<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-29T12:58:43.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.36763777"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521194"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675496"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6622104"
                        xFract="0.63942129"
                        y3="0.61758551"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398783"
                        xFract="0.63762227"
                        y3="2.86500895"
                        yFract="0.63878089"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920536"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431048"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159798"
                        yFract="0.79186242"
                        z3="7.71803188"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8209031"
                        xFract="0.78923468"
                        y3="1.28563969"
                        yFract="0.28664555"
                        z3="7.7197295"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149244"
                        yFract="0.79183889"
                        z3="7.8781809"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.69479402"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901105"
                        zFract="0.43776589"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="1.74733696"
                        xFract="0.0350313"
                        y3="2.72621691"
                        yFract="0.60783589"
                        z3="9.60624198"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818097"
                        zFract="0.39479975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.82237225"
                        xFract="0.4601245"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="9.07818096"
                        zFract="0.40701704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.3676377"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521195"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675492"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66221041"
                        xFract="0.63942129"
                        y3="0.61758552"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398784"
                        xFract="0.63762227"
                        y3="2.86500897"
                        yFract="0.6387809"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920535"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431058"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159799"
                        yFract="0.79186242"
                        z3="7.71803196"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82090312"
                        xFract="0.78923468"
                        y3="1.2856397"
                        yFract="0.28664555"
                        z3="7.71972956"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149243"
                        yFract="0.79183889"
                        z3="7.87818094"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.694794"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901094"
                        zFract="0.43776589"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="1.74733699"
                        xFract="0.0350313"
                        y3="2.72621692"
                        yFract="0.60783589"
                        z3="9.60624203"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818095"
                        zFract="0.39479975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.82237224"
                        xFract="0.4601245"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="9.07818094"
                        zFract="0.40701704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">192.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05877"
                           xFract="0.13616895"
                           y3="0.61697"
                           yFract="0.13755931"
                           z3="5.36764"
                           zFract="0.24899653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35521"
                           xFract="0.13598777"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.52675"
                           zFract="0.24898586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66221"
                           xFract="0.63942071"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.52691"
                           zFract="0.24899275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94399"
                           xFract="0.63762257"
                           y3="2.86501"
                           yFract="0.63878113"
                           z3="5.66177"
                           zFract="0.24789931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23921"
                           xFract="0.28819807"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.47431"
                           zFract="0.34377335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50701"
                           xFract="0.28355836"
                           y3="3.5516"
                           yFract="0.79186287"
                           z3="7.71803"
                           zFract="0.34785087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8209"
                           xFract="0.78923405"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.71973"
                           zFract="0.34792418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12237"
                           xFract="0.78919568"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.87818"
                           zFract="0.34785541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69479"
                           xFract="0.60326"
                           y3="2.74062"
                           yFract="0.6110472"
                           z3="9.66901"
                           zFract="0.43776585"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.74734"
                           xFract="0.03503154"
                           y3="2.72622"
                           yFract="0.60783658"
                           z3="9.60624"
                           zFract="0.44333522"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.97818"
                           zFract="0.39479971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82237"
                           xFract="0.46012433"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="9.07818"
                           zFract="0.40701701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05926"
                           xFract="0.13619816"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.36585"
                           zFract="0.24890973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35549"
                           xFract="0.13613964"
                           y3="2.87447"
                           yFract="0.64089032"
                           z3="5.52477"
                           zFract="0.24889317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66168"
                           xFract="0.63927605"
                           y3="0.61797"
                           yFract="0.13778227"
                           z3="5.52537"
                           zFract="0.24892103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94395"
                           xFract="0.63767259"
                           y3="2.86449"
                           yFract="0.63866519"
                           z3="5.66353"
                           zFract="0.24798328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23938"
                           xFract="0.28869295"
                           y3="1.29877"
                           yFract="0.28957308"
                           z3="7.47848"
                           zFract="0.34397642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50906"
                           xFract="0.28346379"
                           y3="3.55602"
                           yFract="0.79284835"
                           z3="7.71198"
                           zFract="0.34755232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81998"
                           xFract="0.78940825"
                           y3="1.28247"
                           yFract="0.28593884"
                           z3="7.71761"
                           zFract="0.34783217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12275"
                           xFract="0.78844839"
                           y3="3.55888"
                           yFract="0.79348602"
                           z3="7.86567"
                           zFract="0.34725213"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64845"
                           xFract="0.59545729"
                           y3="2.73021"
                           yFract="0.60872619"
                           z3="9.6847"
                           zFract="0.43865673"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78843"
                           xFract="0.04460472"
                           y3="2.71155"
                           yFract="0.60456576"
                           z3="9.63033"
                           zFract="0.44437699"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42488"
                           xFract="0.96181913"
                           y3="4.26451"
                           yFract="0.95081291"
                           z3="8.96969"
                           zFract="0.39437043"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82305"
                           xFract="0.45935731"
                           y3="4.25958"
                           yFract="0.94971372"
                           z3="9.0682"
                           zFract="0.40653098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06074"
                           xFract="0.13628881"
                           y3="0.61932"
                           yFract="0.13808326"
                           z3="5.36049"
                           zFract="0.2486498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35631"
                           xFract="0.13659137"
                           y3="2.87183"
                           yFract="0.64030171"
                           z3="5.5188"
                           zFract="0.24861373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66009"
                           xFract="0.63884204"
                           y3="0.61911"
                           yFract="0.13803644"
                           z3="5.52075"
                           zFract="0.24870589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94382"
                           xFract="0.63782072"
                           y3="2.86293"
                           yFract="0.63831737"
                           z3="5.66881"
                           zFract="0.24823521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23991"
                           xFract="0.29018258"
                           y3="1.28628"
                           yFract="0.28678831"
                           z3="7.49099"
                           zFract="0.34458559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51522"
                           xFract="0.28317979"
                           y3="3.5693"
                           yFract="0.79580925"
                           z3="7.69381"
                           zFract="0.34665566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81722"
                           xFract="0.78992975"
                           y3="1.27297"
                           yFract="0.28382072"
                           z3="7.71125"
                           zFract="0.34755613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12389"
                           xFract="0.78620876"
                           y3="3.58103"
                           yFract="0.79842457"
                           z3="7.82815"
                           zFract="0.34544279"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50941"
                           xFract="0.57204529"
