 -0.029628 0.004184 -0.441549 0.246661 0.632237 0.149217 -0.199584 0.156543 0.293489 0.148566 0.125077 0.489640 -0.256618 -0.173972 -0.276760 -0.042519 0.044714 -0.430916 0.173443 -0.211273 0.027278 -0.013908 0.058136 0.020683 -0.010367 0.102415 -0.017511 0.015743 0.040248 -0.019809 0.013980 0.040804 0.028243 -0.050236 -0.162800 0.053430 -0.001680 -0.161369 -0.026074 0.003461 -0.005604 -0.040193 0.016710 -0.089346 0.009862 0.013959 -0.085528 -0.008151 -0.009355 -0.091857 0.036531 -0.001570 0.024994 0.067664 -0.018162 -0.116473 0.075876 -0.019638 0.009983 -0.382857 0.214166 0.566834 0.094492 -0.123346 0.104499 0.200796 0.130888 0.074925 0.491978 -0.255219 -0.183197 -0.223837 -0.054336 0.046509 -0.388401 0.148910 -0.173172 0.026304 -0.012078 0.059444 0.020482 -0.009924 0.101524 -0.017743 0.016577 0.040524 -0.019534 0.014562 0.040905 0.032119 -0.055807 -0.202874 0.063801 0.004373 -0.199261 -0.019795 0.003336 -0.068544 -0.044468 0.022897 -0.124823 0.001400 -0.031588 0.033238 0.027032 0.013593 0.039250 0.044732 -0.003900 0.073541 0.001300 0.008236 0.097248 0.073504 0.005462 0.020854 -0.212038 0.122678 0.402257 -0.077361 0.105511 -0.076869 -0.095928 0.058765 -0.094451 0.489640 -0.265405 -0.202586 -0.058604 -0.075009 0.066264 -0.234843 0.077720 -0.005641 0.023865 -0.009633 0.062346 0.019177 -0.010157 0.099329 -0.018113 0.017014 0.041968 -0.019515 0.013841 0.042183 0.039873 -0.070115 -0.286335 0.086352 0.016758 -0.278287 -0.007443 0.001476 -0.204061 -0.053864 0.034419 -0.198669 -0.013472 -0.108747 0.261761 0.080604 0.051164 0.283422 0.058306 -0.009180 0.159801 -0.107974 0.045266 0.437525 0.090232 0.039619 0.013759 0.102261 -0.036626 0.084385 -0.403168 0.549270 -0.495752 -0.774075 -0.244538 -0.542092 0.416107 -0.244870 -0.201498 0.315319 -0.045637 0.180740 0.165529 0.010674 0.539477 0.025658 -0.011198 0.060613 0.020457 -0.010260 0.100318 -0.017672 0.016512 0.040625 -0.019137 0.014325 0.041057 0.036366 -0.062866 -0.244247 0.075208 0.010141 -0.238372 -0.013215 0.002253 -0.135063 -0.048606 0.028378 -0.161797 -0.003822 -0.072742 0.149154 0.056254 0.030628 0.162765 0.051514 -0.006881 0.119191 -0.056535 0.030263 0.281862 0.079494 0.025351 0.020972 -0.045958 0.040947 0.246995 -0.242379 0.334953 -0.277612 -0.425110 -0.064902 -0.303156 0.452584 -0.254554 -0.210484 0.121085 -0.073653 0.110645 -0.046183 0.023305 0.236531 0.024860 -0.010380 0.061506 0.019792 -0.010251 0.098812 -0.018623 0.017185 0.042996 -0.019987 0.014243 0.043315 0.040745 -0.060918 -0.228875 0.076558 0.006112 -0.222671 -0.017270 0.003226 -0.119414 -0.049644 0.028628 -0.155924 0.001477 -0.062364 0.164448 0.051008 0.023980 0.170810 0.039475 -0.002436 0.069629 -0.065933 0.039198 0.236413 0.007888 0.053470 0.031555 -0.090223 0.077263 0.086888 -0.235770 0.198632 -0.219906 -0.320062 -0.045733 -0.220423 0.432870 -0.256017 -0.098166 0.171847 -0.060314 0.073494 -0.049008 0.046474 0.185512 0.025041 -0.010214 0.060159 0.020154 -0.011919 0.092583 -0.018856 0.016417 0.045945 -0.019618 0.012763 0.045749 0.054868 -0.057036 -0.187375 0.082091 -0.007063 -0.179555 -0.025843 0.003701 -0.078455 -0.049093 0.026756 -0.141452 0.021065 -0.021617 0.207704 0.028230 0.001359 0.194203 0.012246 0.007832 -0.077654 -0.099038 0.060949 0.049194 -0.204523 0.133124 0.051806 -0.276513 0.229574 -0.497178 -0.216771 -0.222570 -0.026917 0.007119 0.033648 0.051363 0.363478 -0.251850 0.389959 0.325656 -0.035808 -0.044179 -0.029693 0.091955 0.044100 0.025118 -0.009257 0.058627 0.020052 -0.010970 0.090842 -0.019153 0.017570 0.045598 -0.019846 0.013868 0.045159 0.049276 -0.045655 -0.162978 0.070160 -0.006262 -0.153861 -0.026362 0.001375 -0.023775 -0.035716 0.019683 -0.110453 0.015476 0.031783 0.129018 -0.013697 -0.004962 0.112410 -0.015686 0.005892 -0.097033 -0.056957 0.034803 -0.030198 -0.188140 0.096862 0.045466 -0.203848 0.149604 -0.207839 -0.133878 -0.129713 0.094133 -0.001304 0.033609 0.153618 0.292497 -0.192659 0.048646 0.245009 -0.031586 -0.102131 -0.003003 0.026015 0.064748 0.025237 -0.009583 0.057937 0.020248 -0.011544 0.089759 -0.019453 0.017702 0.046904 -0.020152 0.013566 0.046114 0.041581 -0.030997 -0.126240 0.053424 -0.007147 -0.114912 -0.026669 -0.003655 0.052246 -0.016828 0.007666 -0.065723 0.005438 0.116421 0.010779 -0.073421 -0.015659 -0.008516 -0.054718 0.001112 -0.129794 0.002879 -0.002688 -0.146739 -0.151250 0.031006 0.029808 -0.070453 0.019364 0.181504 -0.027171 -0.002088 0.256526 -0.013134 0.037909 0.304900 0.164949 -0.077799 -0.407387 0.129433 -0.014649 -0.161531 0.030061 -0.068936 0.084363 0.025215 -0.010124 0.056778 0.020303 -0.011719 0.089919 -0.018953 0.017135 0.045996 -0.019827 0.013205 0.044999 0.029966 -0.019791 -0.127273 0.036598 -0.002941 -0.116700 -0.021795 -0.006163 0.064375 0.000522 -0.000370 -0.049326 -0.034428 0.094377 -0.024737 -0.072245 0.019261 -0.028043 -0.048514 -0.007849 -0.022902 0.015487 -0.015239 -0.055402 0.023530 -0.056148 -0.076208 0.000176 -0.028425 0.087637 -0.065546 0.085411 0.181750 -0.092715 0.067163 0.193513 0.142101 -0.065019 -0.338558 0.025548 0.009654 -0.063971 0.054576 -0.082418 0.138153 0.024920 -0.010387 0.053398 0.020310 -0.011601 0.087984 -0.018500 0.016873 0.043205 -0.019623 0.013085 0.042019 0.015287 -0.004610 -0.132037 0.014820 0.002479 -0.122888 -0.015704 -0.009003 0.077812 0.022596 -0.010585 -0.032410 -0.089186 0.063111 -0.073805 -0.072488 0.065968 -0.059997 -0.037520 -0.011457 0.111832 0.034114 -0.038137 0.053945 0.290624 -0.190364 -0.239371 0.096667 -0.097698 -0.000015 -0.104140 0.203753 0.081635 -0.205770 0.101497 0.059877 0.105358 -0.047104 -0.246100 -0.152143 0.065298 0.086063 0.090379 -0.101118 0.208854 0.024188 -0.009673 0.052246 0.019463 -0.010272 0.086628 -0.018247 0.016930 0.042166 -0.019339 0.013935 0.041059 0.007612 0.000156 -0.115413 0.003786 0.003364 -0.109187 -0.016647 -0.004283 0.072609 0.023196 -0.007801 -0.024608 -0.097029 -0.001659 -0.069759 -0.033684 0.084875 -0.041710 -0.011571 -0.001869 0.113746 -0.008120 -0.005577 0.081764 0.060911 -0.042350 -0.181909 -0.047515 -0.002608 -0.183725 0.003580 0.015227 0.094244 -0.037660 0.048021 0.043393 0.068717 -0.047960 -0.008802 -0.031966 0.001359 -0.005097 0.110322 -0.049817 0.112357 0.023453 -0.009603 0.051664 0.018761 -0.009960 0.086023 -0.018365 0.016676 0.041869 -0.019525 0.013936 0.040812 0.003710 0.002034 -0.107522 -0.001694 0.003496 -0.102741 -0.017363 -0.002366 0.070053 0.023246 -0.006823 -0.020877 -0.105163 -0.030847 -0.070200 -0.017964 0.092890 -0.033822 0.002489 0.001862 0.114615 -0.028726 0.009381 0.094735 -0.047192 0.029325 -0.152411 -0.123075 0.043319 -0.266746 0.058527 -0.073702 0.096497 0.053417 0.019325 0.035192 0.048487 -0.039323 0.106835 0.027677 -0.030816 -0.051621 0.119302 -0.028803 0.067645 0.022755 -0.008771 0.051248 0.017814 -0.009078 0.084272 -0.018610 0.017044 0.040916 -0.019630 0.014336 0.040479 0.004521 -0.003126 -0.077837 0.002110 0.001248 -0.074454 -0.025855 0.005981 0.072650 0.006304 0.003011 -0.031354 -0.050465 -0.003686 -0.070657 -0.019824 0.033200 -0.049529 -0.017685 0.020535 0.040931 -0.039143 0.021316 0.074272 -0.103615 0.062387 -0.095374 -0.011997 -0.024511 -0.095935 0.036538 -0.043562 0.096372 0.048107 -0.010217 0.057152 -0.018237 0.008989 -0.032960 0.075319 -0.042016 -0.066541 0.111595 -0.043080 0.036348 0.023009 -0.008684 0.051042 0.018073 -0.009198 0.082045 -0.017892 0.016691 0.040796 -0.018932 0.013736 0.041209 0.006378 -0.010206 -0.040818 0.007570 -0.002448 -0.039310 -0.034899 0.015558 0.074856 -0.014037 0.014421 -0.048705 0.019889 0.031823 -0.073013 -0.030077 -0.052171 -0.079224 -0.036954 0.048858 -0.057533 -0.054667 0.033907 0.052601 -0.181841 0.116707 -0.016202 0.135406 -0.104457 0.082151 0.013916 -0.008744 0.098424 0.036262 -0.051816 0.093657 -0.114016 0.075448 -0.166340 0.141442 -0.058441 -0.090825 0.101371 -0.060982 -0.004812 0.022780 -0.008052 0.048119 0.017206 -0.008693 0.080167 -0.017714 0.016250 0.039947 -0.018299 0.013759 0.041193 0.014585 -0.010151 -0.026889 0.012685 -0.011084 -0.025627 -0.051629 0.028599 0.060725 -0.030076 0.023393 -0.077036 0.027769 0.032659 -0.038569 -0.035366 -0.056263 -0.061880 -0.034775 0.035885 -0.064282 -0.040878 0.031507 0.031590 -0.014611 0.009197 -0.046849 0.138313 -0.071590 0.058518 -0.055268 -0.042460 0.035432 0.027911 0.022931 0.056346 -0.118854 0.078540 -0.087439 0.072431 -0.019026 0.009631 0.083790 -0.065402 -0.033098 0.023034 -0.007541 0.047606 0.017177 -0.008227 0.080176 -0.017229 0.016261 0.040207 -0.017598 0.013992 0.041762 0.018041 -0.009928 -0.020993 0.015036 -0.014083 -0.019832 -0.057549 0.033925 0.055054 -0.036052 0.027135 -0.088254 0.033701 0.031891 -0.023883 -0.037233 -0.058250 -0.056895 -0.033832 0.032309 -0.066138 -0.034615 0.028227 0.023442 0.050027 -0.033470 -0.058881 0.137398 -0.059379 0.046488 -0.082426 -0.054828 0.010801 0.026986 0.051606 0.044098 -0.123187 0.077831 -0.063296 0.041789 -0.001340 0.052411 0.076533 -0.066131 -0.043875 0.023883 -0.007720 0.047594 0.017292 -0.007737 0.082432 -0.016426 0.015474 0.041537 -0.016303 0.014442 0.043019 0.025174 -0.005194 -0.029870 0.015559 -0.019434 -0.028148 -0.067308 0.037550 0.042798 -0.034490 0.028344 -0.095169 -0.018656 -0.001890 -0.009609 -0.026060 0.003130 -0.023384 0.007222 0.004024 -0.052560 -0.021848 0.013822 0.024060 -0.019273 0.003073 -0.015916 0.050767 -0.011146 -0.045229 0.022944 -0.020141 0.001208 0.033263 -0.033110 0.006898 -0.086043 0.047520 0.017377 0.031706 -0.006629 0.010345 0.078596 -0.054377 -0.017386 0.024188 -0.007719 0.046828 0.017196 -0.007369 0.083080 -0.016107 0.015090 0.041618 -0.015734 0.014752 0.042995 0.028721 -0.002623 -0.035253 0.015674 -0.022128 -0.033235 -0.072501 0.039472 0.035554 -0.033892 0.029068 -0.099326 -0.044601 -0.017750 -0.004264 -0.019867 0.033901 -0.005678 0.028911 -0.012387 -0.045613 -0.014183 0.006006 0.023721 -0.053912 0.022522 0.008225 0.003489 0.016448 -0.095591 0.075309 -0.001829 -0.003730 0.037022 -0.077100 -0.014215 -0.065859 0.028391 0.071044 0.026554 -0.008979 -0.011736 0.079594 -0.047765 -0.004424 0.024516 -0.008196 0.046253 0.017302 -0.007504 0.084049 -0.015978 0.014621 0.041060 -0.015562 0.014734 0.042462 0.032268 0.004281 -0.041654 0.011846 -0.027104 -0.039498 -0.080236 0.040464 0.029792 -0.030454 0.028790 -0.120197 -0.034110 -0.010384 -0.002411 -0.009484 0.025454 0.006583 0.001771 -0.006842 0.009414 -0.003218 -0.004874 0.001284 0.026900 -0.016373 -0.017121 -0.008377 0.011407 -0.075985 0.047339 -0.006731 -0.001992 0.025528 -0.032420 -0.017042 -0.033944 0.006697 0.049782 -0.017148 0.003863 0.021214 0.061040 -0.029883 -0.015995 0.024649 -0.009043 0.045978 0.017250 -0.008041 0.084984 -0.015917 0.013689 0.040770 -0.015423 0.014277 0.042178 0.034965 0.009501 -0.046826 0.008513 -0.031704 -0.044566 -0.086355 0.040613 0.025109 -0.027587 0.027985 -0.137126 -0.026977 -0.006655 -0.001309 -0.001311 0.018126 0.016205 -0.020067 -0.002081 0.053634 0.005192 -0.012917 -0.011676 0.092799 -0.044690 -0.034458 -0.015873 0.004281 -0.063907 0.025935 -0.013895 -0.002507 0.016792 0.005615 -0.022273 -0.010872 -0.002299 0.033186 -0.051625 0.013373 0.047897 0.045912 -0.016135 -0.025291 0.024820 -0.008690 0.046366 0.017463 -0.007824 0.085024 -0.015844 0.014202 0.040205 -0.015419 0.014550 0.041807 0.033614 0.008660 -0.042701 0.008396 -0.031112 -0.041035 -0.087708 0.041480 0.024271 -0.032905 0.029893 -0.143711 0.001196 0.008749 -0.002360 -0.002030 -0.004262 0.002886 -0.013889 -0.003746 0.018353 0.007892 -0.013198 -0.021294 -0.019347 0.009880 0.049297 0.022830 -0.024803 0.010282 0.032460 0.015199 0.014224 0.004481 -0.015617 -0.006677 -0.010085 -0.004027 -0.034162 0.015991 -0.018524 -0.015977 0.028083 -0.010810 -0.024797 0.024896 -0.008763 0.046256 0.017533 -0.007891 0.084941 -0.015736 0.014107 0.040150 -0.015311 0.014461 0.041741 0.033748 0.008599 -0.042814 0.008507 -0.031194 -0.041128 -0.087562 0.041382 0.024285 -0.032640 0.029759 -0.143546 0.000075 0.008344 -0.002389 -0.001829 -0.003773 0.003316 -0.013938 -0.003772 0.019343 0.007431 -0.012973 -0.021113 -0.015941 0.008879 0.047065 0.021696 -0.024037 0.008554 0.032175 0.014415 0.013787 0.004789 -0.014947 -0.007119 -0.010671 -0.003904 -0.032188 0.013996 -0.017618 -0.014128 0.028782 -0.011073 -0.025015 0.025267 -0.008468 0.046758 0.017812 -0.008112 0.085102 -0.015841 0.014546 0.040172 -0.015306 0.014547 0.042090 0.031351 0.005374 -0.040124 0.009320 -0.029220 -0.039031 -0.086089 0.041880 0.020839 -0.036750 0.030857 -0.141399 0.012186 0.004483 0.007361 0.002058 -0.011000 0.001554 -0.006236 -0.002190 0.004620 0.000854 -0.005120 -0.017869 -0.005193 -0.000128 0.033173 0.021754 -0.014717 0.003763 0.002068 -0.007198 0.001510 0.011202 0.006261 -0.004423 0.000651 -0.013671 -0.019393 0.016413 -0.011125 0.000759 0.014479 -0.006997 -0.025463 0.025503 -0.008492 0.047086 0.018008 -0.008437 0.085262 -0.015822 0.014601 0.040145 -0.015267 0.014336 0.042236 0.029043 0.002044 -0.037621 0.010091 -0.027625 -0.037000 -0.084692 0.042086 0.017542 -0.040615 0.031580 -0.139421 0.022480 0.001534 0.015831 0.006454 -0.018077 0.000204 0.000272 -0.000272 -0.011227 -0.004473 0.002091 -0.014648 0.004369 -0.009415 0.019184 0.020341 -0.005810 0.000573 -0.028482 -0.027044 -0.008196 0.016985 0.025621 -0.003040 0.015674 -0.020287 -0.005674 0.019006 -0.005163 0.014992 0.001123 -0.003271 -0.026227 0.025439 -0.008713 0.046716 0.017973 -0.008767 0.085306 -0.016027 0.014509 0.039785 -0.015557 0.014091 0.041856 0.026870 -0.000743 -0.041466 0.009604 -0.025454 -0.039584 -0.083851 0.040119 0.015832 -0.040069 0.031535 -0.131654 0.010109 -0.006258 0.010435 0.006010 -0.007829 0.002072 0.014576 -0.002521 -0.014015 0.002833 -0.000838 0.001866 0.001856 -0.002730 0.002943 0.018818 -0.003954 -0.008291 0.000508 0.016565 -0.014658 -0.005074 -0.022717 -0.014006 0.023129 -0.026216 0.004798 0.000267 0.006984 0.009552 0.002585 -0.007063 0.002513 0.025354 -0.008686 0.046597 0.017879 -0.008603 0.085316 -0.015974 0.014519 0.039787 -0.015548 0.014107 0.041790 0.026529 -0.001082 -0.042006 0.009514 -0.025040 -0.039923 -0.083748 0.039914 0.015697 -0.040002 0.031573 -0.130487 0.007915 -0.006974 0.009862 0.006298 -0.006417 0.001955 0.016172 -0.003087 -0.014372 0.004652 -0.000985 0.005244 0.000305 -0.000348 0.000073 0.019053 -0.004375 -0.009749 0.005379 0.022446 -0.015393 -0.007565 -0.030111 -0.015179 0.023141 -0.027866 0.005308 -0.002327 0.008690 0.008802 0.002972 -0.007673 0.006676 0.025526 -0.008994 0.046726 0.018173 -0.009036 0.085852 -0.015945 0.014459 0.040012 -0.015702 0.013770 0.041999 0.026162 -0.001186 -0.046025 0.008155 -0.024414 -0.041703 -0.082957 0.036788 0.018082 -0.035598 0.030071 -0.124589 -0.001144 -0.008753 -0.001371 0.005896 0.000406 0.000119 0.015719 -0.005416 -0.000913 0.011721 -0.002399 0.001770 0.004719 -0.000524 -0.009359 -0.006391 0.008648 0.004159 0.014474 -0.012187 -0.002414 0.016132 -0.012088 -0.006554 0.013250 -0.021709 -0.002934 -0.002924 0.004274 0.001745 0.000735 -0.001709 -0.004601 0.025766 -0.009093 0.046545 0.018435 -0.009177 0.085731 -0.015729 0.014405 0.040006 -0.015533 0.013622 0.041979 0.026190 -0.001223 -0.048033 0.007745 -0.024141 -0.042693 -0.082424 0.035421 0.018949 -0.033464 0.029385 -0.122282 -0.007822 -0.009377 -0.008185 0.006545 0.005848 -0.001833 0.015063 -0.006459 0.005591 0.015379 -0.002328 0.001096 0.008404 -0.001674 -0.012365 -0.017744 0.015588 0.011231 0.016975 -0.028931 0.005951 0.027380 -0.003433 -0.002115 0.007613 -0.021593 -0.007851 -0.002895 0.002318 -0.001653 0.000115 0.000841 -0.010070 0.025428 -0.008615 0.046928 0.018223 -0.008817 0.085909 -0.016121 0.015084 0.040065 -0.016108 0.014008 0.042251 0.025997 -0.001391 -0.049548 0.007372 -0.022568 -0.043014 -0.081188 0.033480 0.020166 -0.030957 0.028577 -0.122169 0.000263 -0.004998 -0.013369 0.009668 0.000538 -0.004678 0.003049 -0.002646 0.010807 0.010588 -0.004279 0.005058 0.007489 -0.001099 -0.010771 -0.003085 0.001351 0.015969 0.016526 -0.008054 0.003956 0.010699 0.000441 -0.007273 0.003164 -0.022392 -0.013264 0.008331 -0.006766 -0.011709 0.000660 -0.001855 0.004684 0.025554 -0.009148 0.047114 0.018518 -0.009529 0.085794 -0.016080 0.014813 0.039901 -0.016312 0.013343 0.042335 0.026341 -0.002879 -0.052026 0.007472 -0.021532 -0.043784 -0.078756 0.029469 0.021484 -0.026767 0.026171 -0.122552 0.012823 0.002651 -0.021621 0.013700 -0.008205 -0.010107 -0.015777 0.002356 0.018948 0.003699 -0.005228 0.008712 0.008786 -0.001976 -0.010104 0.019431 -0.019240 0.023379 0.012045 0.022529 0.003571 -0.015268 0.007522 -0.013229 -0.006414 -0.013247 -0.017007 0.024914 -0.021070 -0.026530 0.002089 -0.006799 0.025724 0.025121 -0.008884 0.046993 0.017937 -0.009195 0.085716 -0.016454 0.014851 0.040247 -0.016538 0.013595 0.042484 0.025758 -0.002350 -0.051403 0.006922 -0.021620 -0.043595 -0.079726 0.030527 0.021106 -0.028157 0.026889 -0.122502 0.008883 0.000210 -0.019442 0.013723 -0.005919 -0.008728 -0.011759 0.000947 0.016621 0.005697 -0.004942 0.007504 0.009422 -0.002414 -0.009667 0.013854 -0.014227 0.021241 0.014218 0.014087 0.003006 -0.008786 0.006375 -0.011897 -0.001817 -0.015172 -0.015221 0.020146 -0.017130 -0.022349 0.001555 -0.005630 0.019886 0.025708 -0.008998 0.046440 0.018530 -0.009552 0.084971 -0.015864 0.014709 0.039806 -0.015996 0.013206 0.042518 0.028152 -0.004574 -0.052612 0.009546 -0.022104 -0.044598 -0.078083 0.029785 0.019202 -0.027608 0.026158 -0.123148 0.010630 0.000805 -0.012061 0.011204 -0.005014 -0.006438 -0.007199 0.000139 0.008581 0.000142 -0.003611 0.004397 0.010557 -0.002719 -0.011731 0.007885 -0.008846 0.009025 0.008872 0.006621 0.005693 -0.002040 0.009447 -0.005461 -0.008403 -0.014302 0.000953 0.023401 -0.017142 -0.023683 0.000568 -0.004007 0.018147 0.025348 -0.009128 0.046216 0.018149 -0.010120 0.084380 -0.016305 0.014554 0.040073 -0.016529 0.012580 0.043507 0.031516 -0.009099 -0.054528 0.013407 -0.022876 -0.045979 -0.076121 0.028283 0.015823 -0.028002 0.024803 -0.123869 0.012100 0.003114 0.001612 0.007418 -0.000943 -0.005138 0.001342 -0.000757 -0.008182 -0.006870 -0.005721 -0.001599 0.015873 -0.003997 -0.015466 -0.005433 -0.002498 -0.011473 -0.003232 -0.012390 0.010892 0.013259 0.021456 0.003158 -0.011901 -0.009347 0.030934 0.029026 -0.017131 -0.025614 -0.003044 -0.000782 0.015253 0.025352 -0.008891 0.045747 0.017960 -0.010219 0.083884 -0.016589 0.014656 0.040105 -0.016709 0.012597 0.043666 0.034097 -0.011216 -0.058859 0.015391 -0.023986 -0.048302 -0.075341 0.027847 0.014195 -0.026709 0.025070 -0.124930 0.005341 0.000274 0.005476 0.000103 0.004723 -0.003791 0.012476 -0.004761 -0.016541 -0.001845 -0.003487 0.002273 0.017115 -0.002899 -0.014313 0.005314 -0.004522 0.001966 0.005310 0.001504 0.014558 0.002032 -0.004011 0.006410 -0.015402 -0.009681 0.008367 0.011288 -0.002653 -0.018839 0.000816 -0.000344 0.018926 0.025123 -0.008487 0.044765 0.017487 -0.010397 0.082728 -0.017084 0.014825 0.039539 -0.017032 0.012524 0.043598 0.037684 -0.014241 -0.065785 0.018079 -0.025605 -0.052238 -0.074423 0.027255 0.011159 -0.024919 0.025412 -0.126893 -0.006952 -0.002476 0.009495 -0.009019 0.013882 -0.000245 0.027461 -0.010993 -0.028354 0.004503 0.000520 0.007129 0.015189 -0.005388 -0.015783 0.021787 -0.008192 0.020046 0.017512 0.022468 0.020658 -0.015699 -0.037964 0.009841 -0.011710 -0.010885 -0.013764 -0.014135 0.017378 -0.009513 0.006149 0.000365 0.023617 0.024963 -0.008028 0.044623 0.017292 -0.010013 0.082443 -0.017353 0.015191 0.039590 -0.017251 0.012875 0.043687 0.039177 -0.014233 -0.068684 0.018259 -0.026250 -0.053842 -0.074242 0.026950 0.010508 -0.022427 0.025711 -0.129873 -0.007935 -0.002982 0.011910 -0.009373 0.011732 0.000844 0.026777 -0.010690 -0.026179 0.006605 0.001180 0.006720 0.015013 -0.007598 -0.013953 0.015348 -0.004338 0.020197 0.014949 0.013974 0.022166 -0.007368 -0.034279 0.010742 -0.012498 -0.009839 -0.012692 -0.014809 0.019792 -0.004966 0.004875 0.000846 0.016760 0.024975 -0.007473 0.044081 0.016931 -0.010242 0.081631 -0.017487 0.015338 0.038730 -0.017030 0.012690 0.043628 0.044272 -0.015248 -0.077679 0.019330 -0.029179 -0.059028 -0.072899 0.024823 0.008489 -0.014170 0.025396 -0.139509 -0.008343 -0.004276 0.015560 -0.014828 0.006575 0.011239 0.024244 -0.008262 -0.018305 0.011396 0.004944 0.006713 0.014773 -0.005612 -0.006509 -0.003442 0.009487 0.019859 0.004628 -0.020010 0.024032 0.013800 -0.016439 0.020888 -0.010532 -0.010545 -0.018676 -0.017334 0.026489 0.009055 0.001718 0.001543 -0.004198 0.024781 -0.007079 0.043871 0.016300 -0.010963 0.080795 -0.018244 0.015115 0.039141 -0.017327 0.012121 0.045112 0.054583 -0.017923 -0.095232 0.021197 -0.035580 -0.068281 -0.070425 0.020101 0.005672 0.002973 0.023966 -0.159146 -0.011485 -0.007408 0.022184 -0.024152 -0.002330 0.023212 0.010140 0.001922 0.001491 0.013683 0.011531 0.008560 0.011573 -0.005126 0.006675 -0.034234 0.036574 0.023732 -0.013544 -0.078792 0.026915 0.069192 0.011749 0.028534 -0.009469 -0.009812 -0.026915 -0.021827 0.039895 0.038074 -0.003716 0.002039 -0.044396 0.024686 -0.007259 0.043923 0.016574 -0.010220 0.081321 -0.018215 0.015469 0.039664 -0.017778 0.012895 0.044559 0.047530 -0.015899 -0.083555 0.019560 -0.031243 -0.061920 -0.072418 0.023348 0.007913 -0.008448 0.025194 -0.146052 -0.007706 -0.005893 0.018697 -0.017413 0.003783 0.016340 0.016105 -0.001897 -0.009785 0.010965 0.007645 0.009581 0.015494 -0.005350 -0.002115 -0.015153 0.019764 0.020416 -0.002944 -0.041486 0.025390 0.034893 -0.007844 0.023030 -0.006870 -0.013459 -0.028987 -0.018573 0.030927 0.019265 -0.000287 0.001526 -0.017686 0.024839 -0.007517 0.044327 0.016543 -0.010763 0.081563 -0.018024 0.014966 0.039205 -0.017382 0.012362 0.044725 0.049604 -0.015313 -0.085271 0.019109 -0.032873 -0.062999 -0.071071 0.020391 0.009853 -0.001386 0.023252 -0.150855 -0.003882 -0.005633 0.015195 -0.009723 -0.002503 0.014300 0.005865 0.004123 0.000601 0.003976 0.005730 0.013794 -0.002619 0.002412 0.011970 -0.002877 0.015415 0.006988 -0.001355 -0.017041 0.010943 0.019409 -0.007880 0.008303 -0.010254 -0.013519 -0.013808 -0.001551 0.019361 0.015668 0.000779 -0.004969 -0.004500 0.024986 -0.007411 0.044527 0.016563 -0.010964 0.081373 -0.018006 0.014834 0.039173 -0.017186 0.012190 0.045075 0.051984 -0.014129 -0.087460 0.018332 -0.034418 -0.064276 -0.069670 0.017264 0.012098 0.007282 0.021322 -0.157254 -0.000683 -0.004392 0.010076 -0.001033 -0.012190 0.009732 -0.010226 0.012969 0.012688 -0.002682 0.004477 0.018147 -0.024288 0.008144 0.030289 0.013867 0.008974 -0.008010 0.000701 0.012053 -0.004039 -0.000294 -0.009191 -0.008613 -0.010771 -0.012506 0.003769 0.018640 0.005938 0.011465 0.002483 -0.012965 0.011241 0.024696 -0.007403 0.044185 0.016347 -0.010865 0.081051 -0.018337 0.014927 0.039219 -0.017594 0.012285 0.044881 0.051007 -0.014403 -0.086965 0.018245 -0.033942 -0.064027 -0.070375 0.018184 0.011287 0.004522 0.021930 -0.155626 -0.001318 -0.005419 0.012006 -0.002464 -0.009049 0.010969 -0.005258 0.009628 0.008910 -0.001192 0.005689 0.016721 -0.017563 0.006368 0.024605 0.009636 0.009936 -0.003702 -0.000439 0.003957 0.001735 0.005966 -0.009743 -0.004491 -0.010495 -0.011194 0.000328 0.012664 0.009892 0.012434 0.001951 -0.010780 0.006479 0.024881 -0.007581 0.044216 0.016534 -0.011049 0.081278 -0.018220 0.014757 0.039420 -0.017552 0.012114 0.045301 0.051750 -0.013589 -0.084441 0.017893 -0.034523 -0.061320 -0.070410 0.016735 0.015561 0.006158 0.020744 -0.152336 -0.002716 -0.001968 0.005840 -0.001218 -0.006214 0.004656 -0.008474 0.008345 0.012858 -0.001042 0.002664 0.009852 -0.001686 -0.000918 0.017964 0.008071 0.006133 -0.002462 -0.002989 0.003533 0.001865 0.001985 0.002838 -0.004961 -0.010707 -0.013024 0.001354 0.005335 0.008452 0.019515 0.002406 -0.007449 0.005837 0.025032 -0.006910 0.043676 0.016699 -0.010373 0.081037 -0.018218 0.015435 0.039112 -0.017664 0.012832 0.045460 0.053023 -0.010830 -0.079944 0.016924 -0.034685 -0.056400 -0.070739 0.014792 0.023683 0.009374 0.019333 -0.146336 -0.003662 0.004982 -0.004752 0.002353 -0.001680 -0.009485 -0.012708 0.006540 0.019179 -0.002730 -0.003739 -0.006453 0.028971 -0.017290 0.005535 0.008157 -0.003110 -0.001937 -0.008697 0.003134 0.007103 -0.004758 0.027859 -0.007037 -0.014459 -0.022937 0.010106 -0.010161 0.006423 0.033623 0.003263 0.000225 0.003829 0.024970 -0.006644 0.043460 0.016651 -0.010164 0.080801 -0.018331 0.015687 0.038950 -0.017809 0.013039 0.045496 0.053497 -0.010585 -0.078802 0.016863 -0.034507 -0.054467 -0.071065 0.014258 0.025442 0.009370 0.019489 -0.143814 -0.004281 0.006076 -0.007100 0.001922 0.000654 -0.010638 -0.010024 0.003936 0.015304 -0.003003 -0.003584 -0.011605 0.019265 -0.011170 0.008477 0.007031 -0.005170 -0.000605 -0.003635 0.004441 0.010913 -0.002871 0.024363 -0.006450 -0.013841 -0.026406 0.014187 -0.008620 0.004044 0.027719 0.003910 0.002244 0.002733 0.024997 -0.007058 0.043579 0.016717 -0.010646 0.081085 -0.018468 0.015332 0.039279 -0.018082 0.012570 0.046464 0.055089 -0.011121 -0.074728 0.016910 -0.035063 -0.048032 -0.071804 0.011587 0.031277 0.009489 0.018887 -0.135605 -0.006548 0.008905 -0.011178 -0.000072 0.008409 -0.014480 -0.002932 -0.005199 0.003878 -0.001306 -0.005356 -0.023309 -0.005150 0.006032 0.016189 -0.000458 -0.013807 0.006806 0.015050 0.010720 0.020942 -0.000905 0.013005 -0.005235 -0.014371 -0.020303 0.011906 -0.004208 -0.004248 0.011004 0.006052 0.007354 0.000157 0.025133 -0.006961 0.043952 0.016889 -0.010819 0.081502 -0.018605 0.015394 0.039970 -0.018476 0.012424 0.048284 0.058310 -0.011397 -0.066573 0.017065 -0.035351 -0.035159 -0.073177 0.007124 0.042885 0.009856 0.018501 -0.119179 -0.008568 0.018020 -0.019842 -0.002750 0.024290 -0.023494 0.012050 -0.025441 -0.020695 0.005020 -0.011056 -0.045249 -0.059097 0.042283 0.033860 -0.012998 -0.029965 0.021662 0.047599 0.022443 0.038414 0.005417 -0.007268 0.000919 -0.018424 -0.020516 0.005973 0.004278 -0.019848 -0.021953 0.010478 0.018144 -0.005277 0.024676 -0.006317 0.043495 0.016325 -0.010152 0.080781 -0.018866 0.015856 0.039271 -0.018551 0.013067 0.046740 0.056200 -0.010643 -0.071311 0.016607 -0.034682 -0.042210 -0.072843 0.010120 0.036430 0.009273 0.019289 -0.128281 -0.007538 0.013212 -0.016114 -0.000689 0.017518 -0.017794 0.003942 -0.014429 -0.008872 0.001207 -0.007590 -0.033020 -0.029164 0.022257 0.024542 -0.005701 -0.021078 0.013664 0.030786 0.015254 0.031311 0.004082 0.003996 -0.003713 -0.017349 -0.027578 0.011474 -0.000295 -0.010505 -0.003966 0.007896 0.012404 -0.002427 0.025003 -0.006785 0.043858 0.016652 -0.010696 0.081176 -0.018660 0.015477 0.039598 -0.018388 0.012558 0.047457 0.056886 -0.011534 -0.070595 0.016869 -0.034913 -0.040852 -0.072481 0.008974 0.037052 0.009789 0.019038 -0.126979 -0.005514 0.013055 -0.013598 -0.000902 0.017132 -0.017244 0.002798 -0.014534 -0.009084 0.000893 -0.008227 -0.032049 -0.027533 0.022411 0.019356 -0.006905 -0.021607 0.013328 0.028204 0.015171 0.028803 0.003261 0.004412 -0.003571 -0.017088 -0.022135 0.011197 -0.001174 -0.010525 -0.004567 0.008289 0.012728 -0.003287 0.025118 -0.006882 0.044425 0.016704 -0.011128 0.081572 -0.018797 0.015382 0.039920 -0.018614 0.012209 0.048585 0.058130 -0.013045 -0.068985 0.016796 -0.034568 -0.036252 -0.072501 0.006665 0.038783 0.010287 0.019756 -0.122671 -0.000497 0.014562 -0.006765 0.000147 0.014831 -0.013382 0.000308 -0.014760 -0.009930 0.000376 -0.008564 -0.030259 -0.025170 0.024965 0.003481 -0.010007 -0.021847 0.015785 0.026634 0.016310 0.024278 0.003529 0.002447 -0.004578 -0.016996 -0.021652 0.008318 -0.004113 -0.008908 -0.006231 0.008666 0.014227 -0.006094 0.025402 -0.006680 0.044867 0.016866 -0.011621 0.081570 -0.018977 0.015578 0.039925 -0.018998 0.011856 0.050151 0.060759 -0.015697 -0.066643 0.016738 -0.033519 -0.028261 -0.072392 0.002432 0.041256 0.011488 0.021431 -0.115155 0.010430 0.016033 0.006486 0.004407 0.010550 -0.005326 -0.003934 -0.014849 -0.015695 -0.000657 -0.007292 -0.030508 -0.015802 0.029478 -0.027096 -0.017543 -0.021367 0.015878 0.024180 0.010677 0.022023 0.004331 -0.001299 -0.006220 -0.026253 -0.017998 0.016401 -0.010253 -0.005013 -0.010831 0.010208 0.017300 -0.012824 0.026686 -0.005458 0.046363 0.017912 -0.011860 0.082348 -0.018587 0.016633 0.040691 -0.019010 0.011928 0.053824 0.066856 -0.020255 -0.061269 0.017355 -0.030880 -0.011531 -0.071588 -0.005146 0.046873 0.014632 0.025520 -0.099211 0.030841 0.018368 0.029284 0.013325 0.004370 0.008640 -0.011729 -0.015353 -0.021426 -0.006472 -0.003371 -0.029870 0.004510 0.035732 -0.082561 -0.022641 -0.025270 0.019189 0.019460 0.001821 0.010220 0.004565 -0.008597 -0.006643 -0.058585 -0.016715 0.021336 -0.023127 0.004837 -0.019537 0.015597 0.023695 -0.026722 0.026763 -0.005472 0.046749 0.017730 -0.012251 0.082296 -0.018723 0.016247 0.040850 -0.019088 0.011637 0.054038 0.067610 -0.021593 -0.061499 0.016379 -0.030476 -0.009354 -0.071057 -0.007364 0.048553 0.016355 0.026122 -0.094475 0.028955 0.014548 0.026957 0.013512 0.007194 0.006776 -0.008253 -0.015415 -0.023032 -0.006215 -0.004126 -0.024740 0.005604 0.032691 -0.080009 -0.019373 -0.019932 0.017686 0.013145 0.003437 0.004156 -0.000228 -0.005656 -0.006005 -0.056504 -0.015409 0.020181 -0.020866 0.004888 -0.021886 0.014256 0.020932 -0.027244 0.026985 -0.003982 0.047487 0.017385 -0.011937 0.082210 -0.019512 0.017482 0.040726 -0.019750 0.012462 0.055253 0.069741 -0.023932 -0.063031 0.013439 -0.027639 -0.003354 -0.069734 -0.012184 0.052386 0.021500 0.029886 -0.081266 0.019090 0.005807 0.021131 0.015990 0.016085 -0.000384 0.004250 -0.014061 -0.028192 -0.005266 -0.005132 -0.010223 0.006497 0.020400 -0.070105 -0.006048 -0.009883 0.017590 0.002174 0.000677 -0.010007 -0.011661 0.006608 -0.004874 -0.061271 -0.021599 0.014704 -0.015296 0.006861 -0.030030 0.011486 0.014080 -0.030022 0.027063 -0.003468 0.049021 0.016417 -0.013732 0.081943 -0.021257 0.017444 0.040669 -0.021342 0.011685 0.057267 0.073927 -0.030927 -0.066101 0.007494 -0.024649 0.008569 -0.067323 -0.023943 0.059523 0.030991 0.034564 -0.055904 -0.000113 -0.016492 0.017288 0.021128 0.031921 -0.016716 0.027650 -0.013113 -0.041271 -0.003580 -0.007016 0.020093 0.019186 -0.005568 -0.058320 0.017398 0.008830 0.021393 -0.017068 -0.014476 -0.038568 -0.035770 0.027067 0.003106 -0.075504 0.013397 0.002008 -0.008290 0.010299 -0.046751 0.008994 -0.001823 -0.037249 0.026886 -0.003739 0.048334 0.016658 -0.013016 0.081866 -0.020441 0.017134 0.040783 -0.020734 0.011879 0.056302 0.072192 -0.028312 -0.064866 0.009668 -0.025879 0.004083 -0.068360 -0.019514 0.057074 0.027240 0.032702 -0.065517 0.007217 -0.008076 0.019649 0.019450 0.026223 -0.011006 0.017915 -0.012985 -0.035682 -0.003691 -0.006847 0.007991 0.012399 0.003931 -0.065062 0.007466 0.001458 0.019885 -0.011503 -0.007155 -0.024260 -0.022831 0.015470 -0.003386 -0.068916 0.004103 0.007580 -0.010316 0.008824 -0.039745 0.009701 0.003799 -0.034023 0.026955 -0.003517 0.048369 0.016526 -0.012945 0.081707 -0.020830 0.017414 0.040409 -0.020921 0.012178 0.055848 0.073752 -0.027918 -0.068353 0.007407 -0.026241 0.003990 -0.068399 -0.020932 0.060038 0.031374 0.034331 -0.068274 0.006422 -0.005193 0.008202 0.013371 0.018907 -0.010426 0.016880 -0.008211 -0.032447 0.000264 -0.006578 0.006343 0.000984 0.009622 -0.046122 0.004717 0.004395 0.016440 -0.008918 0.000748 -0.024094 -0.019170 0.009805 -0.005328 -0.060072 -0.003189 0.008969 -0.006604 0.005807 -0.045999 0.006262 0.001517 -0.029272 0.027205 -0.004144 0.048818 0.016350 -0.013812 0.081592 -0.021434 0.016815 0.039947 -0.021193 0.011728 0.055203 0.077495 -0.028139 -0.076189 0.002313 -0.028196 0.004314 -0.068362 -0.025392 0.067481 0.041034 0.036916 -0.074318 0.002944 0.002821 -0.022578 0.001184 -0.000876 -0.008525 0.008293 0.001583 -0.024445 0.009316 -0.006501 0.005631 -0.018215 0.025661 -0.000964 0.000105 0.008783 0.005083 -0.003652 0.019532 -0.022131 -0.010789 -0.005537 -0.005832 -0.043700 -0.004120 0.004074 0.001730 -0.001566 -0.059049 -0.000624 -0.005556 -0.018112 0.027937 -0.003149 0.049941 0.016327 -0.013245 0.081435 -0.022196 0.017769 0.039288 -0.021386 0.012952 0.054191 0.085478 -0.026283 -0.092134 -0.007770 -0.029999 0.004991 -0.067894 -0.031838 0.082141 0.061101 0.044032 -0.087982 -0.005129 0.017833 -0.073151 -0.018121 -0.033993 -0.011080 -0.004737 0.020720 -0.007855 0.026408 -0.008069 0.003735 -0.056856 0.057228 0.092647 -0.005904 0.016555 -0.012750 0.012660 0.060901 -0.019338 0.006981 -0.033132 -0.013138 -0.029724 -0.037659 -0.011331 0.016340 -0.013361 -0.083804 -0.013516 -0.017262 0.004195 0.027676 -0.003735 0.049663 0.016378 -0.013587 0.081539 -0.021669 0.017136 0.039796 -0.021212 0.012195 0.054890 0.082447 -0.027113 -0.085853 -0.003896 -0.029532 0.005084 -0.068076 -0.029800 0.077256 0.053630 0.041226 -0.082352 -0.003259 0.012915 -0.053510 -0.010236 -0.020653 -0.009686 0.001747 0.013857 -0.014568 0.020859 -0.008127 0.004964 -0.039308 0.044919 0.052908 -0.001050 0.013614 -0.004885 0.007283 0.044169 -0.021744 0.001417 -0.022368 -0.010770 -0.045698 -0.023235 -0.003752 0.011094 -0.008694 -0.074220 -0.008128 -0.013186 -0.004759 0.028037 -0.003086 0.049648 0.016377 -0.013260 0.081900 -0.022109 0.017822 0.039558 -0.021309 0.013007 0.054903 0.085192 -0.025213 -0.090955 -0.004607 -0.030784 0.002764 -0.068014 -0.029168 0.075293 0.057219 0.041684 -0.088587 0.001220 0.008137 -0.048603 -0.008856 -0.020067 -0.008446 -0.009302 0.014616 0.005530 0.014543 -0.000696 -0.000372 -0.006944 0.015680 0.035226 -0.005821 0.021147 -0.011372 -0.010096 0.022630 -0.019878 0.004135 0.004248 -0.014770 -0.030067 -0.035977 -0.010137 -0.009766 0.001316 -0.044149 -0.009831 -0.002035 -0.007551 0.029170 -0.003327 0.050464 0.016791 -0.014099 0.083437 -0.022334 0.017508 0.040164 -0.020975 0.012925 0.055886 0.091616 -0.022559 -0.101403 -0.006364 -0.035686 -0.001372 -0.067847 -0.029724 0.073013 0.066205 0.041042 -0.102171 0.010161 -0.004388 -0.036985 -0.006175 -0.022604 -0.000202 -0.032578 0.018037 0.046405 0.001283 0.014746 -0.010500 0.066959 -0.042974 -0.002399 -0.012916 0.036120 -0.024330 -0.045393 -0.023227 -0.015569 0.010302 0.061146 -0.023408 -0.011429 -0.043602 -0.038457 -0.053923 0.021126 0.020301 -0.012552 0.019540 -0.012874 0.028549 -0.003054 0.050725 0.016485 -0.013600 0.083076 -0.022271 0.017697 0.040328 -0.021175 0.013039 0.055755 0.090024 -0.022809 -0.098934 -0.006251 -0.034524 -0.000171 -0.068234 -0.029324 0.073679 0.064018 0.041364 -0.098828 0.008417 -0.002319 -0.039206 -0.005617 -0.020908 -0.002015 -0.027715 0.017312 0.036624 0.004767 0.010655 -0.006931 0.050792 -0.029364 0.006793 -0.011807 0.033178 -0.022835 -0.037025 -0.012619 -0.015141 0.008453 0.048685 -0.021169 -0.016011 -0.044699 -0.034842 -0.043614 0.016852 0.004867 -0.011786 0.014438 -0.011775 0.029319 -0.003456 0.050301 0.016824 -0.014407 0.082897 -0.022170 0.017092 0.040195 -0.020791 0.012549 0.056056 0.093770 -0.023612 -0.103954 -0.003259 -0.037075 -0.005057 -0.068132 -0.028847 0.068378 0.063882 0.040926 -0.102554 0.005371 -0.005748 -0.019586 -0.005945 -0.011179 0.001897 -0.017525 0.011765 0.032244 -0.004608 0.015276 -0.010611 0.030450 -0.024776 0.008663 -0.007793 0.028776 -0.024534 -0.024871 -0.009576 -0.013579 0.004852 0.033202 -0.022206 -0.014898 -0.038384 -0.042329 -0.045659 0.018191 0.009550 -0.008816 0.019285 -0.005771 0.029950 -0.002540 0.048909 0.016644 -0.014216 0.081925 -0.022768 0.017565 0.039471 -0.020865 0.013292 0.055650 0.100646 -0.023156 -0.115133 0.001900 -0.040754 -0.015670 -0.068959 -0.025977 0.056646 0.062783 0.041690 -0.110699 -0.004306 -0.014005 0.020909 -0.003303 0.007376 0.009932 -0.000303 0.002173 0.021092 -0.020280 0.024712 -0.019889 -0.013894 -0.014628 0.018036 0.000609 0.021794 -0.029853 -0.001856 -0.002828 -0.011446 -0.001646 0.002887 -0.021050 -0.001269 -0.046593 -0.051284 -0.050049 0.022438 0.017023 -0.003033 0.030770 0.005429 0.031006 -0.001647 0.047561 0.016566 -0.014708 0.080227 -0.023647 0.017705 0.038604 -0.021049 0.013761 0.055170 0.115054 -0.023131 -0.137458 0.013011 -0.049638 -0.037370 -0.070766 -0.020492 0.033188 0.060221 0.042080 -0.126015 -0.025270 -0.029797 0.098140 -0.002667 0.049411 0.028056 0.036401 -0.017905 -0.001463 -0.050683 0.040352 -0.036373 -0.094478 0.012419 0.034799 0.012568 -0.001065 -0.037908 0.045163 0.008022 -0.005783 -0.014739 -0.066101 -0.019086 0.021328 -0.042799 -0.073566 -0.057961 0.030697 0.030625 0.009942 0.052837 0.028654 0.030107 -0.002240 0.048959 0.016581 -0.014288 0.080982 -0.022879 0.017585 0.038968 -0.021002 0.013386 0.055073 0.105503 -0.023108 -0.122685 0.005571 -0.043769 -0.022993 -0.069662 -0.024057 0.048609 0.061777 0.041810 -0.115934 -0.010387 -0.020439 0.049130 -0.002532 0.020821 0.014683 0.012515 -0.005158 0.013698 -0.030881 0.030399 -0.025334 -0.040893 -0.004792 0.023289 0.004467 0.012239 -0.032097 0.014072 0.001480 -0.009642 -0.007402 -0.017895 -0.021362 0.007054 -0.045638 -0.057921 -0.053208 0.025666 0.021577 0.001198 0.037997 0.012999 0.030701 -0.002378 0.048569 0.016593 -0.015246 0.079832 -0.023782 0.017485 0.038422 -0.021373 0.013172 0.054564 0.106122 -0.025256 -0.128634 0.006841 -0.041368 -0.027240 -0.069454 -0.027104 0.049030 0.062860 0.043492 -0.116794 -0.013050 0.006127 0.048438 -0.011352 0.009817 0.009437 0.007349 0.003120 0.005681 -0.018840 0.014351 -0.027258 -0.043923 0.011716 0.029669 -0.008170 -0.003768 -0.024839 0.003027 -0.001423 -0.021226 0.007372 -0.008877 -0.003587 -0.000496 -0.033772 -0.041552 -0.026962 0.021833 0.024533 -0.003463 0.018079 0.002956 0.032696 -0.002003 0.050433 0.017703 -0.015942 0.079636 -0.023667 0.017765 0.039519 -0.020682 0.013295 0.055195 0.108606 -0.028616 -0.137469 0.010499 -0.036173 -0.033050 -0.067944 -0.031973 0.052014 0.066003 0.047247 -0.116209 -0.016908 0.051648 0.046078 -0.025699 -0.013772 -0.000390 0.000602 0.023394 -0.009649 0.005659 -0.017384 -0.024708 -0.049336 0.046010 0.044843 -0.028086 -0.038151 -0.006315 -0.015365 -0.007642 -0.047021 0.031202 0.004783 0.028978 -0.040437 -0.011388 -0.042778 0.023573 0.018116 0.033979 -0.008419 -0.019212 -0.013086 0.033814 -0.001087 0.053458 0.017392 -0.016987 0.077266 -0.025478 0.018430 0.040475 -0.021710 0.013791 0.054827 0.111397 -0.034890 -0.157476 0.015271 -0.025275 -0.047127 -0.067542 -0.041465 0.055588 0.069615 0.054883 -0.116841 -0.021626 0.147641 0.038833 -0.055487 -0.062150 -0.016600 -0.017532 0.067444 -0.043776 0.047215 -0.083884 -0.029312 -0.062047 0.112870 0.076279 -0.072522 -0.121269 0.038884 -0.058642 -0.024451 -0.106977 0.067354 0.029819 0.102498 -0.072624 0.042779 -0.032636 0.124335 0.018204 0.057417 -0.011184 -0.094405 -0.044780 0.032619 -0.001873 0.051369 0.017223 -0.015943 0.078980 -0.023799 0.017492 0.039768 -0.020921 0.013219 0.054825 0.109012 -0.030165 -0.142171 0.011430 -0.033721 -0.036144 -0.068042 -0.034321 0.053002 0.066709 0.048912 -0.116315 -0.017936 0.073230 0.044608 -0.033458 -0.024628 -0.002096 -0.002589 0.033358 -0.017292 0.013310 -0.032872 -0.025755 -0.052793 0.060974 0.051262 -0.038658 -0.055767 0.002256 -0.023432 -0.010445 -0.060826 0.038512 0.010987 0.044667 -0.043345 0.001101 -0.038102 0.046471 0.017069 0.038634 -0.010312 -0.036609 -0.020670 0.033300 -0.001784 0.051677 0.017344 -0.016640 0.079709 -0.024594 0.017711 0.040265 -0.021123 0.013363 0.055157 0.108618 -0.030082 -0.148001 0.009882 -0.030888 -0.035108 -0.067477 -0.036651 0.050723 0.068912 0.049811 -0.113440 -0.013913 0.068382 0.035824 -0.029834 -0.019983 -0.005931 -0.014589 0.030414 -0.011198 0.015056 -0.025471 -0.018921 -0.035707 0.045829 0.041809 -0.029357 -0.053935 -0.000100 -0.020698 -0.009475 -0.063495 0.017334 0.015572 0.038334 -0.046693 0.003914 -0.027070 0.039050 0.016773 0.047303 -0.005512 -0.036861 -0.017534 0.033779 -0.001233 0.053409 0.016931 -0.017186 0.079238 -0.026002 0.018293 0.040528 -0.021828 0.013777 0.054496 0.106871 -0.029196 -0.165642 0.004793 -0.021950 -0.033143 -0.066120 -0.043412 0.042847 0.075139 0.052797 -0.105606 -0.002083 0.051428 0.013369 -0.017631 -0.002080 -0.015375 -0.050931 0.022423 0.005378 0.020460 0.000088 0.004236 0.017026 -0.002340 0.020968 -0.002721 -0.054077 -0.004403 -0.010274 -0.005901 -0.071284 -0.045925 0.027875 0.018643 -0.054720 0.010824 -0.001614 0.013015 0.017370 0.072083 0.010221 -0.037501 -0.008128 0.036325 -0.001212 0.055976 0.018053 -0.019490 0.077167 -0.026849 0.018689 0.039849 -0.021442 0.013709 0.051622 0.105175 -0.027778 -0.203647 -0.003208 -0.004722 -0.032206 -0.061286 -0.057998 0.023602 0.088557 0.057438 -0.092468 0.023545 0.012553 -0.033626 0.010021 0.027112 -0.037448 -0.117027 0.007095 0.026039 0.033657 0.051949 0.050018 0.115639 -0.088647 -0.003321 0.049932 -0.062684 -0.006109 0.016673 0.003325 -0.079540 -0.182949 0.054071 -0.007440 -0.089507 0.037845 0.043707 -0.045247 0.019415 0.116306 0.049938 -0.040671 0.011518</matrix>