                           y3="2.69898"
                           yFract="0.60176316"
                           z3="9.73175"
                           zFract="0.44132848"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.91171"
                           xFract="0.07332728"
                           y3="2.66753"
                           yFract="0.59475109"
                           z3="9.7026"
                           zFract="0.44750228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43239"
                           xFract="0.95893627"
                           y3="4.30354"
                           yFract="0.95951502"
                           z3="8.94421"
                           zFract="0.3930822"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82508"
                           xFract="0.45705761"
                           y3="4.28382"
                           yFract="0.95511826"
                           z3="9.03825"
                           zFract="0.40507251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06127"
                           xFract="0.13632131"
                           y3="0.61995"
                           yFract="0.13822373"
                           z3="5.35858"
                           zFract="0.24855716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35661"
                           xFract="0.13675377"
                           y3="2.87089"
                           yFract="0.64009213"
                           z3="5.51668"
                           zFract="0.24851447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65952"
                           xFract="0.63868631"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.5191"
                           zFract="0.24862905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94377"
                           xFract="0.63787213"
                           y3="2.86238"
                           yFract="0.63819474"
                           z3="5.67069"
                           zFract="0.24832491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2401"
                           xFract="0.29071354"
                           y3="1.28183"
                           yFract="0.28579614"
                           z3="7.49545"
                           zFract="0.34480276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51741"
                           xFract="0.28307674"
                           y3="3.57404"
                           yFract="0.79686608"
                           z3="7.68733"
                           zFract="0.34633589"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81623"
                           xFract="0.79011486"
                           y3="1.26958"
                           yFract="0.28306489"
                           z3="7.70898"
                           zFract="0.34745762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1243"
                           xFract="0.78541063"
                           y3="3.58893"
                           yFract="0.80018595"
                           z3="7.81476"
                           zFract="0.34479708"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45981"
                           xFract="0.5636934"
                           y3="2.68784"
                           yFract="0.59927939"
                           z3="9.74854"
                           zFract="0.44228184"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.95568"
                           xFract="0.08357164"
                           y3="2.65183"
                           yFract="0.59125062"
                           z3="9.72837"
                           zFract="0.44861667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43507"
                           xFract="0.9579073"
                           y3="4.31747"
                           yFract="0.96262084"
                           z3="8.93512"
                           zFract="0.39262261"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82581"
                           xFract="0.45623806"
                           y3="4.29247"
                           yFract="0.95704686"
                           z3="9.02757"
                           zFract="0.4045524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06148"
                           xFract="0.13633414"
                           y3="0.6202"
                           yFract="0.13827947"
                           z3="5.35782"
                           zFract="0.2485203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35673"
                           xFract="0.13681806"
                           y3="2.87052"
                           yFract="0.64000963"
                           z3="5.51583"
                           zFract="0.24847467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65929"
                           xFract="0.63862407"
                           y3="0.61968"
                           yFract="0.13816353"
                           z3="5.51845"
                           zFract="0.2485988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94376"
                           xFract="0.63789463"
                           y3="2.86216"
                           yFract="0.63814569"
                           z3="5.67143"
                           zFract="0.2483602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24018"
                           xFract="0.29092559"
                           y3="1.28006"
                           yFract="0.28540151"
                           z3="7.49722"
                           zFract="0.34488894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51828"
                           xFract="0.28303725"
                           y3="3.57591"
                           yFract="0.79728302"
                           z3="7.68476"
                           zFract="0.34620908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81585"
                           xFract="0.79019022"
                           y3="1.26824"
                           yFract="0.28276612"
                           z3="7.70809"
                           zFract="0.34741899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12446"
                           xFract="0.78509505"
                           y3="3.59205"
                           yFract="0.80088158"
                           z3="7.80947"
                           zFract="0.34454199"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4402"
                           xFract="0.56039089"
                           y3="2.68344"
                           yFract="0.59829837"
                           z3="9.75518"
                           zFract="0.44265885"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.97307"
                           xFract="0.08762333"
                           y3="2.64562"
                           yFract="0.58986605"
                           z3="9.73857"
                           zFract="0.44905779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43613"
                           xFract="0.95750027"
                           y3="4.32298"
                           yFract="0.96384935"
                           z3="8.93153"
                           zFract="0.39244109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82609"
                           xFract="0.45591236"
                           y3="4.29589"
                           yFract="0.95780938"
                           z3="9.02334"
                           zFract="0.40434643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06257"
                           xFract="0.13636717"
                           y3="0.6218"
                           yFract="0.1386362"
                           z3="5.35388"
                           zFract="0.24832872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3577"
                           xFract="0.13733212"
                           y3="2.86758"
                           yFract="0.63935413"
                           z3="5.51293"
                           zFract="0.24834005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65821"
                           xFract="0.63811763"
                           y3="0.62236"
                           yFract="0.13876106"
                           z3="5.51255"
                           zFract="0.24831926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94361"
                           xFract="0.63806888"
                           y3="2.86033"
                           yFract="0.63773767"
                           z3="5.67283"
                           zFract="0.2484297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23794"
                           xFract="0.29085571"
                           y3="1.27679"
                           yFract="0.28467243"
                           z3="7.50927"
                           zFract="0.34546902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52369"
                           xFract="0.2834179"
                           y3="3.5819"
                           yFract="0.79861854"
                           z3="7.67595"
                           zFract="0.34576808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8163"
                           xFract="0.78986073"
                           y3="1.27199"
                           yFract="0.28360222"
                           z3="7.70828"
                           zFract="0.34742039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12346"
                           xFract="0.78435974"
                           y3="3.59693"
                           yFract="0.80196962"
                           z3="7.80856"
                           zFract="0.34449382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.44185"
                           xFract="0.56304441"
                           y3="2.66242"
                           yFract="0.59361177"
                           z3="9.78543"
                           zFract="0.44411547"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.96164"
                           xFract="0.08821346"
                           y3="2.62041"
                           yFract="0.58424524"
                           z3="9.76626"
                           zFract="0.45043845"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43688"
                           xFract="0.95559728"
                           y3="4.34142"
                           yFract="0.96796072"
                           z3="8.91442"
                           zFract="0.3916014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83131"
                           xFract="0.45505014"
                           y3="4.31274"
                           yFract="0.96156625"
                           z3="8.9954"
                           zFract="0.40298587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06584"
                           xFract="0.13646404"
                           y3="0.62662"
                           yFract="0.13971087"
                           z3="5.34205"
                           zFract="0.24775345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36063"
                           xFract="0.13887814"
                           y3="2.85876"
                           yFract="0.63738763"
                           z3="5.50421"
                           zFract="0.24793518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65497"
                           xFract="0.63660164"
                           y3="0.63037"
                           yFract="0.14054696"
                           z3="5.49487"
                           zFract="0.24748162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94317"
                           xFract="0.63859243"
                           y3="2.85485"
                           yFract="0.63651586"
                           z3="5.67703"
                           zFract="0.24863815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23122"
                           xFract="0.29064939"
                           y3="1.26695"
                           yFract="0.28247851"
                           z3="7.54545"
                           zFract="0.34721072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53991"
                           xFract="0.28455791"
                           y3="3.59987"
                           yFract="0.80262512"
                           z3="7.64949"
                           zFract="0.34444369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81767"
                           xFract="0.78887503"
                           y3="1.28325"
                           yFract="0.28611275"
                           z3="7.70885"
                           zFract="0.34742451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12044"
                           xFract="0.78215216"
                           y3="3.61155"
                           yFract="0.80522929"
                           z3="7.80584"
                           zFract="0.34434987"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4468"
                           xFract="0.57100497"
                           y3="2.59936"
                           yFract="0.57955194"
                           z3="9.87618"
                           zFract="0.44848533"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.92736"
                           xFract="0.08998688"
                           y3="2.54477"
                           yFract="0.56738058"
                           z3="9.84934"
                           zFract="0.45458088"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43912"
                           xFract="0.94988304"
                           y3="4.39677"
                           yFract="0.98030153"
                           z3="8.86311"
                           zFract="0.38908325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.84694"
                           xFract="0.452461"
                           y3="4.36326"
                           yFract="0.97283016"
                           z3="8.91157"
                           zFract="0.39890385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07237"
                           xFract="0.13665695"
                           y3="0.63625"
                           yFract="0.14185797"
                           z3="5.3184"
                           zFract="0.24660344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.14197101"
                           y3="2.84113"
                           yFract="0.63345685"
                           z3="5.48677"
                           zFract="0.24712539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64848"
                           xFract="0.6335666"
                           y3="0.6464"
                           yFract="0.144121"
                           z3="5.45952"
                           zFract="0.24580684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94229"
                           xFract="0.63964066"
                           y3="2.84388"
                           yFract="0.63406999"
                           z3="5.68544"
                           zFract="0.24905554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21778"
                           xFract="0.29023453"
                           y3="1.24729"
                           yFract="0.27809512"
                           z3="7.6178"
                           zFract="0.35069361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57235"
                           xFract="0.28683904"
                           y3="3.6358"
                           yFract="0.81063606"
                           z3="7.59658"
                           zFract="0.34179539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82041"
                           xFract="0.78690252"
                           y3="1.30578"
                           yFract="0.29113602"
                           z3="7.7100"
                           zFract="0.34743319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11442"
                           xFract="0.77773863"
                           y3="3.64081"
                           yFract="0.81175309"
                           z3="7.8004"
                           zFract="0.34406188"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45669"
                           xFract="0.58692528"
                           y3="2.47323"
                           yFract="0.55143006"
                           z3="10.05768"
                           zFract="0.45722509"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85878"
                           xFract="0.09352987"
                           y3="2.39349"
                           yFract="0.53365127"
                           z3="10.01549"
                           zFract="0.46286533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86704"
                           xFract="0.93846027"
                           y3="0.02233"
                           yFract="0.00497869"
                           z3="8.44392"
                           zFract="0.38404617"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87822"
                           xFract="0.4472855"
                           y3="4.46431"
                           yFract="0.99536021"
                           z3="8.74391"
                           zFract="0.39073972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07035"
                           xFract="0.13659739"
                           y3="0.63327"
                           yFract="0.14119355"
                           z3="5.32571"
                           zFract="0.24695891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36468"
                           xFract="0.14101386"
                           y3="2.84658"
                           yFract="0.63467198"
                           z3="5.49216"
                           zFract="0.24737568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.63450495"
                           y3="0.64145"
                           yFract="0.14301736"
                           z3="5.47045"
                           zFract="0.24632465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94256"
                           xFract="0.63931636"
                           y3="2.84727"
                           yFract="0.63482582"
                           z3="5.68284"
                           zFract="0.24892651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22194"
                           xFract="0.29036463"
                           y3="1.25336"
                           yFract="0.27944849"
                           z3="7.59544"
                           zFract="0.3496172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56233"
                           xFract="0.28613578"
                           y3="3.62469"
                           yFract="0.80815898"
                           z3="7.61293"
                           zFract="0.34261375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81957"
                           xFract="0.78751312"
                           y3="1.29882"
                           yFract="0.28958423"
                           z3="7.70965"
                           zFract="0.34743074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11628"
                           xFract="0.77910223"
                           y3="3.63177"
                           yFract="0.80973753"
                           z3="7.80208"
                           zFract="0.34415082"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45363"
                           xFract="0.58200337"
                           y3="2.51222"
                           yFract="0.56012325"
                           z3="10.00158"
                           zFract="0.45452371"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87998"
                           xFract="0.09243518"
                           y3="2.44025"
                           yFract="0.54407686"
                           z3="9.96413"
                           zFract="0.46030446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86565"
                           xFract="0.94199098"
                           y3="-0.01188"
                           yFract="-0.00264876"
                           z3="8.47564"
                           zFract="0.3856029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86855"
                           xFract="0.44888448"
                           y3="4.43308"
                           yFract="0.98839719"
                           z3="8.79573"
                           zFract="0.39326308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07112"
                           xFract="0.13611986"
                           y3="0.63891"
                           yFract="0.14245104"
                           z3="5.31792"
                           zFract="0.24657997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36257"
                           xFract="0.14097355"
                           y3="2.84327"
                           yFract="0.63393399"
                           z3="5.4993"
                           zFract="0.24772394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64894"
                           xFract="0.63401649"
                           y3="0.64315"
                           yFract="0.14339639"
                           z3="5.46676"
                           zFract="0.2461523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94714"
                           xFract="0.64042059"
                           y3="2.8453"
                           yFract="0.63438659"
                           z3="5.67826"
                           zFract="0.24870064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21843"
                           xFract="0.28406852"
                           y3="1.30394"
                           yFract="0.29072578"
                           z3="7.6081"
                           zFract="0.35013977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56122"
                           xFract="0.28696739"
                           y3="3.61527"
                           yFract="0.8060587"
                           z3="7.63012"
                           zFract="0.34344319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8157"
                           xFract="0.77975469"
                           y3="1.36194"
                           yFract="0.30365743"
                           z3="7.70161"
                           zFract="0.34695741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12658"
                           xFract="0.7820853"
                           y3="3.62284"
                           yFract="0.8077465"
                           z3="7.82143"
                           zFract="0.34504836"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45559"
                           xFract="0.58755447"
                           y3="2.46565"
                           yFract="0.54974003"
                           z3="10.03958"
                           zFract="0.45638752"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.85947"
                           xFract="0.09259485"
                           y3="2.40311"
                           yFract="0.53579614"
                           z3="9.98128"
                           zFract="0.46123428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86891"
                           xFract="0.94500352"
                           y3="-0.03333"
                           yFract="-0.00743124"
                           z3="8.46429"
                           zFract="0.38509417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87808"
                           xFract="0.45008053"
                           y3="4.4389"
                           yFract="0.98969481"
                           z3="8.74854"
                           zFract="0.39100087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07246"
                           xFract="0.13527274"
                           y3="0.64887"
                           yFract="0.14467171"
                           z3="5.30417"