               </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="1.06473"
                           xFract="0.13967904"
                           y3="0.59574"
                           yFract="0.13282588"
                           z3="5.36538"
                           zFract="0.24890823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36163"
                           xFract="0.13986001"
                           y3="2.85166"
                           yFract="0.63580462"
                           z3="5.52557"
                           zFract="0.24895126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64907"
                           xFract="0.63872289"
                           y3="0.6010"
                           yFract="0.13399864"
                           z3="5.54994"
                           zFract="0.25014423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92991"
                           xFract="0.63630544"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.68262"
                           zFract="0.24894414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27241"
                           xFract="0.30043736"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.54851"
                           zFract="0.34726358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5164"
                           xFract="0.28940417"
                           y3="3.51531"
                           yFract="0.78377167"
                           z3="7.7546"
                           zFract="0.34960864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77463"
                           xFract="0.78422809"
                           y3="1.25017"
                           yFract="0.27873725"
                           z3="7.69768"
                           zFract="0.34707729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1054"
                           xFract="0.78451661"
                           y3="3.56408"
                           yFract="0.79464541"
                           z3="7.86772"
                           zFract="0.34739016"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37359"
                           xFract="0.27122292"
                           y3="3.43042"
                           yFract="0.76484464"
                           z3="9.96548"
                           zFract="0.45440459"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20406"
                           xFract="0.97796037"
                           y3="1.99406"
                           yFract="0.44459457"
                           z3="8.65572"
                           zFract="0.38688146"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50406"
                           xFract="0.98495126"
                           y3="4.19406"
                           yFract="0.93510542"
                           z3="8.75572"
                           zFract="0.38417101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06556"
                           xFract="0.1398706"
                           y3="0.59546"
                           yFract="0.13276345"
                           z3="5.36339"
                           zFract="0.24881247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36237"
                           xFract="0.14005083"
                           y3="2.85123"
                           yFract="0.63570874"
                           z3="5.52343"
                           zFract="0.24884895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64869"
                           xFract="0.63859945"
                           y3="0.60145"
                           yFract="0.13409898"
                           z3="5.54758"
                           zFract="0.2500333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92913"
                           xFract="0.63610022"
                           y3="2.85285"
                           yFract="0.63606994"
                           z3="5.68237"
                           zFract="0.24893378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27068"
                           xFract="0.29998851"
                           y3="1.25155"
                           yFract="0.27904493"
                           z3="7.54807"
                           zFract="0.34724611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52644"
                           xFract="0.29193937"
                           y3="3.50996"
                           yFract="0.78257884"
                           z3="7.7470"
                           zFract="0.34923027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77933"
                           xFract="0.78456476"
                           y3="1.25532"
                           yFract="0.27988549"
                           z3="7.69977"
                           zFract="0.34715366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10421"
                           xFract="0.78484741"
                           y3="3.55903"
                           yFract="0.79351946"
                           z3="7.86886"
                           zFract="0.34745578"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37907"
                           xFract="0.27270106"
                           y3="3.42665"
                           yFract="0.76400408"
                           z3="9.97518"
                           zFract="0.45485242"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19973"
                           xFract="0.97703108"
                           y3="1.99489"
                           yFract="0.44477963"
                           z3="8.65457"
                           zFract="0.38683835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49061"
                           xFract="0.98155467"
                           y3="4.20123"
                           yFract="0.93670403"
                           z3="8.7579"
                           zFract="0.38430064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06803"
                           xFract="0.14044031"
                           y3="0.59463"
                           yFract="0.13257839"
                           z3="5.35743"
                           zFract="0.24852572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.14062744"
                           y3="2.84992"
                           yFract="0.63541667"
                           z3="5.51703"
                           zFract="0.24854294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64756"
                           xFract="0.63823105"
                           y3="0.6028"
                           yFract="0.13439997"
                           z3="5.54051"
                           zFract="0.24970096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9268"
                           xFract="0.63548539"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.68162"
                           zFract="0.24890267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2655"
                           xFract="0.29864499"
                           y3="1.25463"
                           yFract="0.27973165"
                           z3="7.54674"
                           zFract="0.3471932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55658"
                           xFract="0.29954553"
                           y3="3.49394"
                           yFract="0.77900703"
                           z3="7.72419"
                           zFract="0.34809458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79343"
                           xFract="0.78557701"
                           y3="1.27075"
                           yFract="0.28332575"
                           z3="7.70604"
                           zFract="0.34738284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10067"
                           xFract="0.78584562"
                           y3="3.54388"
                           yFract="0.79014162"
                           z3="7.87227"
                           zFract="0.34765208"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39551"
                           xFract="0.27713662"
                           y3="3.41533"
                           yFract="0.76148018"
                           z3="10.00429"
                           zFract="0.45619641"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18674"
                           xFract="0.97424208"
                           y3="1.99739"
                           yFract="0.44533703"
                           z3="8.65112"
                           zFract="0.38670899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45026"
                           xFract="0.97136378"
                           y3="4.22275"
                           yFract="0.94150212"
                           z3="8.76446"
                           zFract="0.38469043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07298"
                           xFract="0.14158165"
                           y3="0.59297"
                           yFract="0.13220828"
                           z3="5.34552"
                           zFract="0.24795266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36907"
                           xFract="0.14178261"
                           y3="2.8473"
                           yFract="0.63483251"
                           z3="5.50422"
                           zFract="0.24793043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64529"
                           xFract="0.63749344"
                           y3="0.60549"
                           yFract="0.13499973"
                           z3="5.52637"
                           zFract="0.24903632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92212"
                           xFract="0.63425187"
                           y3="2.85729"
                           yFract="0.63705988"
                           z3="5.68012"
                           zFract="0.24884051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25512"
                           xFract="0.29595521"
                           y3="1.26078"
                           yFract="0.28110285"
                           z3="7.5441"
                           zFract="0.34708841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61687"
                           xFract="0.31476088"
                           y3="3.46189"
                           yFract="0.77186118"
                           z3="7.67856"
                           zFract="0.3458227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82163"
                           xFract="0.7876004"
                           y3="1.30162"
                           yFract="0.29020851"
                           z3="7.71858"
                           zFract="0.34784117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09357"
                           xFract="0.78783706"
                           y3="3.51359"
                           yFract="0.78338818"
                           z3="7.87909"
                           zFract="0.34804471"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4284"
                           xFract="0.28600855"
                           y3="3.3927"
                           yFract="0.75643461"
                           z3="10.06251"
                           zFract="0.45888435"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16077"
                           xFract="0.96866601"
                           y3="2.00239"
                           yFract="0.44645182"
                           z3="8.64422"
                           zFract="0.38645024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36956"
                           xFract="0.95098089"
                           y3="4.2658"
                           yFract="0.95110053"
                           z3="8.77757"
                           zFract="0.38546952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07162"
                           xFract="0.14126875"
                           y3="0.59342"
                           yFract="0.13230861"
                           z3="5.3488"
                           zFract="0.24811048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36784"
                           xFract="0.14146485"
                           y3="2.84802"
                           yFract="0.63499304"
                           z3="5.50775"
                           zFract="0.24809922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64591"
                           xFract="0.63769549"
                           y3="0.60475"
                           yFract="0.13483474"
                           z3="5.53026"
                           zFract="0.24921918"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92341"
                           xFract="0.63459122"
                           y3="2.85648"
                           yFract="0.63687928"
                           z3="5.68053"
                           zFract="0.24885747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25798"
                           xFract="0.29669582"
                           y3="1.25909"
                           yFract="0.28072605"
                           z3="7.54483"
                           zFract="0.3471174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60027"
                           xFract="0.31057205"
                           y3="3.47071"
                           yFract="0.77382768"
                           z3="7.69112"
                           zFract="0.34644807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81387"
                           xFract="0.78704309"
                           y3="1.29313"
                           yFract="0.28831559"
                           z3="7.71513"
                           zFract="0.34771507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09553"
                           xFract="0.78728972"
                           y3="3.52193"
                           yFract="0.78524766"
                           z3="7.87721"
                           zFract="0.34793649"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41935"
                           xFract="0.283567"
                           y3="3.39893"
                           yFract="0.75782365"
                           z3="10.04649"
                           zFract="0.45814473"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16792"
                           xFract="0.97020047"
                           y3="2.00102"
                           yFract="0.44614637"
                           z3="8.64611"
                           zFract="0.38652101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39178"
                           xFract="0.95659275"
                           y3="4.25395"
                           yFract="0.94845846"
                           z3="8.77396"
                           zFract="0.38525498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0724"
                           xFract="0.14135513"
                           y3="0.5940"
                           yFract="0.13243793"
                           z3="5.34456"
                           zFract="0.24790735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36779"
                           xFract="0.14152293"
                           y3="2.84741"
                           yFract="0.63485704"
                           z3="5.5032"
                           zFract="0.24788585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64649"
                           xFract="0.63777985"
                           y3="0.6050"
                           yFract="0.13489048"
                           z3="5.52905"
                           zFract="0.24916004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92518"
                           xFract="0.63497451"
                           y3="2.85611"
                           yFract="0.63679679"
                           z3="5.67568"
                           zFract="0.2486243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25879"
                           xFract="0.29686241"
                           y3="1.2590"
                           yFract="0.28070598"
                           z3="7.54466"
                           zFract="0.34710719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59581"
                           xFract="0.30941438"
                           y3="3.47337"
                           yFract="0.77442075"
                           z3="7.7016"
                           zFract="0.34695062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82026"
                           xFract="0.78846282"
                           y3="1.29147"
                           yFract="0.28794547"
                           z3="7.72012"
                           zFract="0.34793468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10181"
                           xFract="0.7884483"
                           y3="3.52243"
                           yFract="0.78535914"
                           z3="7.88088"
                           zFract="0.34809057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43432"
                           xFract="0.28739295"
                           y3="3.39054"
                           yFract="0.75595302"
                           z3="10.04819"
                           zFract="0.4581957"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15871"
                           xFract="0.96847766"
                           y3="2.0005"
                           yFract="0.44603043"
                           z3="8.64649"
                           zFract="0.38656637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3734"
                           xFract="0.95209978"
                           y3="4.26241"
                           yFract="0.9503447"
                           z3="8.77024"
                           zFract="0.3851185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07475"
                           xFract="0.14161953"
                           y3="0.59571"
                           yFract="0.13281919"
                           z3="5.33183"
                           zFract="0.2472975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36764"
                           xFract="0.14169829"
                           y3="2.84557"
                           yFract="0.63444679"
                           z3="5.48955"
                           zFract="0.24724576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64823"
                           xFract="0.63803406"
                           y3="0.60574"
                           yFract="0.13505547"
                           z3="5.5254"
                           zFract="0.24898168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93051"
                           xFract="0.63612823"
                           y3="2.8550"
                           yFract="0.6365493"
                           z3="5.66114"
                           zFract="0.24792522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26122"
                           xFract="0.29736108"
                           y3="1.25874"
                           yFract="0.28064801"
                           z3="7.54416"
                           zFract="0.34707704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58241"
                           xFract="0.3059386"
                           y3="3.48134"
                           yFract="0.77619774"
                           z3="7.73305"
                           zFract="0.34845883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.79271788"
                           y3="1.28651"
                           yFract="0.28683959"
                           z3="7.73509"
                           zFract="0.34859351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12065"
                           xFract="0.79192514"
                           y3="3.52392"
                           yFract="0.78569135"
                           z3="7.89188"
                           zFract="0.34855237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47923"
                           xFract="0.2988708"
                           y3="3.36537"
                           yFract="0.75034113"
                           z3="10.0533"
                           zFract="0.45834908"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1311"
                           xFract="0.96330977"
                           y3="1.99897"
                           yFract="0.4456893"
                           z3="8.6476"
                           zFract="0.38670094"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31827"
                           xFract="0.9386239"
                           y3="4.28778"
                           yFract="0.95600118"
                           z3="8.75909"
                           zFract="0.38470948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07945"
                           xFract="0.14214613"
                           y3="0.59915"
                           yFract="0.13358617"
                           z3="5.30639"
                           zFract="0.2460787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36734"
                           xFract="0.142049"
                           y3="2.84189"
                           yFract="0.6336263"
                           z3="5.46226"
                           zFract="0.24596606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65172"
                           xFract="0.63854441"
                           y3="0.60722"
                           yFract="0.13538545"
                           z3="5.51812"
                           zFract="0.24862589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94115"
                           xFract="0.6384307"
                           y3="2.85279"
                           yFract="0.63605656"
                           z3="5.63205"
                           zFract="0.24652663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26608"
                           xFract="0.29835952"
                           y3="1.25821"
                           yFract="0.28052984"
                           z3="7.54316"
                           zFract="0.34701675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55562"
                           xFract="0.29898898"
                           y3="3.49728"
                           yFract="0.77975171"
                           z3="7.79594"
                           zFract="0.35147475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87776"
                           xFract="0.80123296"
                           y3="1.27658"
                           yFract="0.28462561"
                           z3="7.76503"
                           zFract="0.34991112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15833"
                           xFract="0.79887881"
                           y3="3.5269"
                           yFract="0.78635577"
                           z3="7.91388"
                           zFract="0.34947595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56906"
                           xFract="0.32182731"
                           y3="3.31504"
                           yFract="0.73911958"
                           z3="10.06353"
                           zFract="0.45865627"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07587"
                           xFract="0.95297205"
                           y3="1.99591"
                           yFract="0.44500705"
                           z3="8.64984"
                           zFract="0.38697103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20802"
                           xFract="0.91167296"
                           y3="4.33853"
                           yFract="0.96731637"
                           z3="8.73679"
                           zFract="0.38389142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07711"
                           xFract="0.14188365"
                           y3="0.59744"
                           yFract="0.13320491"
                           z3="5.31906"
                           zFract="0.2466857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36749"
                           xFract="0.14187475"
                           y3="2.84372"
                           yFract="0.63403432"
                           z3="5.47585"
                           zFract="0.24660334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64998"
                           xFract="0.6382902"
                           y3="0.60648"
                           yFract="0.13522046"
                           z3="5.52175"
                           zFract="0.2488033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93585"
                           xFract="0.63728389"
                           y3="2.85389"
                           yFract="0.63630182"
                           z3="5.64653"
                           zFract="0.24722281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26366"
                           xFract="0.29786279"
                           y3="1.25847"
                           yFract="0.28058781"
                           z3="7.54366"
                           zFract="0.34704688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56896"
                           xFract="0.30244983"
                           y3="3.48934"
                           yFract="0.77798141"
                           z3="7.76462"
                           zFract="0.34997279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85867"
                           xFract="0.79699255"
                           y3="1.28153"
                           yFract="0.28572926"
                           z3="7.75012"
                           zFract="0.34925494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13957"
                           xFract="0.79541744"
                           y3="3.52541"
                           yFract="0.78602356"
                           z3="7.90292"
                           zFract="0.34901581"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52433"
                           xFract="0.31039648"
                           y3="3.3401"
                           yFract="0.74470694"
                           z3="10.05844"
                           zFract="0.45850349"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10337"
                           xFract="0.95811979"
                           y3="1.99743"
                           yFract="0.44534594"
                           z3="8.64872"
                           zFract="0.38683633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26292"
                           xFract="0.92509438"
                           y3="4.31325"
                           yFract="0.96167996"
                           z3="8.74789"
                           zFract="0.38429858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07803"
                           xFract="0.14237249"
                           y3="0.59464"
                           yFract="0.13258062"
                           z3="5.32042"
                           zFract="0.24675184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3702"
                           xFract="0.14232648"
                           y3="2.84437"
                           yFract="0.63417924"
                           z3="5.47745"
                           zFract="0.24666987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65337"
                           xFract="0.63894447"
                           y3="0.60649"
                           yFract="0.13522269"
                           z3="5.52593"
                           zFract="0.24899059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93557"
                           xFract="0.63712091"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.65361"
                           zFract="0.2475558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26876"
                           xFract="0.29872327"
                           y3="1.2596"
                           yFract="0.28083975"
                           z3="7.54446"
                           zFract="0.34706799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56033"
                           xFract="0.30013502"
                           y3="3.49516"
                           yFract="0.77927904"
                           z3="7.79179"
                           zFract="0.35126903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85575"
                           xFract="0.79484539"
                           y3="1.29578"
                           yFract="0.28890643"
                           z3="7.74346"
                           zFract="0.34892555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12743"
                           xFract="0.79334919"
                           y3="3.5229"
                           yFract="0.78546393"
                           z3="7.89311"
                           zFract="0.3485925"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56808"
                           xFract="0.32158231"
                           y3="3.31554"
                           yFract="0.73923106"
                           z3="10.05043"
                           zFract="0.4580406"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09627"
                           xFract="0.9572325"
                           y3="1.99306"
                           yFract="0.44437161"
                           z3="8.65474"
                           zFract="0.38714796"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23447"
                           xFract="0.91812815"
                           y3="4.32645"
                           yFract="0.96462302"
                           z3="8.75433"
                           zFract="0.38466228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08081"
                           xFract="0.14383953"
                           y3="0.58627"
                           yFract="0.13071445"
                           z3="5.3245"
                           zFract="0.24695017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37836"
                           xFract="0.14368859"
                           y3="2.84631"
                           yFract="0.63461178"