                           zFract="0.24591116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35884"
                           xFract="0.14090104"
                           y3="2.83743"
                           yFract="0.6326319"
                           z3="5.51191"
                           zFract="0.24833902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6462"
                           xFract="0.63315358"
                           y3="0.64615"
                           yFract="0.14406526"
                           z3="5.46024"
                           zFract="0.24584778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95524"
                           xFract="0.64237306"
                           y3="2.84182"
                           yFract="0.63361069"
                           z3="5.67016"
                           zFract="0.24830116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21224"
                           xFract="0.27294951"
                           y3="1.39328"
                           yFract="0.31064498"
                           z3="7.63048"
                           zFract="0.35106363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55927"
                           xFract="0.28843959"
                           y3="3.59862"
                           yFract="0.80234643"
                           z3="7.66048"
                           zFract="0.34490809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80886"
                           xFract="0.76604777"
                           y3="1.47345"
                           yFract="0.32851964"
                           z3="7.68741"
                           zFract="0.34612139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14477"
                           xFract="0.78735341"
                           y3="3.60707"
                           yFract="0.80423043"
                           z3="7.85563"
                           zFract="0.34663472"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45904"
                           xFract="0.59735632"
                           y3="2.3834"
                           yFract="0.53140161"
                           z3="10.10671"
                           zFract="0.45968008"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82324"
                           xFract="0.09287622"
                           y3="2.33751"
                           yFract="0.52117"
                           z3="10.01157"
                           zFract="0.46287654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87466"
                           xFract="0.95032442"
                           y3="-0.07123"
                           yFract="-0.0158814"
                           z3="8.44424"
                           zFract="0.38419553"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.89491"
                           xFract="0.45219253"
                           y3="4.44918"
                           yFract="0.99198684"
                           z3="8.6652"
                           zFract="0.38700569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07024"
                           xFract="0.13517563"
                           y3="0.64588"
                           yFract="0.14400507"
                           z3="5.31301"
                           zFract="0.24633936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3596"
                           xFract="0.14023943"
                           y3="2.84471"
                           yFract="0.63425505"
                           z3="5.52309"
                           zFract="0.2488518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6453"
                           xFract="0.63347825"
                           y3="0.64166"
                           yFract="0.14306418"
                           z3="5.47421"
                           zFract="0.24651656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95869"
                           xFract="0.64132302"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.65739"
                           zFract="0.24766329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20936"
                           xFract="0.26717391"
                           y3="1.44027"
                           yFract="0.32112184"
                           z3="7.63971"
                           zFract="0.35142865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55775"
                           xFract="0.28540471"
                           y3="3.6233"
                           yFract="0.80784907"
                           z3="7.6932"
                           zFract="0.34641399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80553"
                           xFract="0.7654273"
                           y3="1.47324"
                           yFract="0.32847282"
                           z3="7.71028"
                           zFract="0.34720966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16418"
                           xFract="0.78881582"
                           y3="3.62769"
                           yFract="0.80882786"
                           z3="7.88058"
                           zFract="0.34772066"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.43534"
                           xFract="0.5985852"
                           y3="2.33108"
                           yFract="0.51973637"
                           z3="10.12669"
                           zFract="0.4607779"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82541"
                           xFract="0.09758941"
                           y3="2.29885"
                           yFract="0.51255039"
                           z3="10.01214"
                           zFract="0.46296172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8758"
                           xFract="0.9514733"
                           y3="-0.07959"
                           yFract="-0.01774534"
                           z3="8.41572"
                           zFract="0.3828615"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.89736"
                           xFract="0.45413999"
                           y3="4.43591"
                           yFract="0.98902816"
                           z3="8.62019"
                           zFract="0.38489858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06857"
                           xFract="0.13510155"
                           y3="0.64364"
                           yFract="0.14350564"
                           z3="5.31964"
                           zFract="0.24666053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36017"
                           xFract="0.13974212"
                           y3="2.85018"
                           yFract="0.63547464"
                           z3="5.53149"
                           zFract="0.24923707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64463"
                           xFract="0.63372411"
                           y3="0.63828"
                           yFract="0.14231057"
                           z3="5.4847"
                           zFract="0.24701874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96129"
                           xFract="0.64053735"
                           y3="2.86888"
                           yFract="0.63964398"
                           z3="5.6478"
                           zFract="0.24718425"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20719"
                           xFract="0.26283833"
                           y3="1.47553"
                           yFract="0.32898339"
                           z3="7.64663"
                           zFract="0.3517023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55661"
                           xFract="0.28312522"
                           y3="3.64184"
                           yFract="0.81198273"
                           z3="7.71776"
                           zFract="0.34754431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80303"
                           xFract="0.76496064"
                           y3="1.47309"
                           yFract="0.32843937"
                           z3="7.72744"
                           zFract="0.34802621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17875"
                           xFract="0.7899145"
                           y3="3.64316"
                           yFract="0.81227704"
                           z3="7.89931"
                           zFract="0.34853589"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.41755"
                           xFract="0.59950729"
                           y3="2.29181"
                           yFract="0.51098075"
                           z3="10.14169"
                           zFract="0.46160206"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82704"
                           xFract="0.10112756"
                           y3="2.26983"
                           yFract="0.5060801"
                           z3="10.01258"
                           zFract="0.46302623"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87665"
                           xFract="0.95233399"
                           y3="-0.08586"
                           yFract="-0.0191433"
                           z3="8.39431"
                           zFract="0.38186004"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.89919"
                           xFract="0.45559996"
                           y3="4.42595"
                           yFract="0.98680749"
                           z3="8.58641"
                           zFract="0.38331722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06462"
                           xFract="0.13415242"
                           y3="0.64531"
                           yFract="0.14387798"
                           z3="5.33581"
                           zFract="0.24743154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36545"
                           xFract="0.13978666"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.53548"
                           zFract="0.24939529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64566"
                           xFract="0.63334461"
                           y3="0.64349"
                           yFract="0.14347219"
                           z3="5.50038"
                           zFract="0.24774637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95833"
                           xFract="0.63917656"
                           y3="2.87598"
                           yFract="0.64122699"
                           z3="5.6601"
                           zFract="0.24776087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20998"
                           xFract="0.26434729"
                           y3="1.4668"
                           yFract="0.32703696"
                           z3="7.6562"
                           zFract="0.35216005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59142"
                           xFract="0.28816353"
                           y3="3.65707"
                           yFract="0.81537841"
                           z3="7.72261"
                           zFract="0.3476471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80319"
                           xFract="0.76643427"
                           y3="1.4601"
                           yFract="0.32554313"
                           z3="7.74933"
                           zFract="0.34907955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17206"
                           xFract="0.7872695"
                           y3="3.65533"
                           yFract="0.81499046"
                           z3="7.89397"
                           zFract="0.34828309"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.40511"
                           xFract="0.60025311"
                           y3="2.26344"
                           yFract="0.50465539"
                           z3="10.13389"
                           zFract="0.46131757"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82349"
                           xFract="0.10284019"
                           y3="2.24823"
                           yFract="0.50126418"
                           z3="9.99956"
                           zFract="0.46245866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87071"
                           xFract="0.94922981"
                           y3="-0.06825"
                           yFract="-0.01521698"
                           z3="8.39717"
                           zFract="0.38198262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88547"
                           xFract="0.45309853"
                           y3="4.42459"
                           yFract="0.98650426"
                           z3="8.57279"
                           zFract="0.3827169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06209"
                           xFract="0.13354557"
                           y3="0.64637"
                           yFract="0.14411432"
                           z3="5.34614"
                           zFract="0.24792413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36883"
                           xFract="0.13981594"
                           y3="2.86459"
                           yFract="0.63868748"
                           z3="5.53803"
                           zFract="0.24949638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64632"
                           xFract="0.63310237"
                           y3="0.64682"
                           yFract="0.14421465"
                           z3="5.5104"
                           zFract="0.24821134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95644"
                           xFract="0.63830805"
                           y3="2.88051"
                           yFract="0.642237"
                           z3="5.66797"
                           zFract="0.24812983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21176"
                           xFract="0.26531003"
                           y3="1.46123"
                           yFract="0.32579507"
                           z3="7.66231"
                           zFract="0.3524523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61367"
                           xFract="0.29138447"
                           y3="3.6668"
                           yFract="0.8175478"
                           z3="7.72571"
                           zFract="0.34771281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8033"
                           xFract="0.76737624"
                           y3="1.45181"
                           yFract="0.3236948"
                           z3="7.76332"
                           zFract="0.3497527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16778"
                           xFract="0.78557798"
                           y3="3.66311"
                           yFract="0.81672508"
                           z3="7.89056"
                           zFract="0.34812167"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.39715"
                           xFract="0.60072666"
                           y3="2.24532"
                           yFract="0.50061537"
                           z3="10.12891"
                           zFract="0.461136"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.82122"
                           xFract="0.10393399"
                           y3="2.23443"
                           yFract="0.49818734"
                           z3="9.99124"
                           zFract="0.46209598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86692"
                           xFract="0.94724653"
                           y3="-0.05699"
                           yFract="-0.01270646"
                           z3="8.39899"
                           zFract="0.38206056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8767"
                           xFract="0.45149966"
                           y3="4.42372"
                           yFract="0.98631029"
                           z3="8.56409"
                           zFract="0.38233346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05907"
                           xFract="0.13165674"
                           y3="0.65812"
                           yFract="0.14673409"
                           z3="5.35871"
                           zFract="0.24850589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37394"
                           xFract="0.13998755"
                           y3="2.87194"
                           yFract="0.64032623"
                           z3="5.54447"
                           zFract="0.249773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64689"
                           xFract="0.63176098"
                           y3="0.65989"
                           yFract="0.14712873"
                           z3="5.52014"
                           zFract="0.24864711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95682"
                           xFract="0.63835931"
                           y3="2.88071"
                           yFract="0.64228159"
                           z3="5.68469"
                           zFract="0.24891674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21677"
                           xFract="0.26516133"
                           y3="1.47129"
                           yFract="0.32803805"
                           z3="7.66818"
                           zFract="0.35269781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6174"
                           xFract="0.29213224"
                           y3="3.66656"
                           yFract="0.81749429"
                           z3="7.72366"
                           zFract="0.34760579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80583"
                           xFract="0.76744333"
                           y3="1.45561"
                           yFract="0.32454204"
                           z3="7.78307"
                           zFract="0.35067025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17911"
                           xFract="0.78836259"
                           y3="3.65776"
                           yFract="0.81553225"
                           z3="7.87803"
                           zFract="0.34750713"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.39161"
                           xFract="0.6027176"
                           y3="2.21775"
                           yFract="0.49446838"
                           z3="10.11211"
                           zFract="0.46040591"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.80747"
                           xFract="0.10379349"
                           y3="2.21176"
                           yFract="0.49313285"
                           z3="9.96849"
                           zFract="0.46110086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86806"
                           xFract="0.94715373"
                           y3="-0.05417"
                           yFract="-0.01207771"
                           z3="8.41041"
                           zFract="0.38259101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86358"
                           xFract="0.4491853"
                           y3="4.42172"
                           yFract="0.98586437"
                           z3="8.57525"
                           zFract="0.38290085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05561"
                           xFract="0.12949181"
                           y3="0.67159"
                           yFract="0.14973735"
                           z3="5.37312"
                           zFract="0.2491728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37981"
                           xFract="0.14018502"
                           y3="2.88038"
                           yFract="0.64220801"
                           z3="5.55186"
                           zFract="0.2500904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64755"
                           xFract="0.63022598"
                           y3="0.67486"
                           yFract="0.15046643"
                           z3="5.53132"
                           zFract="0.24914733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95726"
                           xFract="0.63841883"
                           y3="2.88094"
                           yFract="0.64233287"
                           z3="5.70385"
                           zFract="0.24981847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2225"
                           xFract="0.26498855"
                           y3="1.48282"
                           yFract="0.33060877"
                           z3="7.67492"
                           zFract="0.35297981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62168"
                           xFract="0.29299079"
                           y3="3.66628"
                           yFract="0.81743186"
                           z3="7.72131"
                           zFract="0.34748311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80874"
                           xFract="0.76752058"
                           y3="1.45998"
                           yFract="0.32551637"
                           z3="7.80571"
                           zFract="0.35172202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1921"
                           xFract="0.79155363"
                           y3="3.65164"
                           yFract="0.81416774"
                           z3="7.86367"
                           zFract="0.3468028"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38525"
                           xFract="0.60499648"
                           y3="2.18616"
                           yFract="0.48742509"
                           z3="10.09285"
                           zFract="0.45956892"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.79169"
                           xFract="0.10362816"
                           y3="2.18578"
                           yFract="0.48734036"
                           z3="9.94242"
                           zFract="0.45996059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86937"
                           xFract="0.94704715"
                           y3="-0.05093"
                           yFract="-0.01135533"
                           z3="8.4235"
                           zFract="0.38319901"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.84855"
                           xFract="0.44653501"
                           y3="4.41942"
                           yFract="0.98535156"
                           z3="8.58805"
                           zFract="0.38355157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           xFract="0.12819637"
                           y3="0.68778"
                           yFract="0.15334707"
                           z3="5.37634"
                           zFract="0.24929008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38385"
                           xFract="0.14002427"
                           y3="2.88886"
                           yFract="0.64409871"
                           z3="5.54613"
                           zFract="0.24979442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64557"
                           xFract="0.62835939"
                           y3="0.68822"
                           yFract="0.15344517"
                           z3="5.53199"
                           zFract="0.24916232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9645"
                           xFract="0.63925655"
                           y3="2.8860"
                           yFract="0.64346104"
                           z3="5.70639"
                           zFract="0.24990889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23199"
                           xFract="0.2676962"
                           y3="1.47496"
                           yFract="0.32885631"
                           z3="7.67833"
                           zFract="0.35312633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60354"