                           z3="5.48223"
                           zFract="0.24686846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66351"
                           xFract="0.6409015"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.53848"
                           zFract="0.24955301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93474"
                           xFract="0.63663504"
                           y3="2.8578"
                           yFract="0.63717359"
                           z3="5.67483"
                           zFract="0.24855382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28404"
                           xFract="0.30129972"
                           y3="1.2630"
                           yFract="0.28159782"
                           z3="7.54687"
                           zFract="0.34713186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53442"
                           xFract="0.29318893"
                           y3="3.5126"
                           yFract="0.78316745"
                           z3="7.87329"
                           zFract="0.35515736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84698"
                           xFract="0.78840088"
                           y3="1.33854"
                           yFract="0.29844018"
                           z3="7.72348"
                           zFract="0.34793739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09102"
                           xFract="0.78714638"
                           y3="3.51537"
                           yFract="0.78378505"
                           z3="7.86367"
                           zFract="0.34732205"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69935"
                           xFract="0.35514591"
                           y3="3.24184"
                           yFract="0.72279894"
                           z3="10.02639"
                           zFract="0.45665143"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07497"
                           xFract="0.95457394"
                           y3="1.97992"
                           yFract="0.44144192"
                           z3="8.67279"
                           zFract="0.38808241"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.14912"
                           xFract="0.89723056"
                           y3="4.36604"
                           yFract="0.97344999"
                           z3="8.77364"
                           zFract="0.38575289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08299"
                           xFract="0.14471524"
                           y3="0.58218"
                           yFract="0.12980255"
                           z3="5.33812"
                           zFract="0.24759289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38276"
                           xFract="0.14445816"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.4953"
                           zFract="0.24747079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66764"
                           xFract="0.64164775"
                           y3="0.60699"
                           yFract="0.13533417"
                           z3="5.53812"
                           zFract="0.24952333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.6349432"
                           y3="2.86238"
                           yFract="0.63819474"
                           z3="5.68486"
                           zFract="0.24903674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27712"
                           xFract="0.29896344"
                           y3="1.27199"
                           yFract="0.28360222"
                           z3="7.55074"
                           zFract="0.34731928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5094"
                           xFract="0.28619723"
                           y3="3.5320"
                           yFract="0.78749287"
                           z3="7.87138"
                           zFract="0.3551071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83124"
                           xFract="0.78521905"
                           y3="1.33979"
                           yFract="0.29871887"
                           z3="7.71517"
                           zFract="0.34758891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07919"
                           xFract="0.78492038"
                           y3="3.51482"
                           yFract="0.78366242"
                           z3="7.8568"
                           zFract="0.34703319"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.76493"
                           xFract="0.37222582"
                           y3="3.20221"
                           yFract="0.71396306"
                           z3="10.04131"
                           zFract="0.45723186"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08702"
                           xFract="0.9576288"
                           y3="1.97339"
                           yFract="0.439986"
                           z3="8.67625"
                           zFract="0.38822169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.11867"
                           xFract="0.88926349"
                           y3="4.38477"
                           yFract="0.97762602"
                           z3="8.78273"
                           zFract="0.38623807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08621"
                           xFract="0.1460119"
                           y3="0.57611"
                           yFract="0.12844918"
                           z3="5.35831"
                           zFract="0.24854568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3893"
                           xFract="0.14560147"
                           y3="2.84813"
                           yFract="0.63501757"
                           z3="5.51467"
                           zFract="0.24836339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67377"
                           xFract="0.64275511"
                           y3="0.60769"
                           yFract="0.13549024"
                           z3="5.53758"
                           zFract="0.24947901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91955"
                           xFract="0.63243559"
                           y3="2.86917"
                           yFract="0.63970864"
                           z3="5.69975"
                           zFract="0.24975363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26686"
                           xFract="0.29549831"
                           y3="1.28533"
                           yFract="0.2865765"
                           z3="7.55647"
                           zFract="0.34759677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4723"
                           xFract="0.27582836"
                           y3="3.56078"
                           yFract="0.79390964"
                           z3="7.86855"
                           zFract="0.35503265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80792"
                           xFract="0.78050404"
                           y3="1.34165"
                           yFract="0.29913358"
                           z3="7.70285"
                           zFract="0.34707221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06166"
                           xFract="0.78162128"
                           y3="3.51401"
                           yFract="0.78348182"
                           z3="7.84661"
                           zFract="0.34660467"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.86217"
                           xFract="0.39755338"
                           y3="3.14343"
                           yFract="0.7008575"
                           z3="10.06343"
                           zFract="0.45809239"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10487"
                           xFract="0.9621548"
                           y3="1.96371"
                           yFract="0.43782775"
                           z3="8.68139"
                           zFract="0.38842869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07351"
                           xFract="0.87744633"
                           y3="4.41256"
                           yFract="0.98382206"
                           z3="8.79622"
                           zFract="0.38695801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08812"
                           xFract="0.14570479"
                           y3="0.5822"
                           yFract="0.12980701"
                           z3="5.36848"
                           zFract="0.24900951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38671"
                           xFract="0.1451785"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.52297"
                           zFract="0.24876337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67242"
                           xFract="0.64244858"
                           y3="0.6081"
                           yFract="0.13558166"
                           z3="5.52741"
                           zFract="0.24900271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91557"
                           xFract="0.63133962"
                           y3="2.87211"
                           yFract="0.64036414"
                           z3="5.69541"
                           zFract="0.24955557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25055"
                           xFract="0.29139664"
                           y3="1.29387"
                           yFract="0.28848058"
                           z3="7.5614"
                           zFract="0.34786202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44975"
                           xFract="0.26982617"
                           y3="3.57557"
                           yFract="0.79720721"
                           z3="7.88112"
                           zFract="0.35566569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79505"
                           xFract="0.77793815"
                           y3="1.34235"
                           yFract="0.29928965"
                           z3="7.71677"
                           zFract="0.3477645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05254"
                           xFract="0.77957824"
                           y3="3.51653"
                           yFract="0.78404368"
                           z3="7.86522"
                           zFract="0.34750423"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.91976"
                           xFract="0.41236669"
                           y3="3.1103"
                           yFract="0.69347085"
                           z3="10.04251"
                           zFract="0.45699517"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12303"
                           xFract="0.96628761"
                           y3="1.95811"
                           yFract="0.43657918"
                           z3="8.67141"
                           zFract="0.38791509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.05492"
                           xFract="0.87301049"
                           y3="4.42014"
                           yFract="0.98551209"
                           z3="8.80891"
                           zFract="0.38759732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0906"
                           xFract="0.14530464"
                           y3="0.59012"
                           yFract="0.13157285"
                           z3="5.38168"
                           zFract="0.2496115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38334"
                           xFract="0.14462693"
                           y3="2.84653"
                           yFract="0.63466083"
                           z3="5.53376"
                           zFract="0.24928334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67067"
                           xFract="0.64205139"
                           y3="0.60863"
                           yFract="0.13569983"
                           z3="5.5142"
                           zFract="0.24838403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9104"
                           xFract="0.62991696"
                           y3="2.87592"
                           yFract="0.64121361"
                           z3="5.68978"
                           zFract="0.24929867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22937"
                           xFract="0.28607025"
                           y3="1.30496"
                           yFract="0.2909532"
                           z3="7.5678"
                           zFract="0.34820637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42048"
                           xFract="0.26203504"
                           y3="3.59477"
                           yFract="0.80148803"
                           z3="7.89744"
                           zFract="0.35648756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77834"
                           xFract="0.77460656"
                           y3="1.34326"
                           yFract="0.29949254"
                           z3="7.73484"
                           zFract="0.34866319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04071"
                           xFract="0.77692688"
                           y3="3.51981"
                           yFract="0.78477499"
                           z3="7.88937"
                           zFract="0.34867155"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.99455"
                           xFract="0.43160478"
                           y3="3.06727"
                           yFract="0.68387691"
                           z3="10.01534"
                           zFract="0.45557018"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14661"
                           xFract="0.97165373"
                           y3="1.95084"
                           yFract="0.43495826"
                           z3="8.65846"
                           zFract="0.38724861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.03079"
                           xFract="0.86725261"
                           y3="4.42998"
                           yFract="0.98770601"
                           z3="8.82538"
                           zFract="0.38842707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08446"
                           xFract="0.14283594"
                           y3="0.60166"
                           yFract="0.1341458"
                           z3="5.3849"
                           zFract="0.24976177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37435"
                           xFract="0.14230805"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.53642"
                           zFract="0.24942597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66601"
                           xFract="0.64122045"
                           y3="0.6080"
                           yFract="0.13555936"
                           z3="5.51438"
                           zFract="0.24840702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90961"
                           xFract="0.62982865"
                           y3="2.87534"
                           yFract="0.6410843"
                           z3="5.69042"
                           zFract="0.2493321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23961"
                           xFract="0.28902618"
                           y3="1.29617"
                           yFract="0.28899338"
                           z3="7.55114"
                           zFract="0.34740599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40734"
                           xFract="0.2588783"
                           y3="3.60032"
                           yFract="0.80272546"
                           z3="7.90958"
                           zFract="0.35708861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75658"
                           xFract="0.76829953"
                           y3="1.36217"
                           yFract="0.30370871"
                           z3="7.75559"
                           zFract="0.34967275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01348"
                           xFract="0.77038309"
                           y3="3.53133"
                           yFract="0.78734348"
                           z3="7.9127"
                           zFract="0.34983088"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05963"
                           xFract="0.44821042"
                           y3="3.03104"
                           yFract="0.67579909"
                           z3="9.9731"
                           zFract="0.4534513"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15054"
                           xFract="0.97236575"
                           y3="1.95127"
                           yFract="0.43505413"
                           z3="8.65652"
                           zFract="0.38714508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.02091"
                           xFract="0.86553466"
                           y3="4.42825"
                           yFract="0.98732029"
                           z3="8.85634"
                           zFract="0.38991822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0815"
                           xFract="0.14164618"
                           y3="0.60722"
                           yFract="0.13538545"
                           z3="5.38645"
                           zFract="0.24983411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37001"
                           xFract="0.14118912"
                           y3="2.85428"
                           yFract="0.63638877"
                           z3="5.5377"
                           zFract="0.24949463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66376"
                           xFract="0.64081989"
                           y3="0.60769"
                           yFract="0.13549024"
                           z3="5.51447"
                           zFract="0.24841827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90923"
                           xFract="0.62978628"
                           y3="2.87506"
                           yFract="0.64102187"
                           z3="5.69073"
                           zFract="0.24934828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24455"
                           xFract="0.29045102"
                           y3="1.29194"
                           yFract="0.28805026"
                           z3="7.54311"
                           zFract="0.34702019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4010"
                           xFract="0.25735606"
                           y3="3.60299"
                           yFract="0.80332076"
                           z3="7.91544"
                           zFract="0.35737874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74609"
                           xFract="0.76525862"
                           y3="1.37129"
                           yFract="0.3057421"
                           z3="7.7656"
                           zFract="0.35015975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00036"
                           xFract="0.76722911"
                           y3="3.53689"
                           yFract="0.78858314"
                           z3="7.92396"
                           zFract="0.35039036"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.09101"
                           xFract="0.45621734"
                           y3="3.01357"
                           yFract="0.67190398"
                           z3="9.95273"
                           zFract="0.45242949"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15243"
                           xFract="0.97270782"
                           y3="1.95148"
                           yFract="0.43510096"
                           z3="8.65559"
                           zFract="0.38709543"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.01615"
                           xFract="0.86470659"
                           y3="4.42742"
                           yFract="0.98713524"
                           z3="8.87126"
                           zFract="0.39063681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06854"
                           xFract="0.13892517"
                           y3="0.60916"
                           yFract="0.13581799"
                           z3="5.38095"
                           zFract="0.24960894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36438"
                           xFract="0.1388379"
                           y3="2.86565"
                           yFract="0.63892382"
                           z3="5.53553"
                           zFract="0.24938957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6620"
                           xFract="0.64048963"
                           y3="0.6076"
                           yFract="0.13547018"
                           z3="5.52579"
                           zFract="0.24895723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90607"
                           xFract="0.62909984"
                           y3="2.87574"
                           yFract="0.64117348"
                           z3="5.7003"
                           zFract="0.24980748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24433"
                           xFract="0.29050955"
                           y3="1.29103"
                           yFract="0.28784737"
                           z3="7.52098"
                           zFract="0.34597892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38327"
                           xFract="0.25319088"
                           y3="3.60963"
                           yFract="0.80480121"
                           z3="7.89449"
                           zFract="0.35643102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74247"
                           xFract="0.7644577"
                           y3="1.3722"
                           yFract="0.30594499"
                           z3="7.7840"
                           zFract="0.35103623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99388"
                           xFract="0.76521556"
                           y3="3.54374"
                           yFract="0.79011041"
                           z3="7.93745"
                           zFract="0.35103367"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.12379"
                           xFract="0.46471594"
                           y3="2.99411"
                           yFract="0.66756519"
                           z3="9.94503"
                           zFract="0.45200435"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15684"
                           xFract="0.97387582"
                           y3="1.94864"
                           yFract="0.43446775"
                           z3="8.64969"
                           zFract="0.38680926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.0236"
                           xFract="0.86654339"
                           y3="4.42385"
                           yFract="0.98633927"
                           z3="8.89122"
                           zFract="0.39156238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05172"
                           xFract="0.1353935"
                           y3="0.61168"
                           yFract="0.13637985"
                           z3="5.3738"
                           zFract="0.24931615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35707"
                           xFract="0.13578539"
                           y3="2.88041"
                           yFract="0.6422147"
                           z3="5.53271"
                           zFract="0.24925305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65971"
                           xFract="0.64005912"
                           y3="0.60749"
                           yFract="0.13544565"
                           z3="5.54049"
                           zFract="0.24965712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90197"
                           xFract="0.62821056"
                           y3="2.87661"
                           yFract="0.64136746"
                           z3="5.71272"
                           zFract="0.25040346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24405"
                           xFract="0.29058536"
                           y3="1.28986"
                           yFract="0.28758651"
                           z3="7.49226"
                           zFract="0.34462755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.36025"
                           xFract="0.24778309"
                           y3="3.61825"
                           yFract="0.80672312"
                           z3="7.86729"
                           zFract="0.35520058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73777"
                           xFract="0.763418"
                           y3="1.37338"
                           yFract="0.30620808"
                           z3="7.80789"
                           zFract="0.35217423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98547"
                           xFract="0.76260121"
                           y3="3.55264"
                           yFract="0.79209475"
                           z3="7.95497"
                           zFract="0.35186913"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16633"
                           xFract="0.47574559"
                           y3="2.96885"
                           yFract="0.66193324"
                           z3="9.93504"
                           zFract="0.45145276"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16256"
                           xFract="0.97539037"
                           y3="1.94496"
                           yFract="0.43364726"
                           z3="8.64203"
                           zFract="0.38643774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.03328"
                           xFract="0.86892903"
                           y3="4.41922"
                           yFract="0.98530697"
                           z3="8.91713"
                           zFract="0.39276383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04141"
                           xFract="0.13290272"
                           y3="0.61616"
                           yFract="0.13737871"
                           z3="5.36255"
                           zFract="0.24880798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34932"
                           xFract="0.13360961"
                           y3="2.88651"
                           yFract="0.64357475"
                           z3="5.52401"
                           zFract="0.24885503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65496"
                           xFract="0.63869211"
                           y3="0.61153"
                           yFract="0.13634641"
                           z3="5.5461"
                           zFract="0.24992859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89443"
                           xFract="0.62636525"
                           y3="2.8801"
                           yFract="0.64214558"
                           z3="5.72601"
                           zFract="0.25104601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22849"
                           xFract="0.28657538"
                           y3="1.29888"
                           yFract="0.2895976"
                           z3="7.47043"
                           zFract="0.34362811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.35529"
                           xFract="0.24712182"
                           y3="3.61557"
                           yFract="0.80612559"
                           z3="7.85486"
                           zFract="0.3546333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73559"
                           xFract="0.76298544"
                           y3="1.37348"
                           yFract="0.30623038"
                           z3="7.83322"
                           zFract="0.35337465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98254"
                           xFract="0.76181707"
                           y3="3.5546"
                           yFract="0.79253175"
                           z3="7.97537"
                           zFract="0.35283616"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18701"
                           xFract="0.48103418"
                           y3="2.95723"
                           yFract="0.65934245"
                           z3="9.91387"
                           zFract="0.45041434"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.17858"
                           xFract="0.97932713"
                           y3="1.9374"
                           yFract="0.43196169"
                           z3="8.6289"
                           zFract="0.38578506"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.04874"
                           xFract="0.87285637"
                           y3="4.41077"
                           yFract="0.98342296"
                           z3="8.93519"
                           zFract="0.39358485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03734"
                           xFract="0.13191929"
                           y3="0.61793"
                           yFract="0.13777335"
                           z3="5.35811"
                           zFract="0.24860742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34626"
                           xFract="0.13275036"
                           y3="2.88892"
                           yFract="0.64411209"
                           z3="5.52057"
                           zFract="0.24869764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65309"
                           xFract="0.63815289"
                           y3="0.61313"
                           yFract="0.13670314"
                           z3="5.54832"
                           zFract="0.25003599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89146"
                           xFract="0.62563891"
                           y3="2.88147"
                           yFract="0.64245104"
                           z3="5.73126"
                           zFract="0.25129982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22235"
                           xFract="0.28499296"
                           y3="1.30244"
                           yFract="0.29039134"
                           z3="7.46182"
                           zFract="0.34323392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.35333"
                           xFract="0.24686062"
                           y3="3.61451"
                           yFract="0.80588925"
                           z3="7.84995"
                           zFract="0.35440922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73474"
                           xFract="0.76281667"
                           y3="1.37352"
                           yFract="0.3062393"
                           z3="7.84322"
                           zFract="0.35384853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98139"
                           xFract="0.76150811"
                           y3="3.55538"
                           yFract="0.79270566"
                           z3="7.98341"
                           zFract="0.35321726"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.19517"
                           xFract="0.48312041"
                           y3="2.95265"
                           yFract="0.65832129"
                           z3="9.90552"
                           zFract="0.45000475"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1849"
                           xFract="0.98087994"
                           y3="1.93442"
                           yFract="0.43129727"
                           z3="8.62373"
                           zFract="0.38552804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.05484"
                           xFract="0.87440552"
                           y3="4.40744"
                           yFract="0.98268051"
                           z3="8.94231"
                           zFract="0.39390852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03931"
                           xFract="0.13192365"
                           y3="0.62132"
                           yFract="0.13852918"
                           z3="5.35472"
                           zFract="0.24843624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34204"
                           xFract="0.13245095"
                           y3="2.88427"
                           yFract="0.64307532"
                           z3="5.51445"
                           zFract="0.24842903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64949"
                           xFract="0.63708151"
                           y3="0.61651"
                           yFract="0.13745675"
                           z3="5.5429"
                           zFract="0.24978518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88749"
                           xFract="0.62454376"
                           y3="2.88442"
                           yFract="0.64310877"
                           z3="5.73482"
                           zFract="0.2514742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22523"
                           xFract="0.28578076"
                           y3="1.30036"
                           yFract="0.28992758"
                           z3="7.45411"
                           zFract="0.34286556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.36532"
                           xFract="0.24981169"
                           y3="3.60881"
                           yFract="0.80461838"
                           z3="7.85285"
                           zFract="0.35452088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72699"
                           xFract="0.76187257"
                           y3="1.36853"
                           yFract="0.30512673"
                           z3="7.84692"
                           zFract="0.35405368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98353"
                           xFract="0.76137652"
                           y3="3.56029"
                           yFract="0.79380039"
                           z3="7.98962"
                           zFract="0.35349569"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18617"
                           xFract="0.48073184"
                           y3="2.95849"
                           yFract="0.65962338"
                           z3="9.89748"
                           zFract="0.44964188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19043"
                           xFract="0.98205345"
                           y3="1.93348"
                           yFract="0.43108769"
                           z3="8.62709"
                           zFract="0.38567208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06347"
                           xFract="0.87684472"
                           y3="4.4005"
                           yFract="0.98113317"
                           z3="8.94025"
                           zFract="0.39379808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04033"
                           xFract="0.13192426"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.35295"
                           zFract="0.24834689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33982"
                           xFract="0.13229164"
                           y3="2.88184"
                           yFract="0.64253353"
                           z3="5.51125"
                           zFract="0.24828861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.63652259"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.54006"
                           zFract="0.24965376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88542"
                           xFract="0.62397253"
                           y3="2.88596"
                           yFract="0.64345213"
                           z3="5.73669"
                           zFract="0.25156577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22674"
                           xFract="0.28619374"
                           y3="1.29927"
                           yFract="0.28968456"
                           z3="7.45007"
                           zFract="0.34267254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37159"
                           xFract="0.25135483"
                           y3="3.60583"
                           yFract="0.80395396"
                           z3="7.85437"
                           zFract="0.35457943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72294"
                           xFract="0.76137835"
                           y3="1.36593"
                           yFract="0.30454704"
                           z3="7.84886"
                           zFract="0.35416118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98466"
                           xFract="0.76130955"
                           y3="3.56286"
                           yFract="0.79437339"
                           z3="7.99287"
                           zFract="0.35364137"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.18146"
                           xFract="0.47948141"
                           y3="2.96155"
                           yFract="0.66030563"
                           z3="9.89327"
                           zFract="0.44945186"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19333"
                           xFract="0.98266852"
                           y3="1.93299"
                           yFract="0.43097844"
                           z3="8.62885"
                           zFract="0.38574751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06799"
                           xFract="0.87812172"
                           y3="4.39687"
                           yFract="0.98032383"
                           z3="8.93918"
                           zFract="0.39374065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03697"
                           xFract="0.13125691"
                           y3="0.62325"
                           yFract="0.13895949"
                           z3="5.35058"
                           zFract="0.24824457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3354"
                           xFract="0.13135494"
                           y3="2.88258"
                           yFract="0.64269852"
                           z3="5.50717"
                           zFract="0.24810776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64846"
                           xFract="0.63660917"
                           y3="0.61897"
                           yFract="0.13800523"
                           z3="5.53235"
                           zFract="0.24928661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88171"
                           xFract="0.62299984"
                           y3="2.88826"
                           yFract="0.64396493"
                           z3="5.74112"
                           zFract="0.25178151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22297"
                           xFract="0.28534605"
                           y3="1.30034"
                           yFract="0.28992312"
                           z3="7.44647"
                           zFract="0.34251189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37882"
                           xFract="0.25293252"
                           y3="3.60421"
                           yFract="0.80359277"
                           z3="7.84641"
                           zFract="0.35418596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72607"
                           xFract="0.7623222"
                           y3="1.36288"
                           yFract="0.30386701"
                           z3="7.85062"
                           zFract="0.35424023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98961"
                           xFract="0.76281407"
                           y3="3.55793"
                           yFract="0.7932742"
                           z3="7.99501"
                           zFract="0.35373622"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16966"
                           xFract="0.47651043"
                           y3="2.96776"
                           yFract="0.66169021"
                           z3="9.8958"
                           zFract="0.44959483"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19918"
                           xFract="0.98395943"
                           y3="1.93155"
                           yFract="0.43065737"
                           z3="8.6296"
                           zFract="0.3857684"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.08096"
                           xFract="0.88160544"
                           y3="4.38808"
                           yFract="0.97836401"
                           z3="8.93755"
                           zFract="0.39364105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03429"
                           xFract="0.13072435"
                           y3="0.62338"
                           yFract="0.13898848"
                           z3="5.34868"
                           zFract="0.2481625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33187"
                           xFract="0.13060697"
                           y3="2.88317"
                           yFract="0.64283007"
                           z3="5.50391"
                           zFract="0.24796325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64913"
                           xFract="0.63667762"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.52621"
                           zFract="0.24899426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87876"
                           xFract="0.62222628"
                           y3="2.89009"
                           yFract="0.64437295"
                           z3="5.74466"
                           zFract="0.25195388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21997"
                           xFract="0.28467055"
                           y3="1.3012"
                           yFract="0.29011487"
                           z3="7.4436"
                           zFract="0.34238379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38459"
                           xFract="0.2541913"
                           y3="3.60292"
                           yFract="0.80330515"
                           z3="7.84008"
                           zFract="0.35387301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72857"
                           xFract="0.76307541"
                           y3="1.36045"
                           yFract="0.30332522"
                           z3="7.85202"
                           zFract="0.35430308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99356"
                           xFract="0.76401531"
                           y3="3.55399"
                           yFract="0.79239574"
                           z3="7.99671"
                           zFract="0.35381156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16025"
                           xFract="0.47414145"
                           y3="2.97271"
                           yFract="0.66279386"
                           z3="9.89782"
                           zFract="0.44970895"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20384"
                           xFract="0.98498695"
                           y3="1.93041"
                           yFract="0.4304032"
                           z3="8.6302"
                           zFract="0.38578514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.0913"
                           xFract="0.8843819"
                           y3="4.38108"
                           yFract="0.9768033"
                           z3="8.93625"
                           zFract="0.39356161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02926"
                           xFract="0.12982854"
                           y3="0.62269"
                           yFract="0.13883464"
                           z3="5.3472"
                           zFract="0.24810839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32924"
                           xFract="0.12981752"
                           y3="2.8857"
                           yFract="0.64339416"
                           z3="5.50351"
                           zFract="0.24794776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64726"
                           xFract="0.63629943"
                           y3="0.61967"
                           yFract="0.1381613"
                           z3="5.52815"
                           zFract="0.24909088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87729"
                           xFract="0.62196652"
                           y3="2.88987"
                           yFract="0.6443239"
                           z3="5.74578"
                           zFract="0.25201129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22869"
                           xFract="0.28686949"
                           y3="1.29658"
                           yFract="0.2890848"
                           z3="7.43756"
                           zFract="0.34208156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38679"
                           xFract="0.25466105"
                           y3="3.60252"
                           yFract="0.80321597"
                           z3="7.82816"
                           zFract="0.35330531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73335"
                           xFract="0.76436936"
                           y3="1.35712"
                           yFract="0.30258276"
                           z3="7.85271"
                           zFract="0.35432738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9983"
                           xFract="0.76516603"
                           y3="3.55188"
                           yFract="0.7919253"
                           z3="7.99531"
                           zFract="0.35373539"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15237"
                           xFract="0.4722604"
                           y3="2.97593"
                           yFract="0.66351179"
                           z3="9.90311"
                           zFract="0.44997574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20109"
                           xFract="0.984372"
                           y3="1.93116"
                           yFract="0.43057042"
                           z3="8.63621"
                           zFract="0.38607519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.10393"
                           xFract="0.88757998"
                           y3="4.37427"
                           yFract="0.97528494"
                           z3="8.93239"
                           zFract="0.39335454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02942"
                           xFract="0.12985725"
                           y3="0.62271"
                           yFract="0.13883909"
                           z3="5.34725"
                           zFract="0.24811025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32932"
                           xFract="0.12984187"
                           y3="2.88562"
                           yFract="0.64337632"
                           z3="5.50352"
                           zFract="0.24794813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64732"
                           xFract="0.63631214"
                           y3="0.61966"
                           yFract="0.13815907"
                           z3="5.52809"
                           zFract="0.24908789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87734"
                           xFract="0.62197618"
                           y3="2.88987"
                           yFract="0.6443239"
                           z3="5.74575"
                           zFract="0.25200973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22842"
                           xFract="0.28680174"
                           y3="1.29672"
                           yFract="0.28911601"
                           z3="7.43775"
                           zFract="0.34209107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38673"
                           xFract="0.25464834"
                           y3="3.60253"
                           yFract="0.8032182"
                           z3="7.82853"
                           zFract="0.35332291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7332"
                           xFract="0.76432925"
                           y3="1.35722"
                           yFract="0.30260506"
                           z3="7.85269"
                           zFract="0.3543267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99816"
                           xFract="0.7651323"
                           y3="3.55194"
                           yFract="0.79193868"
                           z3="7.99535"
                           zFract="0.35373758"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15262"
                           xFract="0.47231983"
                           y3="2.97583"
                           yFract="0.66348949"
                           z3="9.90294"
                           zFract="0.44996717"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20118"
                           xFract="0.98439162"
                           y3="1.93114"
                           yFract="0.43056596"
                           z3="8.63603"
                           zFract="0.38606648"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.10354"
                           xFract="0.88748125"
                           y3="4.37448"
                           yFract="0.97533176"
                           z3="8.93251"
                           zFract="0.39336097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02746"
                           xFract="0.12940058"
                           y3="0.62341"
                           yFract="0.13899517"
                           z3="5.34639"
                           zFract="0.24807419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32807"
                           xFract="0.12953913"
                           y3="2.88617"
                           yFract="0.64349895"
                           z3="5.50375"
                           zFract="0.24796166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64497"
                           xFract="0.63590002"
                           y3="0.61928"
                           yFract="0.13807434"
                           z3="5.53109"
                           zFract="0.24923676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87762"
                           xFract="0.6222069"
                           y3="2.88828"
                           yFract="0.64396939"
                           z3="5.74374"
                           zFract="0.25191681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22998"
                           xFract="0.28718885"
                           y3="1.29595"
                           yFract="0.28894433"
                           z3="7.44084"
                           zFract="0.34223354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3901"
                           xFract="0.25562749"
                           y3="3.59958"
                           yFract="0.80256047"
                           z3="7.82485"
                           zFract="0.3531446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7388"
                           xFract="0.7653708"
                           y3="1.35759"
                           yFract="0.30268755"
                           z3="7.85455"
                           zFract="0.35439763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00057"
                           xFract="0.76588254"
                           y3="3.54938"
                           yFract="0.7913679"
                           z3="7.99398"
                           zFract="0.35367031"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14829"
                           xFract="0.47139387"
                           y3="2.97663"
                           yFract="0.66366786"
                           z3="9.90128"
                           zFract="0.44990006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20172"
                           xFract="0.98469038"
                           y3="1.92939"
                           yFract="0.43017578"
                           z3="8.63674"
                           zFract="0.38610132"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.11182"
                           xFract="0.88952071"
                           y3="4.37053"
                           yFract="0.97445107"
                           z3="8.9281"
                           zFract="0.39313575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02561"
                           xFract="0.12897073"
                           y3="0.62406"
                           yFract="0.13914009"
                           z3="5.34558"
                           zFract="0.24804025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32691"
                           xFract="0.12925711"
                           y3="2.88669"
                           yFract="0.64361489"
                           z3="5.50396"
                           zFract="0.24797404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64277"
                           xFract="0.63551357"
                           y3="0.61893"
                           yFract="0.13799631"
                           z3="5.53392"
                           zFract="0.24937712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87789"
                           xFract="0.62242459"
                           y3="2.88679"
                           yFract="0.64363718"
                           z3="5.74185"
                           zFract="0.25182941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23145"
                           xFract="0.28755412"
                           y3="1.29522"
                           yFract="0.28878157"
                           z3="7.44375"
                           zFract="0.34236773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39328"
                           xFract="0.25654992"
                           y3="3.59681"
                           yFract="0.80194287"
                           z3="7.8214"
                           zFract="0.35297739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74407"
                           xFract="0.76635078"
                           y3="1.35794"
                           yFract="0.30276559"
                           z3="7.85631"
                           zFract="0.35446482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00283"
                           xFract="0.76658601"
                           y3="3.54698"
                           yFract="0.7908328"
                           z3="7.99269"
                           zFract="0.35360697"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14423"
                           xFract="0.47052455"
                           y3="2.97739"
                           yFract="0.66383731"
                           z3="9.89972"
                           zFract="0.44983695"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20224"
                           xFract="0.98497416"
                           y3="1.92774"
                           yFract="0.4298079"
                           z3="8.63741"
                           zFract="0.38613417"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.1196"
                           xFract="0.89143686"
                           y3="4.36682"
                           yFract="0.97362389"
                           z3="8.92395"
                           zFract="0.39292383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02727"
                           xFract="0.12921058"
                           y3="0.62479"
                           yFract="0.13930285"
                           z3="5.34713"
                           zFract="0.24810732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32688"
                           xFract="0.12948232"
                           y3="2.88461"
                           yFract="0.64315113"
                           z3="5.50416"
                           zFract="0.24798703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64108"
                           xFract="0.63522239"
                           y3="0.61861"
                           yFract="0.13792496"
                           z3="5.53458"
                           zFract="0.24941365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87749"
                           xFract="0.62244499"
                           y3="2.88591"
                           yFract="0.64344098"
                           z3="5.73836"
                           zFract="0.25166748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2332"
                           xFract="0.28810014"
                           y3="1.29335"
                           yFract="0.28836464"
                           z3="7.44867"
                           zFract="0.34259778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39857"
                           xFract="0.25790138"
                           y3="3.59385"
                           yFract="0.80128291"
                           z3="7.81878"
                           zFract="0.35284353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74426"
                           xFract="0.76677178"
                           y3="1.35448"
                           yFract="0.30199415"
                           z3="7.85656"
                           zFract="0.35448184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00694"
                           xFract="0.76719734"
                           y3="3.54863"
                           yFract="0.79120068"
                           z3="7.99126"
                           zFract="0.35352494"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14321"
                           xFract="0.47057169"
                           y3="2.97519"
                           yFract="0.6633468"
                           z3="9.89772"
                           zFract="0.44974927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20526"
                           xFract="0.98577903"
                           y3="1.92575"
                           yFract="0.42936421"
                           z3="8.6400"
                           zFract="0.38625089"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.12584"
                           xFract="0.8930164"
                           y3="4.36346"
                           yFract="0.97287475"
                           z3="8.91709"
                           zFract="0.39258799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02751"
                           xFract="0.12924476"
                           y3="0.6249"
                           yFract="0.13932738"
                           z3="5.34736"
                           zFract="0.24811729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32688"
                           xFract="0.12951675"
                           y3="2.8843"
                           yFract="0.64308201"
                           z3="5.50419"
                           zFract="0.24798896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64083"
                           xFract="0.63517961"
                           y3="0.61856"
                           yFract="0.13791381"
                           z3="5.53468"
                           zFract="0.24941917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87743"
                           xFract="0.62244783"
                           y3="2.88578"
                           yFract="0.64341199"
                           z3="5.73784"
                           zFract="0.25164335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23346"
                           xFract="0.2881815"
                           y3="1.29307"
                           yFract="0.28830221"
                           z3="7.44939"
                           zFract="0.34263144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39935"
                           xFract="0.25810104"
                           y3="3.59341"
                           yFract="0.80118481"
                           z3="7.81839"
                           zFract="0.35282363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74429"
                           xFract="0.76683422"
                           y3="1.35397"
                           yFract="0.30188044"
                           z3="7.85659"
                           zFract="0.35448402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00755"
                           xFract="0.76728862"
                           y3="3.54887"
                           yFract="0.79125419"
                           z3="7.99104"
                           zFract="0.3535124"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14306"
                           xFract="0.47057934"
                           y3="2.97486"
                           yFract="0.66327322"
                           z3="9.89742"
                           zFract="0.44973611"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20571"
                           xFract="0.98589935"
                           y3="1.92545"
                           yFract="0.42929732"
                           z3="8.64039"
                           zFract="0.38626848"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.12677"
                           xFract="0.89325172"
                           y3="4.36296"
                           yFract="0.97276327"
                           z3="8.91607"
                           zFract="0.39253804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02976"
                           xFract="0.12973528"
                           y3="0.6244"
                           yFract="0.1392159"
                           z3="5.34982"
                           zFract="0.24822762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32775"
                           xFract="0.12994372"
                           y3="2.88197"
                           yFract="0.64256252"
                           z3="5.5046"
                           zFract="0.24800968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64198"
                           xFract="0.63547413"
                           y3="0.61791"
                           yFract="0.13776889"
                           z3="5.53309"
                           zFract="0.24934197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87781"
                           xFract="0.62260348"
                           y3="2.88504"
                           yFract="0.643247"
                           z3="5.73621"
                           zFract="0.25156664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2347"
                           xFract="0.28856672"
                           y3="1.29176"
                           yFract="0.28801013"
                           z3="7.45275"
                           zFract="0.34278847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40565"
                           xFract="0.25961222"
                           y3="3.59077"
                           yFract="0.80059619"
                           z3="7.81523"
                           zFract="0.35266087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74519"
                           xFract="0.76691493"
                           y3="1.35481"
                           yFract="0.30206773"
                           z3="7.85458"
                           zFract="0.35438525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00927"
                           xFract="0.76797099"
                           y3="3.54572"
                           yFract="0.79055187"
                           z3="7.98792"
                           zFract="0.35336559"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14565"
                           xFract="0.47168535"
                           y3="2.96941"
                           yFract="0.66205809"
                           z3="9.89681"
                           zFract="0.44970897"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20743"
                           xFract="0.9862452"
                           y3="1.92533"
                           yFract="0.42927057"
                           z3="8.6434"
                           zFract="0.38640564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.13143"
                           xFract="0.89452581"
                           y3="4.3596"
                           yFract="0.97201413"
                           z3="8.91236"
                           zFract="0.39235528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03078"
                           xFract="0.12995691"
                           y3="0.62418"
                           yFract="0.13916685"
                           z3="5.35092"
                           zFract="0.24827691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32815"
                           xFract="0.13013767"
                           y3="2.88092"
                           yFract="0.64232841"
                           z3="5.50479"
                           zFract="0.24801923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64249"
                           xFract="0.63560604"
                           y3="0.61761"
                           yFract="0.137702"
                           z3="5.53237"
                           zFract="0.24930705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87798"
                           xFract="0.62267411"
                           y3="2.8847"
                           yFract="0.6431712"
                           z3="5.73547"
                           zFract="0.25153182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23526"
                           xFract="0.28874162"
                           y3="1.29116"
                           yFract="0.28787636"
                           z3="7.45426"
                           zFract="0.34285906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40849"
                           xFract="0.26029344"
                           y3="3.58958"
                           yFract="0.80033087"
                           z3="7.8138"
                           zFract="0.35258724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7456"
                           xFract="0.76695199"
                           y3="1.35519"
                           yFract="0.30215245"
                           z3="7.85367"
                           zFract="0.35434052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01005"
                           xFract="0.76828061"
                           y3="3.54429"
                           yFract="0.79023304"
                           z3="7.98651"
                           zFract="0.35329925"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14682"
                           xFract="0.47218476"
                           y3="2.96695"
                           yFract="0.66150961"
                           z3="9.89653"
                           zFract="0.4496965"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20821"
                           xFract="0.98640266"
                           y3="1.92527"
                           yFract="0.42925719"
                           z3="8.64476"
                           zFract="0.38646762"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.13354"
                           xFract="0.89510366"
                           y3="4.35807"
                           yFract="0.971673"
                           z3="8.91068"
                           zFract="0.39227254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03167"
                           xFract="0.13029668"
                           y3="0.62267"
                           yFract="0.13883018"
                           z3="5.35194"
                           zFract="0.24832496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32963"
                           xFract="0.13055596"
                           y3="2.87973"
                           yFract="0.64206309"
                           z3="5.5049"
                           zFract="0.24802214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64519"
                           xFract="0.6362713"
                           y3="0.61632"
                           yFract="0.13741438"
                           z3="5.53174"
                           zFract="0.24927171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8801"
                           xFract="0.62318059"
                           y3="2.88383"
                           yFract="0.64297722"
                           z3="5.73428"
                           zFract="0.25147105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23724"
                           xFract="0.28926435"
                           y3="1.2899"
                           yFract="0.28759543"
                           z3="7.45552"
                           zFract="0.34291486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4115"