                           xFract="0.28911618"
                           y3="3.66959"
                           yFract="0.81816986"
                           z3="7.72422"
                           zFract="0.34766713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81301"
                           xFract="0.76767416"
                           y3="1.46603"
                           yFract="0.32686528"
                           z3="7.82243"
                           zFract="0.35248794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19235"
                           xFract="0.79018037"
                           y3="3.66444"
                           yFract="0.81702162"
                           z3="7.86759"
                           zFract="0.34696553"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.36974"
                           xFract="0.60522986"
                           y3="2.15706"
                           yFract="0.48093696"
                           z3="10.07663"
                           zFract="0.45889751"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78023"
                           xFract="0.10394927"
                           y3="2.16294"
                           yFract="0.48224797"
                           z3="9.92213"
                           zFract="0.45907514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87663"
                           xFract="0.95040652"
                           y3="-0.06854"
                           yFract="-0.01528164"
                           z3="8.43433"
                           zFract="0.3837181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85509"
                           xFract="0.44836025"
                           y3="4.41437"
                           yFract="0.98422562"
                           z3="8.59884"
                           zFract="0.38404988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05929"
                           xFract="0.12765105"
                           y3="0.69457"
                           yFract="0.15486096"
                           z3="5.37768"
                           zFract="0.24933881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38555"
                           xFract="0.13995754"
                           y3="2.89242"
                           yFract="0.64489244"
                           z3="5.54373"
                           zFract="0.24967041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.62757891"
                           y3="0.69382"
                           yFract="0.15469374"
                           z3="5.53227"
                           zFract="0.24916854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96754"
                           xFract="0.63960771"
                           y3="2.88813"
                           yFract="0.64393595"
                           z3="5.70746"
                           zFract="0.24994701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23596"
                           xFract="0.26882911"
                           y3="1.47167"
                           yFract="0.32812277"
                           z3="7.67976"
                           zFract="0.3531878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59594"
                           xFract="0.28749361"
                           y3="3.67097"
                           yFract="0.81847754"
                           z3="7.72544"
                           zFract="0.34774428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81481"
                           xFract="0.76774117"
                           y3="1.46856"
                           yFract="0.32742937"
                           z3="7.82944"
                           zFract="0.35280904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19245"
                           xFract="0.78960441"
                           y3="3.6698"
                           yFract="0.81821668"
                           z3="7.86923"
                           zFract="0.34703361"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.36324"
                           xFract="0.60532707"
                           y3="2.14487"
                           yFract="0.47821909"
                           z3="10.06983"
                           zFract="0.45861601"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.77543"
                           xFract="0.10408415"
                           y3="2.15337"
                           yFract="0.48011424"
                           z3="9.91362"
                           zFract="0.45870373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87968"
                           xFract="0.9518147"
                           y3="-0.07591"
                           yFract="-0.01692485"
                           z3="8.43887"
                           zFract="0.38393567"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85784"
                           xFract="0.44912624"
                           y3="4.41226"
                           yFract="0.98375517"
                           z3="8.60336"
                           zFract="0.38425858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06352"
                           xFract="0.12822228"
                           y3="0.69679"
                           yFract="0.15535593"
                           z3="5.3744"
                           zFract="0.24916824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38506"
                           xFract="0.13897543"
                           y3="2.90041"
                           yFract="0.64667389"
                           z3="5.53929"
                           zFract="0.24944913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6467"
                           xFract="0.62774933"
                           y3="0.69568"
                           yFract="0.15510845"
                           z3="5.52819"
                           zFract="0.24896744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96959"
                           xFract="0.63879346"
                           y3="2.89903"
                           yFract="0.64636621"
                           z3="5.70235"
                           zFract="0.24968196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23644"
                           xFract="0.27024244"
                           y3="1.45978"
                           yFract="0.32547178"
                           z3="7.66824"
                           zFract="0.35266311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60054"
                           xFract="0.2883174"
                           y3="3.67156"
                           yFract="0.81860909"
                           z3="7.72303"
                           zFract="0.34761639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81968"
                           xFract="0.76908695"
                           y3="1.46492"
                           yFract="0.32661779"
                           z3="7.8244"
                           zFract="0.35256343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18316"
                           xFract="0.78711646"
                           y3="3.67603"
                           yFract="0.81960572"
                           z3="7.87502"
                           zFract="0.34732301"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.35082"
                           xFract="0.6038855"
                           y3="2.13623"
                           yFract="0.47629272"
                           z3="10.07596"
                           zFract="0.4589553"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.76481"
                           xFract="0.10293616"
                           y3="2.14522"
                           yFract="0.47829712"
                           z3="9.92006"
                           zFract="0.45905163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8801"
                           xFract="0.95273442"
                           y3="-0.08346"
                           yFract="-0.0186082"
                           z3="8.44438"
                           zFract="0.38420686"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86807"
                           xFract="0.45212799"
                           y3="4.40304"
                           yFract="0.98169949"
                           z3="8.60333"
                           zFract="0.38424305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06546"
                           xFract="0.12848405"
                           y3="0.69781"
                           yFract="0.15558335"
                           z3="5.3729"
                           zFract="0.24909022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38483"
                           xFract="0.13852447"
                           y3="2.90407"
                           yFract="0.64748992"
                           z3="5.53725"
                           zFract="0.2493475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6476"
                           xFract="0.62783003"
                           y3="0.69652"
                           yFract="0.15529573"
                           z3="5.52632"
                           zFract="0.24887527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97054"
                           xFract="0.6384207"
                           y3="2.90404"
                           yFract="0.64748323"
                           z3="5.70001"
                           zFract="0.24956052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23665"
                           xFract="0.27088832"
                           y3="1.45433"
                           yFract="0.32425665"
                           z3="7.66295"
                           zFract="0.35242218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60265"
                           xFract="0.28869534"
                           y3="3.67183"
                           yFract="0.81866929"
                           z3="7.72193"
                           zFract="0.34755799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82191"
                           xFract="0.76970355"
                           y3="1.46325"
                           yFract="0.32624545"
                           z3="7.82209"
                           zFract="0.35245087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1789"
                           xFract="0.78597635"
                           y3="3.67888"
                           yFract="0.82024115"
                           z3="7.87767"
                           zFract="0.34745549"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.34513"
                           xFract="0.60322637"
                           y3="2.13226"
                           yFract="0.47540757"
                           z3="10.07878"
                           zFract="0.45911131"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.75994"
                           xFract="0.10241002"
                           y3="2.14148"
                           yFract="0.47746326"
                           z3="9.92301"
                           zFract="0.45921102"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88029"
                           xFract="0.95315543"
                           y3="-0.08692"
                           yFract="-0.01937964"
                           z3="8.44691"
                           zFract="0.38433138"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87277"
                           xFract="0.45350643"
                           y3="4.39881"
                           yFract="0.98075637"
                           z3="8.60332"
                           zFract="0.38423608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06849"
                           xFract="0.12870667"
                           y3="0.70108"
                           yFract="0.15631243"
                           z3="5.36767"
                           zFract="0.24882942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38356"