                           xFract="0.26090867"
                           y3="3.58928"
                           yFract="0.80026398"
                           z3="7.81256"
                           zFract="0.35252059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74832"
                           xFract="0.76778104"
                           y3="1.35246"
                           yFract="0.30154377"
                           z3="7.85273"
                           zFract="0.35429291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01467"
                           xFract="0.76950142"
                           y3="3.54134"
                           yFract="0.78957531"
                           z3="7.98373"
                           zFract="0.35315977"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14981"
                           xFract="0.47353469"
                           y3="2.9600"
                           yFract="0.65996005"
                           z3="9.89512"
                           zFract="0.449633"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20926"
                           xFract="0.98658677"
                           y3="1.92544"
                           yFract="0.42929509"
                           z3="8.6470"
                           zFract="0.38656992"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.13733"
                           xFract="0.89612736"
                           y3="4.35545"
                           yFract="0.97108884"
                           z3="8.90649"
                           zFract="0.39206842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03297"
                           xFract="0.13078901"
                           y3="0.6205"
                           yFract="0.13834635"
                           z3="5.35342"
                           zFract="0.24839461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33176"
                           xFract="0.13115989"
                           y3="2.8780"
                           yFract="0.64167737"
                           z3="5.50507"
                           zFract="0.2480269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64908"
                           xFract="0.63722882"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.53084"
                           zFract="0.24922114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88316"
                           xFract="0.62391211"
                           y3="2.88257"
                           yFract="0.64269629"
                           z3="5.73256"
                           zFract="0.25138323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24011"
                           xFract="0.29002245"
                           y3="1.28807"
                           yFract="0.28718741"
                           z3="7.45733"
                           zFract="0.34299497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41583"
                           xFract="0.26179466"
                           y3="3.58884"
                           yFract="0.80016588"
                           z3="7.81077"
                           zFract="0.35242443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75224"
                           xFract="0.76897537"
                           y3="1.34853"
                           yFract="0.30066754"
                           z3="7.85139"
                           zFract="0.35422498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02131"
                           xFract="0.77125825"
                           y3="3.53708"
                           yFract="0.7886255"
                           z3="7.97973"
                           zFract="0.35295913"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15412"
                           xFract="0.47548079"
                           y3="2.94998"
                           yFract="0.65772599"
                           z3="9.89308"
                           zFract="0.44954111"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21078"
                           xFract="0.98685287"
                           y3="1.92569"
                           yFract="0.42935083"
                           z3="8.65022"
                           zFract="0.38671694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.14279"
                           xFract="0.89760386"
                           y3="4.35166"
                           yFract="0.97024383"
                           z3="8.90046"
                           zFract="0.39177469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03262"
                           xFract="0.13065582"
                           y3="0.62109"
                           yFract="0.1384779"
                           z3="5.35302"
                           zFract="0.24837577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33118"
                           xFract="0.13099556"
                           y3="2.87847"
                           yFract="0.64178216"
                           z3="5.50502"
                           zFract="0.24802543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64803"
                           xFract="0.63697029"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.53108"
                           zFract="0.24923465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88233"
                           xFract="0.62371278"
                           y3="2.88292"
                           yFract="0.64277433"
                           z3="5.73303"
                           zFract="0.2514072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23933"
                           xFract="0.28981612"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.45684"
                           zFract="0.34297328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41465"
                           xFract="0.2615532"
                           y3="3.58896"
                           yFract="0.80019264"
                           z3="7.81126"
                           zFract="0.35245074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75118"
                           xFract="0.7686516"
                           y3="1.3496"
                           yFract="0.30090611"
                           z3="7.85176"
                           zFract="0.3542437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01951"
                           xFract="0.77078142"
                           y3="3.53824"
                           yFract="0.78888413"
                           z3="7.98082"
                           zFract="0.35301377"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15295"
                           xFract="0.47495139"
                           y3="2.95271"
                           yFract="0.65833467"
                           z3="9.89363"
                           zFract="0.44956586"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21037"
                           xFract="0.98678138"
                           y3="1.92562"
                           yFract="0.42933522"
                           z3="8.64935"
                           zFract="0.38667721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.1413"
                           xFract="0.89720141"
                           y3="4.35269"
                           yFract="0.97047348"
                           z3="8.9021"
                           zFract="0.39185459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03407"
                           xFract="0.13107053"
                           y3="0.61988"
                           yFract="0.13820812"
                           z3="5.35226"
                           zFract="0.24833778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33351"
                           xFract="0.13160817"
                           y3="2.87701"
                           yFract="0.64145664"
                           z3="5.50441"
                           zFract="0.24799238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64927"
                           xFract="0.63731775"
                           y3="0.6140"
                           yFract="0.13689712"
                           z3="5.53193"
                           zFract="0.24927277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88452"
                           xFract="0.62426056"
                           y3="2.8818"
                           yFract="0.64252461"
                           z3="5.73267"
                           zFract="0.25138578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24172"
                           xFract="0.29041478"
                           y3="1.28734"
                           yFract="0.28702465"
                           z3="7.45708"
                           zFract="0.34297976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41823"
                           xFract="0.26240081"
                           y3="3.58756"
                           yFract="0.79988049"
                           z3="7.81198"
                           zFract="0.35247669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75456"
                           xFract="0.76942389"
                           y3="1.34853"
                           yFract="0.30066754"
                           z3="7.85124"
                           zFract="0.35421122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02255"
                           xFract="0.77157905"
                           y3="3.53635"
                           yFract="0.78846274"
                           z3="7.97758"
                           zFract="0.35285539"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15524"
                           xFract="0.47616155"
                           y3="2.9458"
                           yFract="0.65679402"
                           z3="9.89123"
                           zFract="0.44945764"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21287"
                           xFract="0.98740464"
                           y3="1.92436"
                           yFract="0.4290543"
                           z3="8.64935"
                           zFract="0.38667211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.14452"
                           xFract="0.89811269"
                           y3="4.35009"
                           yFract="0.96989378"
                           z3="8.9003"
                           zFract="0.39176477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03718"
                           xFract="0.13195833"
                           y3="0.6173"
                           yFract="0.13763288"
                           z3="5.35065"
                           zFract="0.2482572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33847"
                           xFract="0.13291137"
                           y3="2.87391"
                           yFract="0.64076546"
                           z3="5.50309"
                           zFract="0.24792101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65192"
                           xFract="0.63806108"
                           y3="0.61192"
                           yFract="0.13643336"
                           z3="5.53373"
                           zFract="0.24935347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8892"
                           xFract="0.62542856"
                           y3="2.87943"
                           yFract="0.6419962"
                           z3="5.73191"
                           zFract="0.2513404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24681"
                           xFract="0.29168981"
                           y3="1.28472"
                           yFract="0.2864405"
                           z3="7.45758"
                           zFract="0.34299302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42587"
                           xFract="0.26421103"
                           y3="3.58456"
                           yFract="0.79921162"
                           z3="7.81353"
                           zFract="0.35253274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76177"
                           xFract="0.77107213"
                           y3="1.34624"
                           yFract="0.30015696"
                           z3="7.85014"
                           zFract="0.35414237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02905"
                           xFract="0.77328327"
                           y3="3.53232"
                           yFract="0.78756421"
                           z3="7.97068"
                           zFract="0.35251804"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16013"
                           xFract="0.47874288"
                           y3="2.93107"
                           yFract="0.65350983"
                           z3="9.88612"
                           zFract="0.44922719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21821"
                           xFract="0.98873466"
                           y3="1.92168"
                           yFract="0.42845676"
                           z3="8.64935"
                           zFract="0.38666117"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.15138"
                           xFract="0.90005532"
                           y3="4.34454"
                           yFract="0.96865636"
                           z3="8.89648"
                           zFract="0.39157413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04019"
                           xFract="0.13264687"
                           y3="0.61634"
                           yFract="0.13741884"
                           z3="5.35002"
                           zFract="0.24822042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34188"
                           xFract="0.13376054"
                           y3="2.8722"
                           yFract="0.6403842"
                           z3="5.50182"
                           zFract="0.24785415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65343"
                           xFract="0.63848073"
                           y3="0.61077"
                           yFract="0.13617696"
                           z3="5.5337"
                           zFract="0.24934962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8908"
                           xFract="0.62594779"
                           y3="2.87754"
                           yFract="0.64157481"
                           z3="5.73133"
                           zFract="0.25131159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25128"
                           xFract="0.29275502"
                           y3="1.28291"
                           yFract="0.28603694"
                           z3="7.45604"
                           zFract="0.34291054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42916"
                           xFract="0.26505032"
                           y3="3.58273"
                           yFract="0.7988036"
                           z3="7.81298"
                           zFract="0.35250037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76509"
                           xFract="0.77200496"
                           y3="1.34362"
                           yFract="0.29957281"
                           z3="7.85085"
                           zFract="0.35417064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03392"
                           xFract="0.77417703"
                           y3="3.53275"
                           yFract="0.78766008"
                           z3="7.96751"
                           zFract="0.3523538"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16125"
                           xFract="0.4799201"
                           y3="2.92242"
                           yFract="0.65158123"
                           z3="9.8871"
                           zFract="0.44928461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.22433"
                           xFract="0.99029212"
                           y3="1.91831"
                           yFract="0.42770539"
                           z3="8.64637"
                           zFract="0.38650864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.15454"
                           xFract="0.90099276"
                           y3="4.3416"
                           yFract="0.96800086"
                           z3="8.89629"
                           zFract="0.39156097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04446"
                           xFract="0.13362454"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.34911"
                           zFract="0.24816748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34672"
                           xFract="0.13496503"
                           y3="2.86978"
                           yFract="0.63984464"
                           z3="5.50001"
                           zFract="0.24775888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65559"
                           xFract="0.63908046"
                           y3="0.60913"
                           yFract="0.1358113"
                           z3="5.53366"
                           zFract="0.24934424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89308"
                           xFract="0.62668623"
                           y3="2.87486"
                           yFract="0.64097728"
                           z3="5.7305"
                           zFract="0.25127035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25762"
                           xFract="0.29426615"
                           y3="1.28034"
                           yFract="0.28546393"
                           z3="7.45385"
                           zFract="0.34279328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43383"
                           xFract="0.26624193"
                           y3="3.58013"
                           yFract="0.7982239"
                           z3="7.81221"
                           zFract="0.35245493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76982"
                           xFract="0.77333256"
                           y3="1.3399"
                           yFract="0.2987434"
                           z3="7.85185"
                           zFract="0.35421036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04085"
                           xFract="0.77544905"
                           y3="3.53336"
                           yFract="0.78779609"
                           z3="7.9630"
                           zFract="0.35212014"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16284"
                           xFract="0.48159133"
                           y3="2.91014"
                           yFract="0.64884329"
                           z3="9.88849"
                           zFract="0.44936607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.23303"
                           xFract="0.99250607"
                           y3="1.91352"
                           yFract="0.42663741"
                           z3="8.64214"
                           zFract="0.38629209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.15904"
                           xFract="0.90232587"
                           y3="4.33743"
                           yFract="0.96707112"
                           z3="8.89603"
                           zFract="0.39154269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04607"
                           xFract="0.13401354"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.3491"
                           zFract="0.24816353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34851"
                           xFract="0.13536773"
                           y3="2.86927"
                           yFract="0.63973093"
                           z3="5.49919"
                           zFract="0.24771591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65766"
                           xFract="0.63961171"
                           y3="0.60795"
                           yFract="0.13554821"
                           z3="5.53249"
                           zFract="0.24928507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89427"
                           xFract="0.62704623"
                           y3="2.87369"
                           yFract="0.64071641"
                           z3="5.73043"
                           zFract="0.25126557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26105"
                           xFract="0.29508031"
                           y3="1.27898"
                           yFract="0.28516071"
                           z3="7.45223"
                           zFract="0.34270927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43679"
                           xFract="0.26697967"
                           y3="3.57864"
                           yFract="0.7978917"
                           z3="7.81268"
                           zFract="0.35247104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77262"
                           xFract="0.77395607"
                           y3="1.33916"
                           yFract="0.29857841"
                           z3="7.85314"
                           zFract="0.35426434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04329"
                           xFract="0.77606182"
                           y3="3.53209"
                           yFract="0.78751293"
                           z3="7.9614"
                           zFract="0.35203978"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16307"
                           xFract="0.48229107"
                           y3="2.90424"
                           yFract="0.64752783"
                           z3="9.88855"
                           zFract="0.44937809"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.23631"
                           xFract="0.9932979"
                           y3="1.9121"
                           yFract="0.42632081"
                           z3="8.63987"
                           zFract="0.38617797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.16129"
                           xFract="0.90296522"
                           y3="4.33559"
                           yFract="0.96666087"
                           z3="8.89687"
                           zFract="0.39157887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0509"
                           xFract="0.13518388"
                           y3="0.61214"
                           yFract="0.13648241"
                           z3="5.34905"
                           zFract="0.24815079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35386"
                           xFract="0.13657196"
                           y3="2.86774"
                           yFract="0.6393898"
                           z3="5.49675"
                           zFract="0.24758798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66387"
                           xFract="0.64120322"
                           y3="0.60443"
                           yFract="0.1347634"
                           z3="5.52898"
                           zFract="0.24910754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89785"
                           xFract="0.62812707"
                           y3="2.87019"
                           yFract="0.63993606"
                           z3="5.7302"
                           zFract="0.25125024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27134"
                           xFract="0.2975228"
                           y3="1.2749"
                           yFract="0.28425103"
                           z3="7.44739"
                           zFract="0.34245819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44566"
                           xFract="0.26918984"
                           y3="3.57418"
                           yFract="0.7968973"
                           z3="7.81409"
                           zFract="0.35251937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78104"
                           xFract="0.77582935"
                           y3="1.33695"
                           yFract="0.29808567"
                           z3="7.85699"
                           zFract="0.35442526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0506"
                           xFract="0.7778982"
                           y3="3.52828"
                           yFract="0.78666346"
                           z3="7.95659"
                           zFract="0.35179826"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16377"
                           xFract="0.48438998"
                           y3="2.88656"
                           yFract="0.6435859"
                           z3="9.88873"
                           zFract="0.44941409"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.24617"
                           xFract="0.99567724"
                           y3="1.90784"
                           yFract="0.425371"
                           z3="8.63308"
                           zFract="0.38583648"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.16802"
                           xFract="0.90487827"
                           y3="4.33008"
                           yFract="0.96543236"
                           z3="8.8994"
                           zFract="0.39168795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06057"
                           xFract="0.13752428"
                           y3="0.6079"
                           yFract="0.13553706"
                           z3="5.34895"
                           zFract="0.24812525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36456"
                           xFract="0.13898043"
                           y3="2.86468"
                           yFract="0.63870755"
                           z3="5.49187"
                           zFract="0.24733212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6763"
                           xFract="0.64438818"
                           y3="0.59739"
                           yFract="0.13319376"
                           z3="5.52196"
                           zFract="0.24875244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9050"
                           xFract="0.63028792"
                           y3="2.86318"
                           yFract="0.63837311"
                           z3="5.72975"
                           zFract="0.2512201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29193"
                           xFract="0.30240861"
                           y3="1.26675"
                           yFract="0.28243391"
                           z3="7.43771"
                           zFract="0.34195598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46341"
                           xFract="0.27361099"
                           y3="3.56527"
                           yFract="0.79491073"
                           z3="7.81691"
                           zFract="0.352616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79789"
                           xFract="0.77957895"
                           y3="1.33252"
                           yFract="0.29709796"
                           z3="7.8647"
                           zFract="0.35474756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06523"
                           xFract="0.7815729"
                           y3="3.52066"
                           yFract="0.7849645"
                           z3="7.94699"
                           zFract="0.35131614"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16515"
                           xFract="0.48858393"
                           y3="2.8512"
                           yFract="0.63570205"
                           z3="9.88908"
                           zFract="0.44948566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09335"
                           xFract="0.00043362"
                           y3="1.89932"
                           yFract="0.42347139"
                           z3="8.30293"
                           zFract="0.3851528"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.1815"
                           xFract="0.90870937"
                           y3="4.31905"
                           yFract="0.96297312"
                           z3="8.90445"
                           zFract="0.39190558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05429"
                           xFract="0.13600364"
                           y3="0.61066"
                           yFract="0.13615243"
                           z3="5.34901"
                           zFract="0.24814159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3576"
                           xFract="0.13741385"
                           y3="2.86667"
                           yFract="0.63915124"
                           z3="5.49505"
                           zFract="0.24749882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66822"
                           xFract="0.64231741"
                           y3="0.60197"
                           yFract="0.13421492"
                           z3="5.52652"
                           zFract="0.24898311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90035"
                           xFract="0.62888249"
                           y3="2.86774"
                           yFract="0.6393898"
                           z3="5.73004"
                           zFract="0.25123958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27855"
                           xFract="0.29923323"
                           y3="1.27205"
                           yFract="0.2836156"
                           z3="7.4440"
                           zFract="0.3422823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45188"
                           xFract="0.27073886"
                           y3="3.57106"
                           yFract="0.79620166"
                           z3="7.81508"
                           zFract="0.35255332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78694"
                           xFract="0.77714213"
                           y3="1.3354"
                           yFract="0.29774008"
                           z3="7.85969"
                           zFract="0.35453813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05572"
                           xFract="0.77918459"
                           y3="3.52561"
                           yFract="0.78606815"
                           z3="7.95323"
                           zFract="0.35162953"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16425"
                           xFract="0.48585773"
                           y3="2.87418"
                           yFract="0.64082566"
                           z3="9.88885"
                           zFract="0.44943904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.08054"
                           xFract="-0.00265821"
                           y3="1.90486"
                           yFract="0.42470659"
                           z3="8.31176"
                           zFract="0.38559684"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17274"
                           xFract="0.90621949"
                           y3="4.32622"
                           yFract="0.96457174"
                           z3="8.90117"
                           zFract="0.39176423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05657"
                           xFract="0.13662879"
                           y3="0.6090"
                           yFract="0.13578232"
                           z3="5.35031"
                           zFract="0.24819908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3595"
                           xFract="0.13785114"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.49477"
                           zFract="0.24748119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6730"
                           xFract="0.64348586"
                           y3="0.59977"
                           yFract="0.1337244"
                           z3="5.52377"
                           zFract="0.24884333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90322"
                           xFract="0.62960505"
                           y3="2.86623"
                           yFract="0.63905314"
                           z3="5.73059"
                           zFract="0.25125975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28567"
                           xFract="0.30091738"
                           y3="1.26928"
                           yFract="0.282998"
                           z3="7.44102"
                           zFract="0.34212588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4560"
                           xFract="0.27166976"
                           y3="3.56985"
                           yFract="0.79593188"
                           z3="7.81735"
                           zFract="0.35265048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79166"
                           xFract="0.77852555"
                           y3="1.33116"
                           yFract="0.29679473"
                           z3="7.86374"
                           zFract="0.35472254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06247"
                           xFract="0.78079831"
                           y3="3.52283"
                           yFract="0.78544833"
                           z3="7.95205"
                           zFract="0.35155906"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16417"
                           xFract="0.48709726"
                           y3="2.86288"
                           yFract="0.63830622"
                           z3="9.8869"
                           zFract="0.4493662"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.08499"
                           xFract="-0.00176346"
                           y3="1.90455"
                           yFract="0.42463747"
                           z3="8.30915"
                           zFract="0.38546146"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17666"
                           xFract="0.90732385"
                           y3="4.3231"
                           yFract="0.96387611"
                           z3="8.90139"
                           zFract="0.3917685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05928"
                           xFract="0.1373704"
                           y3="0.60704"
                           yFract="0.13534532"
                           z3="5.35184"
                           zFract="0.24826667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36175"
                           xFract="0.13836943"
                           y3="2.86529"
                           yFract="0.63884355"
                           z3="5.49445"
                           zFract="0.24746086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67866"
                           xFract="0.64486887"
                           y3="0.59717"
                           yFract="0.13314471"
                           z3="5.52052"
                           zFract="0.2486781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90662"
                           xFract="0.63046117"
                           y3="2.86444"
                           yFract="0.63865404"
                           z3="5.73124"
                           zFract="0.25128358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29411"
                           xFract="0.30291225"
                           y3="1.26601"
                           yFract="0.28226892"
                           z3="7.43748"
                           zFract="0.34194008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46088"
                           xFract="0.27277202"
                           y3="3.56842"
                           yFract="0.79561305"
                           z3="7.82004"
                           zFract="0.35276562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79725"
                           xFract="0.78016268"
                           y3="1.32615"
                           yFract="0.29567771"
                           z3="7.86854"
                           zFract="0.3549411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07047"
                           xFract="0.78271145"
                           y3="3.51953"
                           yFract="0.78471256"
                           z3="7.95065"
                           zFract="0.35147547"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16408"
                           xFract="0.48856699"
                           y3="2.84949"
                           yFract="0.63532079"
                           z3="9.88459"
                           zFract="0.4492799"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09027"
                           xFract="-0.0007027"
                           y3="1.90419"
                           yFract="0.4245572"
                           z3="8.30605"
                           zFract="0.38530066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18131"
                           xFract="0.90863376"
                           y3="4.3194"
                           yFract="0.96305116"
                           z3="8.90166"
                           zFract="0.39177399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05849"
                           xFract="0.13715436"
                           y3="0.60761"
                           yFract="0.13547241"
                           z3="5.3514"
                           zFract="0.24824726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36109"
                           xFract="0.1382174"
                           y3="2.86551"
                           yFract="0.6388926"
                           z3="5.49455"
                           zFract="0.24746711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6770"
                           xFract="0.64446353"
                           y3="0.59793"
                           yFract="0.13331416"
                           z3="5.52147"
                           zFract="0.24872641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90563"
                           xFract="0.63021202"
                           y3="2.86496"
                           yFract="0.63876998"
                           z3="5.73105"
                           zFract="0.25127661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29164"
                           xFract="0.30232922"
                           y3="1.26696"
                           yFract="0.28248074"
                           z3="7.43852"
                           zFract="0.34199465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45945"
                           xFract="0.27244892"
                           y3="3.56884"
                           yFract="0.79570669"
                           z3="7.81926"
                           zFract="0.35273227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79562"
                           xFract="0.77968541"
                           y3="1.32761"
                           yFract="0.29600323"
                           z3="7.86714"
                           zFract="0.35487735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06814"
                           xFract="0.78215437"
                           y3="3.52049"
                           yFract="0.7849266"
                           z3="7.95106"
                           zFract="0.35149993"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.1641"
                           xFract="0.4881366"
                           y3="2.8534"
                           yFract="0.63619257"
                           z3="9.88527"
                           zFract="0.44930538"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.08873"
                           xFract="-0.00101265"
                           y3="1.9043"
                           yFract="0.42458173"
                           z3="8.30696"
                           zFract="0.38534783"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17995"
                           xFract="0.90825089"
                           y3="4.32048"
                           yFract="0.96329195"
                           z3="8.90158"
                           zFract="0.39177234"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05904"
                           xFract="0.13736287"
                           y3="0.60669"
                           yFract="0.13526728"
                           z3="5.35276"
                           zFract="0.24831133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36144"
                           xFract="0.13838835"
                           y3="2.86458"
                           yFract="0.63868525"
                           z3="5.49538"
                           zFract="0.24750679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67794"
                           xFract="0.64462638"
                           y3="0.5981"
                           yFract="0.13335206"
                           z3="5.52142"
                           zFract="0.24872106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90635"
                           xFract="0.63034678"
                           y3="2.8650"
                           yFract="0.6387789"
                           z3="5.73259"
                           zFract="0.25134707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29224"
                           xFract="0.30247409"
                           y3="1.2667"
                           yFract="0.28242277"
                           z3="7.4397"
                           zFract="0.34204899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46143"
                           xFract="0.27277951"
                           y3="3.56931"
                           yFract="0.79581148"
                           z3="7.8196"
                           zFract="0.3527418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79694"
                           xFract="0.78003945"
                           y3="1.32672"
                           yFract="0.29580479"
                           z3="7.86845"
                           zFract="0.3549368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07057"
                           xFract="0.78280186"
                           y3="3.51889"
                           yFract="0.78456987"
                           z3="7.95035"
                           zFract="0.35146211"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16321"
                           xFract="0.48842767"
                           y3="2.84923"
                           yFract="0.63526282"
                           z3="9.88473"
                           zFract="0.44928945"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09105"
                           xFract="-0.0006452"
                           y3="1.90503"
                           yFract="0.42474449"
                           z3="8.30723"
                           zFract="0.38535264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18124"
                           xFract="0.90869797"
                           y3="4.3187"
                           yFract="0.96289508"
                           z3="8.90218"
                           zFract="0.39179988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06017"
                           xFract="0.13779457"
                           y3="0.60477"
                           yFract="0.1348392"
                           z3="5.35559"
                           zFract="0.24844471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36214"
                           xFract="0.13873692"
                           y3="2.86266"
                           yFract="0.63825717"
                           z3="5.4971"
                           zFract="0.24758907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67988"
                           xFract="0.64496368"
                           y3="0.59844"
                           yFract="0.13342787"
                           z3="5.52131"
                           zFract="0.24870971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90786"
                           xFract="0.63063093"
                           y3="2.86507"
                           yFract="0.6387945"
                           z3="5.73578"
                           zFract="0.25149301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29347"
                           xFract="0.30277408"
                           y3="1.26614"
                           yFract="0.28229791"
                           z3="7.44214"
                           zFract="0.34216142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46554"
                           xFract="0.27346525"
                           y3="3.57029"
                           yFract="0.79602998"
                           z3="7.82032"
                           zFract="0.35276225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79967"
                           xFract="0.78077159"
                           y3="1.32488"
                           yFract="0.29539455"
                           z3="7.87116"
                           zFract="0.35505977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07561"
                           xFract="0.78414608"
                           y3="3.51556"
                           yFract="0.78382741"
                           z3="7.94888"
                           zFract="0.35138382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16137"
                           xFract="0.48903263"
                           y3="2.84058"
                           yFract="0.63333423"
                           z3="9.88363"
                           zFract="0.44925734"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09588"
                           xFract="0.00012088"
                           y3="1.90654"
                           yFract="0.42508116"
                           z3="8.30781"
                           zFract="0.38536353"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18391"
                           xFract="0.9096262"
                           y3="4.31499"
                           yFract="0.9620679"
                           z3="8.90343"
                           zFract="0.39185731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06041"
                           xFract="0.13788984"
                           y3="0.60433"
                           yFract="0.1347411"
                           z3="5.35633"
                           zFract="0.24847964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36245"
                           xFract="0.13887127"
                           y3="2.86199"
                           yFract="0.63810779"
                           z3="5.49733"
                           zFract="0.24760014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68008"
                           xFract="0.64496681"
                           y3="0.59876"
                           yFract="0.13349922"
                           z3="5.5219"
                           zFract="0.24873641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90825"
                           xFract="0.63071743"
                           y3="2.86497"
                           yFract="0.63877221"
                           z3="5.73658"
                           zFract="0.25152977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29481"
                           xFract="0.30311533"
                           y3="1.2654"
                           yFract="0.28213292"
                           z3="7.44309"
                           zFract="0.34220359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46711"
                           xFract="0.27374545"
                           y3="3.5705"
                           yFract="0.79607681"
                           z3="7.82048"
                           zFract="0.35276491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80026"
                           xFract="0.78093896"
                           y3="1.3244"
                           yFract="0.29528753"
                           z3="7.87225"
                           zFract="0.35511026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07705"
                           xFract="0.78444113"
                           y3="3.51541"
                           yFract="0.78379397"
                           z3="7.94818"
                           zFract="0.35134691"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16031"
                           xFract="0.48921531"
                           y3="2.83709"
                           yFract="0.6325561"
                           z3="9.88361"
                           zFract="0.44926529"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09707"
                           xFract="0.00027431"
                           y3="1.90723"
                           yFract="0.425235"
                           z3="8.30909"
                           zFract="0.3854193"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18486"
                           xFract="0.90993981"
                           y3="4.31382"
                           yFract="0.96180704"
                           z3="8.90395"
                           zFract="0.39188104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06113"
                           xFract="0.13817786"
                           y3="0.60299"
                           yFract="0.13444233"
                           z3="5.35855"
                           zFract="0.24858447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36335"
                           xFract="0.13926628"
                           y3="2.8600"
                           yFract="0.6376641"
                           z3="5.49803"
                           zFract="0.24763387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68068"
                           xFract="0.64497507"
                           y3="0.59973"
                           yFract="0.13371549"
                           z3="5.52368"
                           zFract="0.24881699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90941"
                           xFract="0.6309739"
                           y3="2.86468"
                           yFract="0.63870755"
                           z3="5.73898"
                           zFract="0.25164006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29882"
                           xFract="0.30413825"
                           y3="1.26317"
                           yFract="0.28163572"
                           z3="7.44596"
                           zFract="0.34233106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47181"
                           xFract="0.27458413"
                           y3="3.57113"
                           yFract="0.79621727"
                           z3="7.82098"
                           zFract="0.35277387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8020"
                           xFract="0.78143528"
                           y3="1.32296"
                           yFract="0.29496647"
                           z3="7.87552"
                           zFract="0.35526182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08138"
                           xFract="0.78532489"
                           y3="3.51499"
                           yFract="0.78370032"
                           z3="7.94609"
                           zFract="0.35123657"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15713"
                           xFract="0.48976334"
                           y3="2.82662"
                           yFract="0.63022171"
                           z3="9.88355"
                           zFract="0.44928912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10066"
                           xFract="0.00073846"
                           y3="1.9093"
                           yFract="0.42569653"
                           z3="8.31294"
                           zFract="0.38558701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18772"
                           xFract="0.91088034"
                           y3="4.31033"
                           yFract="0.96102891"
                           z3="8.90551"
                           zFract="0.39195217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06257"
                           xFract="0.13875168"
                           y3="0.60033"
                           yFract="0.13384926"
                           z3="5.3630"
                           zFract="0.24879458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36516"
                           xFract="0.14005934"
                           y3="2.85601"
                           yFract="0.63677449"
                           z3="5.49944"
                           zFract="0.24770179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68188"
                           xFract="0.64499161"
                           y3="0.60167"
                           yFract="0.13414803"
                           z3="5.52724"
                           zFract="0.24897814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91173"
                           xFract="0.63148795"
                           y3="2.86409"
                           yFract="0.638576"
                           z3="5.74378"
                           zFract="0.25186067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30685"
                           xFract="0.30618491"
                           y3="1.25872"
                           yFract="0.28064355"
                           z3="7.45168"
                           zFract="0.34258502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48122"
                           xFract="0.27626342"
                           y3="3.57239"
                           yFract="0.7964982"
                           z3="7.82196"
                           zFract="0.35279082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80549"
                           xFract="0.78243097"
                           y3="1.32007"
                           yFract="0.29432211"
                           z3="7.88207"
                           zFract="0.35556541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09003"
                           xFract="0.7870927"
                           y3="3.51413"
                           yFract="0.78350858"
                           z3="7.94191"
                           zFract="0.35101596"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15078"
                           xFract="0.49086246"
                           y3="2.80567"
                           yFract="0.62555071"
                           z3="9.88344"
                           zFract="0.44933724"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10783"
                           xFract="0.00166372"
                           y3="1.91345"
                           yFract="0.42662181"
                           z3="8.32063"
                           zFract="0.38592197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19343"
                           xFract="0.91276168"
                           y3="4.30333"
                           yFract="0.9594682"
                           z3="8.90863"
                           zFract="0.39209449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06178"
                           xFract="0.1384368"
                           y3="0.60179"
                           yFract="0.13417478"
                           z3="5.36057"
                           zFract="0.24867985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36417"
                           xFract="0.13962583"
                           y3="2.85819"
                           yFract="0.63726054"
                           z3="5.49867"
                           zFract="0.2476647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68122"
                           xFract="0.64498174"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.52529"
                           zFract="0.24888987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91046"
                           xFract="0.63120689"
                           y3="2.86441"
                           yFract="0.63864735"
                           z3="5.74115"
                           zFract="0.2517398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30245"
                           xFract="0.30506327"
                           y3="1.26116"
                           yFract="0.28118757"
                           z3="7.44855"
                           zFract="0.34244606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47607"
                           xFract="0.27534441"
                           y3="3.5717"
                           yFract="0.79634436"
                           z3="7.82142"
                           zFract="0.35278137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80358"
                           xFract="0.78188624"
                           y3="1.32165"
                           yFract="0.29467439"
                           z3="7.87849"
                           zFract="0.35539949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08529"
                           xFract="0.78612412"
                           y3="3.5146"
                           yFract="0.78361337"
                           z3="7.9442"
                           zFract="0.35113683"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15426"
                           xFract="0.49026247"
                           y3="2.81713"
                           yFract="0.62810583"
                           z3="9.8835"
                           zFract="0.44931089"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.1039"
                           xFract="0.00115605"
                           y3="1.91118"
                           yFract="0.42611569"
                           z3="8.31642"
                           zFract="0.3857386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19031"
                           xFract="0.91173313"
                           y3="4.30716"
                           yFract="0.96032213"
                           z3="8.90692"
                           zFract="0.39201647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06188"
                           xFract="0.13847945"
                           y3="0.60158"
                           yFract="0.13412796"
                           z3="5.36104"
                           zFract="0.24870207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36449"
                           xFract="0.13972768"
                           y3="2.85783"
                           yFract="0.63718028"
                           z3="5.49855"
                           zFract="0.24765872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68153"
                           xFract="0.64503611"
                           y3="0.60066"
                           yFract="0.13392284"
                           z3="5.52576"
                           zFract="0.24891105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91091"
                           xFract="0.63132276"
                           y3="2.86415"
                           yFract="0.63858938"
                           z3="5.74134"
                           zFract="0.25174789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30331"
                           xFract="0.3052684"
                           y3="1.26081"
                           yFract="0.28110954"
                           z3="7.45011"
                           zFract="0.34251771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47767"
                           xFract="0.27567706"
                           y3="3.57149"
                           yFract="0.79629753"
                           z3="7.82189"
                           zFract="0.35279927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80487"
                           xFract="0.78215895"
                           y3="1.32144"
                           yFract="0.29462757"
                           z3="7.88034"
                           zFract="0.35548334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08696"
                           xFract="0.78645587"
                           y3="3.51452"
                           yFract="0.78359553"
                           z3="7.94335"
                           zFract="0.35109207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.15273"
                           xFract="0.49045535"
                           y3="2.81273"
                           yFract="0.6271248"
                           z3="9.88372"
                           zFract="0.44933303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10521"
                           xFract="0.00134934"
                           y3="1.91172"
                           yFract="0.42623609"
                           z3="8.31775"
                           zFract="0.38579663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19152"
                           xFract="0.91208034"
                           y3="4.30614"
                           yFract="0.96009471"
                           z3="8.90744"
                           zFract="0.3920392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0622"
                           xFract="0.1386124"
                           y3="0.60094"
                           yFract="0.13398527"
                           z3="5.36247"
                           zFract="0.24876964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36543"
                           xFract="0.14003046"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.4982"
                           zFract="0.24764133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68243"
                           xFract="0.64519345"
                           y3="0.60081"
                           yFract="0.13395628"
                           z3="5.52715"
                           zFract="0.24897374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91226"
                           xFract="0.6316726"
                           y3="2.86335"
                           yFract="0.63841101"
                           z3="5.7419"
                           zFract="0.25177174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30588"
                           xFract="0.30588076"
                           y3="1.25977"
                           yFract="0.28087766"
                           z3="7.45479"
                           zFract="0.3427327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48247"
                           xFract="0.27667612"
                           y3="3.57085"
                           yFract="0.79615484"
                           z3="7.82329"
                           zFract="0.3528525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80871"
                           xFract="0.7829702"
                           y3="1.32082"
                           yFract="0.29448933"
                           z3="7.88589"
                           zFract="0.35573498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09196"
                           xFract="0.78744583"
                           y3="3.51431"
                           yFract="0.78354871"
                           z3="7.94083"
                           zFract="0.35095917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.14816"
                           xFract="0.49103897"
                           y3="2.79952"
                           yFract="0.62417951"
                           z3="9.88438"
                           zFract="0.4493994"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10912"
                           xFract="0.00192644"
                           y3="1.91333"
                           yFract="0.42659505"
                           z3="8.32172"
                           zFract="0.38596984"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19515"
                           xFract="0.91312197"
                           y3="4.30308"
                           yFract="0.95941246"
                           z3="8.9090"
                           zFract="0.39210739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06283"
                           xFract="0.13887413"
                           y3="0.59968"
                           yFract="0.13370434"
                           z3="5.36532"
                           zFract="0.2489043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36733"
                           xFract="0.1406399"
                           y3="2.85456"
                           yFract="0.6364512"
                           z3="5.49751"
                           zFract="0.24760696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68424"
                           xFract="0.64550895"
                           y3="0.60112"
                           yFract="0.1340254"
                           z3="5.52994"
                           zFract="0.24909955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91496"
                           xFract="0.63237229"
                           y3="2.86175"
                           yFract="0.63805428"
                           z3="5.74301"
                           zFract="0.25181896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31102"
                           xFract="0.30710659"
                           y3="1.25768"
                           yFract="0.28041167"
                           z3="7.46415"
                           zFract="0.34316267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49207"
                           xFract="0.27867201"
                           y3="3.56959"
                           yFract="0.79587391"
                           z3="7.82608"
                           zFract="0.35295845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81641"
                           xFract="0.78459766"
                           y3="1.31957"
                           yFract="0.29421063"
                           z3="7.8970"
                           zFract="0.35623868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10196"
                           xFract="0.78942799"
                           y3="3.51387"
                           yFract="0.78345061"
                           z3="7.93578"
                           zFract="0.35069295"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.13902"
                           xFract="0.49220731"
                           y3="2.77309"
                           yFract="0.61828669"
                           z3="9.88569"
                           zFract="0.44953168"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.11695"
                           xFract="0.00308259"
                           y3="1.91655"
                           yFract="0.42731298"
                           z3="8.32966"
                           zFract="0.38631623"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20241"
                           xFract="0.91520524"
                           y3="4.29696"
                           yFract="0.95804795"
                           z3="8.91211"
                           zFract="0.3922433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06409"
                           xFract="0.13939761"
                           y3="0.59716"
                           yFract="0.13314248"
                           z3="5.37102"
                           zFract="0.24917363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37112"
                           xFract="0.14185574"
                           y3="2.85021"
                           yFract="0.63548132"
                           z3="5.49612"
                           zFract="0.24753775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68786"
                           xFract="0.64613883"
                           y3="0.60175"
                           yFract="0.13416586"
                           z3="5.53552"
                           zFract="0.24935115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92036"
                           xFract="0.63377167"
                           y3="2.85855"
                           yFract="0.63734081"
                           z3="5.74524"
                           zFract="0.25191386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3213"
                           xFract="0.30955715"
                           y3="1.25351"
                           yFract="0.27948193"
                           z3="7.48288"
                           zFract="0.34402309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51126"
                           xFract="0.2826641"
                           y3="3.56705"
                           yFract="0.79530759"
                           z3="7.83167"
                           zFract="0.35317088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8318"
                           xFract="0.78785065"
                           y3="1.31707"
                           yFract="0.29365324"
                           z3="7.91923"
                           zFract="0.35724658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12195"
                           xFract="0.79339038"
                           y3="3.51299"
                           yFract="0.78325441"
                           z3="7.92567"
                           zFract="0.35016005"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.12074"
                           xFract="0.49454401"
                           y3="2.72023"
                           yFract="0.60650105"
                           z3="9.88832"