                           xFract="0.13744487"
                           y3="2.91158"
                           yFract="0.64916435"
                           z3="5.53817"
                           zFract="0.249382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65311"
                           xFract="0.62845214"
                           y3="0.70051"
                           yFract="0.15618534"
                           z3="5.52193"
                           zFract="0.24864572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97155"
                           xFract="0.63770858"
                           y3="2.91221"
                           yFract="0.64930481"
                           z3="5.69509"
                           zFract="0.24931198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23448"
                           xFract="0.27044215"
                           y3="1.45457"
                           yFract="0.32431016"
                           z3="7.65051"
                           zFract="0.3518415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60228"
                           xFract="0.28941346"
                           y3="3.66472"
                           yFract="0.81708405"
                           z3="7.71781"
                           zFract="0.34737667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82599"
                           xFract="0.77133529"
                           y3="1.45566"
                           yFract="0.32455319"
                           z3="7.81478"
                           zFract="0.35210711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18808"
                           xFract="0.78879621"
                           y3="3.66947"
                           yFract="0.8181431"
                           z3="7.87898"
                           zFract="0.34750648"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.33023"
                           xFract="0.60107656"
                           y3="2.12568"
                           yFract="0.4739405"
                           z3="10.08635"
                           zFract="0.45952222"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.74403"
                           xFract="0.10048809"
                           y3="2.13109"
                           yFract="0.47514671"
                           z3="9.92838"
                           zFract="0.45952748"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88086"
                           xFract="0.95393866"
                           y3="-0.09298"
                           yFract="-0.02073077"
                           z3="8.44997"
                           zFract="0.38448413"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87729"
                           xFract="0.45521991"
                           y3="4.39125"
                           yFract="0.97907079"
                           z3="8.6098"
                           zFract="0.38454119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0704"
                           xFract="0.12884714"
                           y3="0.70314"
                           yFract="0.15677173"
                           z3="5.36437"
                           zFract="0.24866487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38276"
                           xFract="0.13676488"
                           y3="2.91631"
                           yFract="0.65021895"
                           z3="5.53875"
                           zFract="0.24940375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65659"
                           xFract="0.62884505"
                           y3="0.70303"
                           yFract="0.1567472"
                           z3="5.51917"
                           zFract="0.24850133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97219"
                           xFract="0.63725923"
                           y3="2.91737"
                           yFract="0.65045528"
                           z3="5.69199"
                           zFract="0.24915535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23311"
                           xFract="0.27016062"
                           y3="1.45472"
                           yFract="0.32434361"
                           z3="7.64267"
                           zFract="0.35147555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60206"
                           xFract="0.28986849"
                           y3="3.66024"
                           yFract="0.81608519"
                           z3="7.71521"
                           zFract="0.3472622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82856"
                           xFract="0.77236302"
                           y3="1.45088"
                           yFract="0.32348744"
                           z3="7.81017"
                           zFract="0.35189032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19387"
                           xFract="0.79057418"
                           y3="3.66354"
                           yFract="0.81682095"
                           z3="7.87981"
                           zFract="0.34753881"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.32084"
                           xFract="0.59972211"
                           y3="2.12153"
                           yFract="0.47301521"
                           z3="10.09112"
                           zFract="0.45978115"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.7340"
                           xFract="0.09927645"
                           y3="2.12454"
                           yFract="0.47368632"
                           z3="9.93177"
                           zFract="0.45972719"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88122"
                           xFract="0.95443252"
                           y3="-0.0968"
                           yFract="-0.02158248"
                           z3="8.4519"
                           zFract="0.38458047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88014"
                           xFract="0.45630066"
                           y3="4.38648"
                           yFract="0.97800728"
                           z3="8.61388"
                           zFract="0.38473331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07252"
                           xFract="0.12868725"
                           y3="0.70827"
                           yFract="0.15791551"
                           z3="5.36084"
                           zFract="0.24848375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38506"
                           xFract="0.13695742"
                           y3="2.91858"
                           yFract="0.65072506"
                           z3="5.53778"
                           zFract="0.24934759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66169"
                           xFract="0.62913578"
                           y3="0.70929"
                           yFract="0.15814293"
                           z3="5.51977"
                           zFract="0.24850445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97351"
                           xFract="0.63736116"
                           y3="2.91875"
                           yFract="0.65076297"
                           z3="5.69196"
                           zFract="0.24914783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23457"
                           xFract="0.27157905"
                           y3="1.44449"
                           yFract="0.32206273"
                           z3="7.6404"
                           zFract="0.35138139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61051"
                           xFract="0.29234841"
                           y3="3.65262"
                           yFract="0.81438624"
                           z3="7.71735"
                           zFract="0.34735144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82675"
                           xFract="0.77281497"
                           y3="1.44366"
                           yFract="0.32187768"
                           z3="7.8063"
                           zFract="0.35172513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19849"
                           xFract="0.79270238"
                           y3="3.65242"
                           yFract="0.81434165"
                           z3="7.88076"
                           zFract="0.34758884"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.30014"
                           xFract="0.59670088"
                           y3="2.1127"
                           yFract="0.47104648"
                           z3="10.09285"
                           zFract="0.4599372"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.71449"
                           xFract="0.09699173"
                           y3="2.11115"
                           yFract="0.4707009"
                           z3="9.93132"
                           zFract="0.45978464"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88531"
                           xFract="0.95572635"
                           y3="-0.10133"
                           yFract="-0.02259248"
                           z3="8.45327"
                           zFract="0.38464083"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88113"
                           xFract="0.45682636"
                           y3="4.38347"
                           yFract="0.97733617"
                           z3="8.61286"
                           zFract="0.38468738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07597"
                           xFract="0.12842575"
                           y3="0.71663"
                           yFract="0.15977945"
                           z3="5.35508"
                           zFract="0.24818825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38882"
                           xFract="0.1372723"
                           y3="2.92229"
                           yFract="0.65155224"
                           z3="5.53619"
                           zFract="0.24925558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67001"
                           xFract="0.62961033"
                           y3="0.7195"
                           yFract="0.16041934"
                           z3="5.52076"
                           zFract="0.24851007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97565"
                           xFract="0.637525"
                           y3="2.9210"
                           yFract="0.65126463"
                           z3="5.69193"
                           zFract="0.24913648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23696"
                           xFract="0.27389363"
                           y3="1.42781"
                           yFract="0.31834377"
                           z3="7.63668"
                           zFract="0.35122696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6243"
                           xFract="0.29639603"
                           y3="3.64018"
                           yFract="0.81161262"
                           z3="7.72084"
                           zFract="0.34749698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8238"
                           xFract="0.77355185"
                           y3="1.43189"
                           yFract="0.31925344"
                           z3="7.79998"
                           zFract="0.35145532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20603"
                           xFract="0.79617697"
                           y3="3.63426"
                           yFract="0.8102927"
                           z3="7.88232"
                           zFract="0.34767097"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.26637"
                           xFract="0.59177256"
                           y3="2.09829"
                           yFract="0.46783364"
                           z3="10.09567"
                           zFract="0.46019167"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.68265"