                           zFract="0.44979671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.1326"
                           xFract="0.00539295"
                           y3="1.92299"
                           yFract="0.42874884"
                           z3="8.34554"
                           zFract="0.38700906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21692"
                           xFract="0.91936874"
                           y3="4.28473"
                           yFract="0.95532115"
                           z3="8.91835"
                           zFract="0.39251607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06519"
                           xFract="0.13961471"
                           y3="0.59712"
                           yFract="0.13313356"
                           z3="5.37301"
                           zFract="0.24926435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37228"
                           xFract="0.14216885"
                           y3="2.84941"
                           yFract="0.63530296"
                           z3="5.49606"
                           zFract="0.24753291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6883"
                           xFract="0.6462561"
                           y3="0.60146"
                           yFract="0.13410121"
                           z3="5.53612"
                           zFract="0.24937865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92132"
                           xFract="0.63404167"
                           y3="2.85779"
                           yFract="0.63717136"
                           z3="5.74491"
                           zFract="0.2518968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32359"
                           xFract="0.30998987"
                           y3="1.2536"
                           yFract="0.279502"
                           z3="7.4846"
                           zFract="0.34409743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5147"
                           xFract="0.28346464"
                           y3="3.56583"
                           yFract="0.79503558"
                           z3="7.83337"
                           zFract="0.35324315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83557"
                           xFract="0.78863281"
                           y3="1.31659"
                           yFract="0.29354622"
                           z3="7.92419"
                           zFract="0.35747037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12629"
                           xFract="0.79427496"
                           y3="3.51258"
                           yFract="0.78316299"
                           z3="7.92336"
                           zFract="0.3500393"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.1153"
                           xFract="0.49478062"
                           y3="2.70863"
                           yFract="0.60391472"
                           z3="9.88945"
                           zFract="0.44988506"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.13528"
                           xFract="0.00574559"
                           y3="1.92448"
                           yFract="0.42908105"
                           z3="8.34836"
                           zFract="0.3871318"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22041"
                           xFract="0.92025892"
                           y3="4.28279"
                           yFract="0.95488861"
                           z3="8.91894"
                           zFract="0.39253706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06848"
                           xFract="0.14026298"
                           y3="0.59701"
                           yFract="0.13310904"
                           z3="5.3790"
                           zFract="0.24953746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37576"
                           xFract="0.14310819"
                           y3="2.84701"
                           yFract="0.63476785"
                           z3="5.49588"
                           zFract="0.24751839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68964"
                           xFract="0.64660957"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.53791"
                           zFract="0.2494606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92422"
                           xFract="0.63485777"
                           y3="2.85549"
                           yFract="0.63665855"
                           z3="5.7439"
                           zFract="0.25184465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33046"
                           xFract="0.31129028"
                           y3="1.25385"
                           yFract="0.27955774"
                           z3="7.48976"
                           zFract="0.34432048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52501"
                           xFract="0.28586324"
                           y3="3.56218"
                           yFract="0.79422178"
                           z3="7.83846"
                           zFract="0.35345949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84689"
                           xFract="0.79098011"
                           y3="1.31516"
                           yFract="0.29322738"
                           z3="7.93908"
                           zFract="0.35814215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13932"
                           xFract="0.79693286"
                           y3="3.51133"
                           yFract="0.78288429"
                           z3="7.91643"
                           zFract="0.34967704"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.09897"
                           xFract="0.49548963"
                           y3="2.67382"
                           yFract="0.5961535"
                           z3="9.89284"
                           zFract="0.45015015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.14331"
                           xFract="0.00680157"
                           y3="1.92895"
                           yFract="0.43007768"
                           z3="8.35682"
                           zFract="0.38750005"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23086"
                           xFract="0.92292559"
                           y3="4.27697"
                           yFract="0.95359099"
                           z3="8.92072"
                           zFract="0.39260055"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07508"
                           xFract="0.14156338"
                           y3="0.59679"
                           yFract="0.13305999"
                           z3="5.39096"
                           zFract="0.25008269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38273"
                           xFract="0.14498768"
                           y3="2.84222"
                           yFract="0.63369988"
                           z3="5.49553"
                           zFract="0.24748977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69232"
                           xFract="0.64731649"
                           y3="0.59891"
                           yFract="0.13353266"
                           z3="5.5415"
                           zFract="0.24962498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9300"
                           xFract="0.6364861"
                           y3="2.85089"
                           yFract="0.63563294"
                           z3="5.74188"
                           zFract="0.25174042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3442"
                           xFract="0.31388887"
                           y3="1.25437"
                           yFract="0.27967368"
                           z3="7.50007"
                           zFract="0.34476607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54564"
                           xFract="0.29066349"
                           y3="3.55487"
                           yFract="0.79259195"
                           z3="7.84865"
                           zFract="0.35389262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86953"
                           xFract="0.79567583"
                           y3="1.31229"
                           yFract="0.29258749"
                           z3="7.96887"
                           zFract="0.3594862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16537"
                           xFract="0.80224785"
                           y3="3.50882"
                           yFract="0.78232466"
                           z3="7.90257"
                           zFract="0.34895257"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.06633"
                           xFract="0.49691152"
                           y3="2.6042"
                           yFract="0.58063106"
                           z3="9.89963"
                           zFract="0.45068075"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15937"
                           xFract="0.00891354"
                           y3="1.93789"
                           yFract="0.43207094"
                           z3="8.37376"
                           zFract="0.38823749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25177"
                           xFract="0.92826086"
                           y3="4.26533"
                           yFract="0.95099574"
                           z3="8.92427"
                           zFract="0.39272703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07249"
                           xFract="0.14105267"
                           y3="0.59688"
                           yFract="0.13308005"
                           z3="5.38627"
                           zFract="0.24986889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37999"
                           xFract="0.14424916"
                           y3="2.8441"
                           yFract="0.63411904"
                           z3="5.49567"
                           zFract="0.24750114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69127"
                           xFract="0.64703909"
                           y3="0.59958"
                           yFract="0.13368204"
                           z3="5.5401"
                           zFract="0.24956088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92773"
                           xFract="0.63584622"
                           y3="2.8527"
                           yFract="0.63603649"
                           z3="5.74267"
                           zFract="0.25178119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33881"
                           xFract="0.31286904"
                           y3="1.25417"
                           yFract="0.27962908"
                           z3="7.49602"
                           zFract="0.34459101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53755"
                           xFract="0.28878182"
                           y3="3.55773"
                           yFract="0.79322961"
                           z3="7.84466"
                           zFract="0.35372306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86065"
                           xFract="0.79383468"
                           y3="1.31341"
                           yFract="0.2928372"
                           z3="7.95718"
                           zFract="0.35895877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15515"
                           xFract="0.80016319"
                           y3="3.5098"
                           yFract="0.78254316"
                           z3="7.90801"
                           zFract="0.34923692"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.07914"
                           xFract="0.49635385"
                           y3="2.63152"
                           yFract="0.58672232"
                           z3="9.89697"
                           zFract="0.45047275"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15307"
                           xFract="0.00808539"
                           y3="1.93438"
                           yFract="0.43128835"
                           z3="8.36711"
                           zFract="0.38794798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24357"
                           xFract="0.92616912"
                           y3="4.26989"
                           yFract="0.95201243"
                           z3="8.92288"
                           zFract="0.39267754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07355"
                           xFract="0.14131646"
                           y3="0.59635"
                           yFract="0.13296188"
                           z3="5.3886"
                           zFract="0.24997657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38185"
                           xFract="0.14447437"
                           y3="2.84531"
                           yFract="0.63438882"
                           z3="5.49494"
                           zFract="0.24745933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69264"
                           xFract="0.64741168"
                           y3="0.59861"
                           yFract="0.13346577"
                           z3="5.53818"
                           zFract="0.24946802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92803"
                           xFract="0.63599862"
                           y3="2.85185"
                           yFract="0.63584698"
                           z3="5.74299"
                           zFract="0.25179683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34085"
                           xFract="0.31323122"
                           y3="1.25446"
                           yFract="0.27969374"
                           z3="7.49287"
                           zFract="0.34443611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5399"
                           xFract="0.28929945"
                           y3="3.55716"
                           yFract="0.79310253"
                           z3="7.84684"
                           zFract="0.35382002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86199"
                           xFract="0.79417259"
                           y3="1.3127"
                           yFract="0.2926789"
                           z3="7.95838"
                           zFract="0.35901267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15609"
                           xFract="0.80026162"
                           y3="3.51055"
                           yFract="0.78271038"
                           z3="7.90653"
                           zFract="0.34916317"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.07182"
                           xFract="0.49561616"
                           y3="2.62542"
                           yFract="0.58536226"
                           z3="9.89807"
                           zFract="0.45055592"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15389"
                           xFract="0.00809177"
                           y3="1.93575"
                           yFract="0.4315938"
                           z3="8.36616"
                           zFract="0.38789854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24608"
                           xFract="0.92674545"
                           y3="4.26907"
                           yFract="0.95182961"
                           z3="8.92106"
                           zFract="0.39258586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07595"
                           xFract="0.14191372"
                           y3="0.59515"
                           yFract="0.13269433"
                           z3="5.39389"
                           zFract="0.25022107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38608"
                           xFract="0.14498562"
                           y3="2.84807"
                           yFract="0.63500419"
                           z3="5.49329"
                           zFract="0.24736472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69576"
                           xFract="0.64826142"
                           y3="0.59639"
                           yFract="0.1329708"
                           z3="5.53382"
                           zFract="0.24925715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9287"
                           xFract="0.63634361"
                           y3="2.84991"
                           yFract="0.63541444"
                           z3="5.74372"
                           zFract="0.25183256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34547"
                           xFract="0.31404999"
                           y3="1.25513"
                           yFract="0.27984313"
                           z3="7.4857"
                           zFract="0.3440836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54525"
                           xFract="0.29047925"
                           y3="3.55585"
                           yFract="0.79281045"
                           z3="7.8518"
                           zFract="0.35404063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86504"
                           xFract="0.79494217"
                           y3="1.31108"
                           yFract="0.29231771"
                           z3="7.96109"
                           zFract="0.35913435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15823"
                           xFract="0.80048765"
                           y3="3.51224"
                           yFract="0.78308719"
                           z3="7.90317"
                           zFract="0.34899575"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05519"
                           xFract="0.49394042"
                           y3="2.61156"
                           yFract="0.58227205"
                           z3="9.90056"
                           zFract="0.45074446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15574"
                           xFract="0.00810291"
                           y3="1.93887"
                           yFract="0.43228944"
                           z3="8.36398"
                           zFract="0.3877852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25181"
                           xFract="0.92806091"
                           y3="4.2672"
                           yFract="0.95141267"
                           z3="8.91693"
                           zFract="0.39237772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08075"
                           xFract="0.14310825"
                           y3="0.59275"
                           yFract="0.13215923"
                           z3="5.40448"
                           zFract="0.25071054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39453"
                           xFract="0.1460073"
                           y3="2.85358"
                           yFract="0.6362327"
                           z3="5.4900"
                           zFract="0.24717601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70199"
                           xFract="0.64995676"
                           y3="0.59197"
                           yFract="0.13198532"
                           z3="5.5251"
                           zFract="0.24883541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93004"
                           xFract="0.63703137"
                           y3="2.84605"
                           yFract="0.63455381"
                           z3="5.74516"
                           zFract="0.25190303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35472"
                           xFract="0.31568946"
                           y3="1.25647"
                           yFract="0.28014189"
                           z3="7.47137"
                           zFract="0.34337902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55594"
                           xFract="0.29283692"
                           y3="3.55323"
                           yFract="0.79222629"
                           z3="7.86171"
                           zFract="0.35448141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87114"
                           xFract="0.79648021"
                           y3="1.30785"
                           yFract="0.29159755"
                           z3="7.9665"
                           zFract="0.35937723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16251"
                           xFract="0.8009386"
                           y3="3.51563"
                           yFract="0.78384302"
                           z3="7.89644"
                           zFract="0.34866043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.02193"
                           xFract="0.49058783"
                           y3="2.58385"
                           yFract="0.57609384"
                           z3="9.90554"
                           zFract="0.45112151"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15946"
                           xFract="0.00813018"
                           y3="1.9451"
                           yFract="0.43367847"
                           z3="8.35964"
                           zFract="0.38755943"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26326"
                           xFract="0.9306899"
                           y3="4.26346"
                           yFract="0.9505788"
                           z3="8.90867"
                           zFract="0.39196147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07886"
                           xFract="0.14263846"
                           y3="0.59369"
                           yFract="0.13236881"
                           z3="5.4003"
                           zFract="0.25051734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3912"
                           xFract="0.14560563"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.4913"
                           zFract="0.24725056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69953"
                           xFract="0.64928681"
                           y3="0.59372"
                           yFract="0.1323755"
                           z3="5.52854"
                           zFract="0.24900178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92951"
                           xFract="0.63676009"
                           y3="2.84757"
                           yFract="0.63489271"
                           z3="5.74459"
                           zFract="0.25187515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35107"
                           xFract="0.31504267"
                           y3="1.25594"
                           yFract="0.28002372"
                           z3="7.47702"
                           zFract="0.34365683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55173"
                           xFract="0.2919075"
                           y3="3.55427"
                           yFract="0.79245817"
                           z3="7.8578"
                           zFract="0.35430747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86874"
                           xFract="0.79587517"
                           y3="1.30912"
                           yFract="0.29188071"
                           z3="7.96437"
                           zFract="0.3592816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16082"
                           xFract="0.80075958"
                           y3="3.5143"
                           yFract="0.78354648"
                           z3="7.89909"
                           zFract="0.34879247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.03504"
                           xFract="0.49190957"
                           y3="2.59477"
                           yFract="0.57852856"
                           z3="9.90358"
                           zFract="0.45097303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15799"
                           xFract="0.00811809"
                           y3="1.94265"
                           yFract="0.43313222"
                           z3="8.36135"
                           zFract="0.38764839"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25875"
                           xFract="0.92965472"
                           y3="4.26493"
                           yFract="0.95090655"
                           z3="8.91193"
                           zFract="0.39212574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07985"
                           xFract="0.14281542"
                           y3="0.59382"
                           yFract="0.1323978"
                           z3="5.39993"
                           zFract="0.25049682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39271"
                           xFract="0.14587423"
                           y3="2.85161"
                           yFract="0.63579347"
                           z3="5.48995"
                           zFract="0.2471822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70116"
                           xFract="0.64963748"
                           y3="0.5934"
                           yFract="0.13230415"
                           z3="5.52558"
                           zFract="0.24885805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9310"
                           xFract="0.63720364"
                           y3="2.84617"
                           yFract="0.63458057"
                           z3="5.74522"
                           zFract="0.25190289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35116"
                           xFract="0.31474576"
                           y3="1.25877"
                           yFract="0.2806547"
                           z3="7.47644"
                           zFract="0.3436245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55429"
                           xFract="0.2923902"
                           y3="3.55438"
                           yFract="0.7924827"
                           z3="7.85997"
                           zFract="0.35440221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87064"
                           xFract="0.79605813"
                           y3="1.31078"
                           yFract="0.29225082"
                           z3="7.96449"
                           zFract="0.359279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16195"
                           xFract="0.80102469"
                           y3="3.51388"
                           yFract="0.78345284"
                           z3="7.89684"
                           zFract="0.34868382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.02434"
                           xFract="0.49073945"
                           y3="2.58668"
                           yFract="0.57672481"
                           z3="9.90459"
                           zFract="0.45106504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15952"
                           xFract="0.00829838"
                           y3="1.94369"
                           yFract="0.4333641"
                           z3="8.35616"
                           zFract="0.38739754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26111"
                           xFract="0.93029423"
                           y3="4.26328"
                           yFract="0.95053867"
                           z3="8.90964"
                           zFract="0.39201371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08195"
                           xFract="0.14319142"
                           y3="0.59409"
                           yFract="0.13245799"
                           z3="5.39914"
                           zFract="0.25045306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39588"
                           xFract="0.14643933"
                           y3="2.85204"
                           yFract="0.63588934"
                           z3="5.48711"
                           zFract="0.24703843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70459"
                           xFract="0.6503739"
                           y3="0.59274"
                           yFract="0.132157"
                           z3="5.51937"
                           zFract="0.24855645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93414"
                           xFract="0.63813833"
                           y3="2.84322"
                           yFract="0.63392284"
                           z3="5.74655"
                           zFract="0.25196147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35134"
                           xFract="0.31411974"
                           y3="1.26472"
                           yFract="0.28198131"
                           z3="7.47522"
                           zFract="0.34355652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5597"
                           xFract="0.29340946"
                           y3="3.55462"
                           yFract="0.79253621"
                           z3="7.86452"
                           zFract="0.35460073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87465"
                           xFract="0.79644466"
                           y3="1.31428"
                           yFract="0.29303118"
                           z3="7.96475"
                           zFract="0.35927385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16433"
                           xFract="0.80158033"
                           y3="3.51302"
                           yFract="0.78326109"
                           z3="7.89211"
                           zFract="0.34845538"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.00179"
                           xFract="0.48827349"
                           y3="2.56963"
                           yFract="0.57292336"
                           z3="9.90673"
                           zFract="0.45125948"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.16274"
                           xFract="0.00867545"
                           y3="1.9459"
                           yFract="0.43385684"
                           z3="8.34523"
                           zFract="0.38686921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26607"
                           xFract="0.93163964"
                           y3="4.2598"
                           yFract="0.94976277"
                           z3="8.90481"
                           zFract="0.39177748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08147"
                           xFract="0.14310529"
                           y3="0.59403"
                           yFract="0.13244462"
                           z3="5.39932"
                           zFract="0.25046304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39515"
                           xFract="0.1463093"
                           y3="2.85194"
                           yFract="0.63586704"
                           z3="5.48777"
                           zFract="0.24707182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7038"
                           xFract="0.65020451"
                           y3="0.59289"
                           yFract="0.13219044"
                           z3="5.52081"
                           zFract="0.24862638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93342"
                           xFract="0.63792361"
                           y3="2.8439"
                           yFract="0.63407445"
                           z3="5.74625"
                           zFract="0.25194826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3513"
                           xFract="0.31426528"
                           y3="1.26334"
                           yFract="0.28167362"
                           z3="7.47551"
                           zFract="0.34357261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55845"
                           xFract="0.29317335"
                           y3="3.55457"
                           yFract="0.79252506"
                           z3="7.86347"
                           zFract="0.35455492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87372"
                           xFract="0.79635483"
                           y3="1.31347"
                           yFract="0.29285058"
                           z3="7.96469"
                           zFract="0.35927505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16378"
                           xFract="0.80145179"
                           y3="3.51322"
                           yFract="0.78330569"
                           z3="7.8932"
                           zFract="0.34850802"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.00699"
                           xFract="0.48884232"
                           y3="2.57356"
                           yFract="0.57379959"
                           z3="9.90624"
                           zFract="0.45121481"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.1620"
                           xFract="0.00858903"
                           y3="1.94539"
                           yFract="0.43374313"
                           z3="8.34775"
                           zFract="0.38699101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26493"
                           xFract="0.9313304"
                           y3="4.2606"
                           yFract="0.94994114"
                           z3="8.90592"
                           zFract="0.39183177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08313"
                           xFract="0.14342733"
                           y3="0.59402"
                           yFract="0.13244239"
                           z3="5.39632"
                           zFract="0.25031681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39645"
                           xFract="0.14668835"
                           y3="2.85079"
                           yFract="0.63561064"
                           z3="5.48614"
                           zFract="0.24699314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70378"
                           xFract="0.6501129"
                           y3="0.59368"
                           yFract="0.13236658"
                           z3="5.51994"
                           zFract="0.2485841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93539"
                           xFract="0.63839887"
                           y3="2.84305"
                           yFract="0.63388494"
                           z3="5.74649"
                           zFract="0.25195532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35475"
                           xFract="0.31479899"
                           y3="1.26454"
                           yFract="0.28194117"
                           z3="7.47531"
                           zFract="0.34355122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56053"
                           xFract="0.29331892"
                           y3="3.55688"
                           yFract="0.7930401"
                           z3="7.86437"
                           zFract="0.35458749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87339"
                           xFract="0.79617885"
                           y3="1.31448"
                           yFract="0.29307577"
                           z3="7.96382"
                           zFract="0.3592333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16559"
                           xFract="0.80149629"
                           y3="3.51597"
                           yFract="0.78391882"
                           z3="7.88931"
                           zFract="0.34831479"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.99404"
                           xFract="0.4876648"
                           y3="2.56162"
                           yFract="0.57113745"
                           z3="9.90507"
                           zFract="0.45121696"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.16082"
                           xFract="0.00810879"
                           y3="1.94766"
                           yFract="0.43424925"
                           z3="8.34231"
                           zFract="0.38673413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26677"
                           xFract="0.93178386"
                           y3="4.25972"
                           yFract="0.94974493"
                           z3="8.9026"
                           zFract="0.39167139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08644"
                           xFract="0.14406947"
                           y3="0.5940"
                           yFract="0.13243793"
                           z3="5.39035"
                           zFract="0.25002581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39904"
                           xFract="0.14744341"
                           y3="2.8485"
                           yFract="0.63510006"
                           z3="5.48289"
                           zFract="0.24683625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70374"
                           xFract="0.64992969"
                           y3="0.59526"
                           yFract="0.13271886"
                           z3="5.51823"
                           zFract="0.24850095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9393"
                           xFract="0.63934359"
                           y3="2.84135"
                           yFract="0.6335059"
                           z3="5.74698"
                           zFract="0.25196998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3616"
                           xFract="0.31585785"
                           y3="1.26693"
                           yFract="0.28247405"
                           z3="7.47492"
                           zFract="0.34350908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56465"
                           xFract="0.29360344"
                           y3="3.56149"
                           yFract="0.79406794"
                           z3="7.86615"
                           zFract="0.35465183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87274"
                           xFract="0.79582996"
                           y3="1.31649"
                           yFract="0.29352392"
                           z3="7.96211"
                           zFract="0.35915119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16919"
                           xFract="0.80158365"
                           y3="3.52145"
                           yFract="0.78514064"
                           z3="7.88156"
                           zFract="0.34792984"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.96828"
                           xFract="0.48532237"
                           y3="2.53787"
                           yFract="0.56584216"
                           z3="9.90274"
                           zFract="0.45122109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15847"
                           xFract="0.00715135"
                           y3="1.95219"
                           yFract="0.43525926"
                           z3="8.33147"
                           zFract="0.38622225"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27044"
                           xFract="0.93268885"
                           y3="4.25796"
                           yFract="0.94935253"
                           z3="8.89599"
                           zFract="0.39135208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09306"
                           xFract="0.14535375"
                           y3="0.59396"
                           yFract="0.13242901"
                           z3="5.37841"
                           zFract="0.24944381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40423"
                           xFract="0.14895545"
                           y3="2.84392"
                           yFract="0.63407891"
                           z3="5.47641"
                           zFract="0.24652339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70366"
                           xFract="0.64956438"
                           y3="0.59841"
                           yFract="0.13342118"
                           z3="5.5148"
                           zFract="0.2483342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94713"
                           xFract="0.64123386"
                           y3="2.83796"
                           yFract="0.63275007"
                           z3="5.74795"
                           zFract="0.25199878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37531"
                           xFract="0.31797752"
                           y3="1.27171"
                           yFract="0.28353979"
                           z3="7.47415"
                           zFract="0.34342523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5729"
                           xFract="0.29417552"
                           y3="3.5707"
                           yFract="0.7961214"
                           z3="7.86972"
                           zFract="0.35478097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87144"
                           xFract="0.79513105"
                           y3="1.32052"
                           yFract="0.29442245"
                           z3="7.95867"
                           zFract="0.35898602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1764"
                           xFract="0.80176031"
                           y3="3.53241"
                           yFract="0.78758428"
                           z3="7.86606"
                           zFract="0.34715992"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.91677"
                           xFract="0.48064055"
                           y3="2.49036"
                           yFract="0.55524936"
                           z3="9.89809"
                           zFract="0.45122983"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15378"
                           xFract="0.00523953"
                           y3="1.96124"
                           yFract="0.43727704"
                           z3="8.30981"
                           zFract="0.3851994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27778"
                           xFract="0.93449771"
                           y3="4.25445"
                           yFract="0.94856994"
                           z3="8.88277"
                           zFract="0.39071345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08872"
                           xFract="0.14451248"
                           y3="0.59398"
                           yFract="0.13243347"
                           z3="5.38624"
                           zFract="0.24982548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40083"
                           xFract="0.14796383"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.48066"
                           zFract="0.24672856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70371"
                           xFract="0.64980394"
                           y3="0.59634"
                           yFract="0.13295965"
                           z3="5.51705"
                           zFract="0.24844359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9420"
                           xFract="0.63999552"
                           y3="2.84018"
                           yFract="0.63324504"
                           z3="5.74731"
                           zFract="0.2519797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36632"
                           xFract="0.31658711"
                           y3="1.26858"
                           yFract="0.28284193"
                           z3="7.47466"
                           zFract="0.34348044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56749"
                           xFract="0.29380154"
                           y3="3.56465"
                           yFract="0.79477249"
                           z3="7.86738"
                           zFract="0.35469635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87229"
                           xFract="0.79558858"
                           y3="1.31788"
                           yFract="0.29383383"
                           z3="7.96093"
                           zFract="0.35909453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17167"
                           xFract="0.80164441"
                           y3="3.52522"
                           yFract="0.7859812"
                           z3="7.87623"
                           zFract="0.34766508"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.95057"
                           xFract="0.48371327"
                           y3="2.52153"
                           yFract="0.562199"
                           z3="9.90114"
                           zFract="0.45122405"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.15686"
                           xFract="0.00649469"
                           y3="1.9553"
                           yFract="0.43595266"
                           z3="8.32402"
                           zFract="0.38587043"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27296"
                           xFract="0.93330931"
                           y3="4.25676"
                           yFract="0.94908497"
                           z3="8.89144"
                           zFract="0.39113228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09003"
                           xFract="0.14501341"
                           y3="0.59175"
                           yFract="0.13193627"
                           z3="5.38717"
                           zFract="0.24986928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40246"
                           xFract="0.14821565"
                           y3="2.8475"
                           yFract="0.6348771"
                           z3="5.47987"
                           zFract="0.24668566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70504"
                           xFract="0.64999443"
                           y3="0.59694"
                           yFract="0.13309343"
                           z3="5.51727"
                           zFract="0.24844913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94153"
                           xFract="0.63967698"
                           y3="2.84223"
                           yFract="0.63370211"
                           z3="5.74492"
                           zFract="0.25186494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36693"
                           xFract="0.31656733"
                           y3="1.26982"
                           yFract="0.2831184"
                           z3="7.4769"
                           zFract="0.34358223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57101"
                           xFract="0.29395673"
                           y3="3.56938"
                           yFract="0.79582709"
                           z3="7.86521"
                           zFract="0.35457598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87334"
                           xFract="0.79560943"
                           y3="1.31952"
                           yFract="0.29419949"
                           z3="7.95862"
                           zFract="0.35897985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17353"
                           xFract="0.80177077"
                           y3="3.52732"
                           yFract="0.78644941"
                           z3="7.8682"
                           zFract="0.3472776"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.93234"
                           xFract="0.48268445"
                           y3="2.49906"
                           yFract="0.55718911"
                           z3="9.89314"
                           zFract="0.45093698"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.14936"
                           xFract="0.00436502"
                           y3="1.96142"
                           yFract="0.43731717"
                           z3="8.31838"
                           zFract="0.38561593"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2758"
                           xFract="0.93354517"
                           y3="4.25958"
                           yFract="0.94971372"
                           z3="8.88798"
                           zFract="0.39095624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09249"
                           xFract="0.14595435"
                           y3="0.58756"
                           yFract="0.13100207"
                           z3="5.38892"
                           zFract="0.24995169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40553"
                           xFract="0.14869034"
                           y3="2.84857"
                           yFract="0.63511567"
                           z3="5.47837"
                           zFract="0.24660429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70754"
                           xFract="0.65035225"
                           y3="0.59807"
                           yFract="0.13334537"
                           z3="5.51769"
                           zFract="0.24845983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94066"
                           xFract="0.63908119"
                           y3="2.84608"
                           yFract="0.6345605"
                           z3="5.74043"
                           zFract="0.25164932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36809"
                           xFract="0.31653281"
                           y3="1.27215"
                           yFract="0.2836379"
                           z3="7.4811"
                           zFract="0.34377302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57763"
                           xFract="0.29425256"
                           y3="3.57824"
                           yFract="0.79780251"
                           z3="7.86114"
                           zFract="0.35435018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8753"
                           xFract="0.79564518"
                           y3="1.32261"
                           yFract="0.29488843"
                           z3="7.95428"
                           zFract="0.3587644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17701"
                           xFract="0.80200708"
                           y3="3.53125"
                           yFract="0.78732565"
                           z3="7.85313"
                           zFract="0.34655045"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.89814"
                           xFract="0.48075497"
                           y3="2.4569"
                           yFract="0.54778913"
                           z3="9.87812"
                           zFract="0.45039789"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.13527"
                           xFract="0.00036491"
                           y3="1.97291"
                           yFract="0.43987898"
                           z3="8.30778"
                           zFract="0.38513761"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28112"
                           xFract="0.93398283"
                           y3="4.2649"
                           yFract="0.95089986"
                           z3="8.88148"
                           zFract="0.39062553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09742"
                           xFract="0.14783927"
                           y3="0.57917"
                           yFract="0.12913144"
                           z3="5.39241"
                           zFract="0.25011603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41168"
                           xFract="0.14964053"
                           y3="2.85072"
                           yFract="0.63559503"
                           z3="5.47538"
                           zFract="0.24644198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71253"
                           xFract="0.65106708"
                           y3="0.60032"
                           yFract="0.13384703"
                           z3="5.51853"
                           zFract="0.24848128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93892"
                           xFract="0.63789073"
                           y3="2.85377"
                           yFract="0.63627506"
                           z3="5.73146"
                           zFract="0.25121857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3704"
                           xFract="0.31646185"
                           y3="1.27681"
                           yFract="0.28467689"
                           z3="7.48952"
                           zFract="0.34415557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59087"
                           xFract="0.29484199"
                           y3="3.59598"
                           yFract="0.80175781"
                           z3="7.8530"
                           zFract="0.35389855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87923"
                           xFract="0.79571971"
                           y3="1.32878"
                           yFract="0.29626409"
                           z3="7.9456"
                           zFract="0.3583335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18397"
                           xFract="0.80247748"
                           y3="3.53913"
                           yFract="0.78908257"
                           z3="7.82299"
                           zFract="0.34509612"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.82972"
                           xFract="0.47689439"
                           y3="2.37256"
                           yFract="0.52898473"
                           z3="9.84808"
                           zFract="0.4493198"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10711"
                           xFract="-0.00763256"
                           y3="1.9959"
                           yFract="0.44500482"
                           z3="8.28659"
                           zFract="0.38418137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29176"
                           xFract="0.93486037"
                           y3="4.27552"
                           yFract="0.95326769"
                           z3="8.86849"
                           zFract="0.38996462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09364"
                           xFract="0.14639325"
                           y3="0.58561"
                           yFract="0.1305673"
                           z3="5.38973"
                           zFract="0.24998982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40696"
                           xFract="0.14891127"
                           y3="2.84907"
                           yFract="0.63522715"
                           z3="5.47768"
                           zFract="0.2465668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7087"
                           xFract="0.65051876"
                           y3="0.59859"
                           yFract="0.13346131"
                           z3="5.51788"
                           zFract="0.24846457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94025"
                           xFract="0.63880424"
                           y3="2.84786"
                           yFract="0.63495737"
                           z3="5.73835"
                           zFract="0.25154946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36863"
                           xFract="0.31651726"
                           y3="1.27323"
                           yFract="0.28387869"
                           z3="7.48306"
                           zFract="0.34386207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58071"
                           xFract="0.29438933"
                           y3="3.58237"
                           yFract="0.79872333"
                           z3="7.85925"
                           zFract="0.35424528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87621"
                           xFract="0.79566229"
                           y3="1.32404"
                           yFract="0.29520726"
                           z3="7.95226"
                           zFract="0.35866415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17862"
                           xFract="0.80211509"
                           y3="3.53308"
                           yFract="0.78773366"
                           z3="7.84612"
                           zFract="0.34621223"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.88224"
                           xFract="0.47985786"
                           y3="2.4373"
                           yFract="0.54341913"
                           z3="9.87114"
                           zFract="0.4501474"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12873"
                           xFract="-0.00149365"
                           y3="1.97826"
                           yFract="0.44107181"
                           z3="8.30286"
                           zFract="0.38491557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28359"
                           xFract="0.93418714"
                           y3="4.26736"
                           yFract="0.95144834"
                           z3="8.87846"
                           zFract="0.3904719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09388"
                           xFract="0.14630637"
                           y3="0.58681"
                           yFract="0.13083485"
                           z3="5.39207"
                           zFract="0.25009745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40684"
                           xFract="0.14894693"
                           y3="2.84854"
                           yFract="0.63510898"
                           z3="5.47704"
                           zFract="0.24653785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70954"
                           xFract="0.65049346"
                           y3="0.60028"
                           yFract="0.13383811"
                           z3="5.51739"
                           zFract="0.24843622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94043"
                           xFract="0.63881683"
                           y3="2.84806"
                           yFract="0.63500196"
                           z3="5.73569"
                           zFract="0.25142319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36706"
                           xFract="0.31586056"
                           y3="1.27641"
                           yFract="0.2845877"
                           z3="7.48657"
                           zFract="0.34402678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58172"
                           xFract="0.29445131"
                           y3="3.58357"
                           yFract="0.79899089"
                           z3="7.85781"
                           zFract="0.35417247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87606"
                           xFract="0.79554888"
                           y3="1.3248"
                           yFract="0.29537671"
                           z3="7.94833"
                           zFract="0.35847801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18138"
                           xFract="0.80243877"
                           y3="3.53497"
                           yFract="0.78815505"
                           z3="7.84218"
                           zFract="0.34601534"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.86781"
                           xFract="0.47881402"
                           y3="2.42158"
                           yFract="0.53991421"
                           z3="9.86408"
                           zFract="0.44988241"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12522"
                           xFract="-0.00272088"
                           y3="1.9832"
                           yFract="0.44217323"
                           z3="8.30036"
                           zFract="0.38479958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28519"
                           xFract="0.93442983"
                           y3="4.26796"
                           yFract="0.95158212"
                           z3="8.87525"
                           zFract="0.39031494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0946"
                           xFract="0.14604352"
                           y3="0.59043"
                           yFract="0.13164196"
                           z3="5.3991"
                           zFract="0.25042079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40649"
                           xFract="0.14905585"
                           y3="2.84695"
                           yFract="0.63475448"
                           z3="5.47512"
                           zFract="0.24645099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71204"
                           xFract="0.65041592"
                           y3="0.60533"
                           yFract="0.13496406"
                           z3="5.51589"
                           zFract="0.24834985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.63885792"
                           y3="2.84863"
                           yFract="0.63512905"
                           z3="5.72774"
                           zFract="0.25104584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36236"
                           xFract="0.31389238"
                           y3="1.28595"
                           yFract="0.28671474"
                           z3="7.49712"
                           zFract="0.34452184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58475"
                           xFract="0.29463617"
                           y3="3.58718"
                           yFract="0.79979577"
                           z3="7.85351"
                           zFract="0.35395495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8756"
                           xFract="0.79520784"
                           y3="1.32707"
                           yFract="0.29588283"
                           z3="7.93656"
                           zFract="0.3579206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18966"
                           xFract="0.80341093"
                           y3="3.54063"
                           yFract="0.78941701"
                           z3="7.83035"
                           zFract="0.34542421"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.82453"
                           xFract="0.47568443"
                           y3="2.37442"
                           yFract="0.52939944"
                           z3="9.84291"
                           zFract="0.4490879"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.11471"
                           xFract="-0.00639871"
                           y3="1.99802"
                           yFract="0.44547749"
                           z3="8.29287"
                           zFract="0.384452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28998"
                           xFract="0.93515596"
                           y3="4.26976"
                           yFract="0.95198345"
                           z3="8.86562"
                           zFract="0.38984406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09605"
                           xFract="0.14552087"
                           y3="0.59766"
                           yFract="0.13325396"
                           z3="5.41315"
                           zFract="0.25106698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40577"
                           xFract="0.14927095"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.47129"
                           zFract="0.24627781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71705"
                           xFract="0.65026166"
                           y3="0.61544"
                           yFract="0.13721818"
                           z3="5.5129"
                           zFract="0.24817753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94204"
                           xFract="0.63893595"
                           y3="2.84979"
                           yFract="0.63538768"
                           z3="5.71182"
                           zFract="0.25029019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35296"
                           xFract="0.30995602"
                           y3="1.30503"
                           yFract="0.2909688"
                           z3="7.5182"
                           zFract="0.34551101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59081"
                           xFract="0.29500698"
                           y3="3.59439"
                           yFract="0.80140331"
                           z3="7.84489"
                           zFract="0.353519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87468"
                           xFract="0.79452464"
                           y3="1.33162"
                           yFract="0.2968973"
                           z3="7.91301"
                           zFract="0.35680528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20621"
                           xFract="0.80535219"
                           y3="3.55196"
                           yFract="0.79194314"
                           z3="7.8067"
                           zFract="0.34424245"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73797"
                           xFract="0.46942526"
                           y3="2.2801"
                           yFract="0.5083699"
                           z3="9.80057"
                           zFract="0.44749889"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09368"
                           xFract="-0.01375741"
                           y3="2.02767"
                           yFract="0.45208824"
                           z3="8.27789"
                           zFract="0.38375686"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29957"
                           xFract="0.93661127"
                           y3="4.27335"
                           yFract="0.95278387"
                           z3="8.84635"
                           zFract="0.38890182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.24321942</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.22791689</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-30.23811857</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6043</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5098467E-03</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="1.09605"
                        xFract="0.14552087"
                        y3="0.59766"
                        yFract="0.13325396"
                        z3="5.41315"
                        zFract="0.25106698"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.40577"
                        xFract="0.14927095"
                        y3="2.84376"
                        yFract="0.63404324"
                        z3="5.47129"
                        zFract="0.24627781"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.71705"
                        xFract="0.65026166"
                        y3="0.61544"
                        yFract="0.13721818"
                        z3="5.5129"
                        zFract="0.24817753"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94204"
                        xFract="0.63893595"
                        y3="2.84979"
                        yFract="0.63538768"
                        z3="5.71182"
                        zFract="0.25029019"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.35296"
                        xFract="0.30995602"
                        y3="1.30503"
                        yFract="0.2909688"
                        z3="7.5182"
                        zFract="0.34551101"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.59081"
                        xFract="0.29500698"
                        y3="3.59439"
                        yFract="0.80140331"
                        z3="7.84489"
                        zFract="0.353519"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.87468"
                        xFract="0.79452464"
                        y3="1.33162"
                        yFract="0.2968973"
                        z3="7.91301"
                        zFract="0.35680528"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.20621"
                        xFract="0.80535219"
                        y3="3.55196"
                        yFract="0.79194314"
                        z3="7.8067"
                        zFract="0.34424245"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.73797"
                        xFract="0.46942526"
                        y3="2.2801"
                        yFract="0.5083699"
                        z3="9.80057"
                        zFract="0.44749889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.09368"
                        xFract="-0.01375741"
                        y3="2.02767"
                        yFract="0.45208824"
                        z3="8.27789"
                        zFract="0.38375686"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.29957"
                        xFract="0.93661127"
                        y3="4.27335"
                        yFract="0.95278387"
                        z3="8.84635"
                        zFract="0.38890182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