                           xFract="0.09326062"
                           y3="2.08932"
                           yFract="0.46583369"
                           z3="9.93059"
                           zFract="0.45987855"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89197"
                           xFract="0.95783578"
                           y3="-0.10873"
                           yFract="-0.02424238"
                           z3="8.45552"
                           zFract="0.38474006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88275"
                           xFract="0.45768598"
                           y3="4.37855"
                           yFract="0.97623921"
                           z3="8.61119"
                           zFract="0.38461219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07826"
                           xFract="0.12891179"
                           y3="0.71624"
                           yFract="0.15969249"
                           z3="5.35721"
                           zFract="0.24828273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39215"
                           xFract="0.13789499"
                           y3="2.92248"
                           yFract="0.65159461"
                           z3="5.53604"
                           zFract="0.24923858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67062"
                           xFract="0.62980045"
                           y3="0.71885"
                           yFract="0.16027442"
                           z3="5.52394"
                           zFract="0.24865933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9786"
                           xFract="0.63796982"
                           y3="2.92213"
                           yFract="0.65151657"
                           z3="5.69326"
                           zFract="0.24918879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23874"
                           xFract="0.27486636"
                           y3="1.42215"
                           yFract="0.31708182"
                           z3="7.63844"
                           zFract="0.35131426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62507"
                           xFract="0.29705911"
                           y3="3.63555"
                           yFract="0.81058032"
                           z3="7.72439"
                           zFract="0.34766987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82262"
                           xFract="0.77406562"
                           y3="1.42521"
                           yFract="0.31776407"
                           z3="7.8012"
                           zFract="0.3515274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20817"
                           xFract="0.79716488"
                           y3="3.62909"
                           yFract="0.80914"
                           z3="7.8852"
                           zFract="0.34780922"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.24956"
                           xFract="0.58934456"
                           y3="2.09089"
                           yFract="0.46618374"
                           z3="10.09117"
                           zFract="0.46004036"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.66486"
                           xFract="0.09085973"
                           y3="2.07997"
                           yFract="0.46374902"
                           z3="9.92542"
                           zFract="0.45970173"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89773"
                           xFract="0.95956575"
                           y3="-0.11428"
                           yFract="-0.02547981"
                           z3="8.45368"
                           zFract="0.38464595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88654"
                           xFract="0.45899733"
                           y3="4.37334"
                           yFract="0.97507759"
                           z3="8.60903"
                           zFract="0.38450811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08515"
                           xFract="0.13037377"
                           y3="0.71507"
                           yFract="0.15943163"
                           z3="5.36361"
                           zFract="0.24856656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40214"
                           xFract="0.13976304"
                           y3="2.92305"
                           yFract="0.65172169"
                           z3="5.53561"
                           zFract="0.24918852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67245"
                           xFract="0.63037303"
                           y3="0.71688"
                           yFract="0.15983519"
                           z3="5.53346"
                           zFract="0.24910621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98747"
                           xFract="0.63930703"
                           y3="2.92553"
                           yFract="0.65227463"
                           z3="5.69724"
                           zFract="0.24934517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24405"
                           xFract="0.27777545"
                           y3="1.4052"
                           yFract="0.31330265"
                           z3="7.64374"
                           zFract="0.35157714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62737"
                           xFract="0.29904531"
                           y3="3.62167"
                           yFract="0.80748564"
                           z3="7.73504"
                           zFract="0.34818856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81906"
                           xFract="0.77560083"
                           y3="1.40519"
                           yFract="0.31330042"
                           z3="7.80486"
                           zFract="0.35174367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21456"
                           xFract="0.80012616"
                           y3="3.61355"
                           yFract="0.80567521"
                           z3="7.89383"
                           zFract="0.34822364"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.19914"
                           xFract="0.58206138"
                           y3="2.0687"
                           yFract="0.46123627"
                           z3="10.0777"
                           zFract="0.4595878"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.61151"
                           xFract="0.08366092"
                           y3="2.05192"
                           yFract="0.45749501"
                           z3="9.9099"
                           zFract="0.45917076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.91502"
                           xFract="0.9647576"
                           y3="-0.13093"
                           yFract="-0.02919208"
                           z3="8.44817"
                           zFract="0.38436407"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.89793"
                           xFract="0.46293636"
                           y3="4.3577"
                           yFract="0.9715905"
                           z3="8.60255"
                           zFract="0.38419583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09892"
                           xFract="0.13329579"
                           y3="0.71273"
                           yFract="0.15890991"
                           z3="5.37642"
                           zFract="0.24913472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42212"
                           xFract="0.14350136"
                           y3="2.92417"
                           yFract="0.65197141"
                           z3="5.53474"
                           zFract="0.24908798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67611"
                           xFract="0.63151598"
                           y3="0.71296"
                           yFract="0.15896119"
                           z3="5.55251"
                           zFract="0.25000039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00521"
                           xFract="0.64198147"
                           y3="2.93233"
                           yFract="0.65379076"
                           z3="5.70521"
                           zFract="0.24965841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25469"
                           xFract="0.28359748"
                           y3="1.3713"
                           yFract="0.30574433"
                           z3="7.65432"
                           zFract="0.3521019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63197"
                           xFract="0.30301883"
                           y3="3.5939"
                           yFract="0.80129406"
                           z3="7.75634"
                           zFract="0.34922595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81194"
                           xFract="0.77867126"
                           y3="1.36515"
                           yFract="0.30437313"
                           z3="7.81217"
                           zFract="0.35217575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22736"
                           xFract="0.80605259"
                           y3="3.58247"
                           yFract="0.79874563"
                           z3="7.91109"
                           zFract="0.34905241"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.09829"
                           xFract="0.56749309"
                           y3="2.02432"
                           yFract="0.45134132"
                           z3="10.05075"
                           zFract="0.45868224"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.5048"
                           xFract="0.06925914"
                           y3="1.99584"
                           yFract="0.44499144"
                           z3="9.87887"
                           zFract="0.45810928"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94959"
                           xFract="0.97514047"
                           y3="-0.16424"
                           yFract="-0.03661886"
                           z3="8.43715"
                           zFract="0.38380036"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92069"
                           xFract="0.47080945"
                           y3="4.32643"
                           yFract="0.96461856"
                           z3="8.5896"
                           zFract="0.3835718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09168"
                           xFract="0.13175949"
                           y3="0.71396"
                           yFract="0.15918415"
                           z3="5.36969"
                           zFract="0.24883624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41161"
                           xFract="0.141535"
                           y3="2.92358"
                           yFract="0.65183986"
                           z3="5.53519"
                           zFract="0.24914051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67419"
                           xFract="0.630916"
                           y3="0.71502"
                           yFract="0.15942048"
                           z3="5.5425"
                           zFract="0.24953052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99588"
                           xFract="0.64057531"
                           y3="2.92875"
                           yFract="0.65299256"
                           z3="5.70102"
                           zFract="0.24949375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2491"
                           xFract="0.28053764"
                           y3="1.38912"
                           yFract="0.30971747"
                           z3="7.64876"
                           zFract="0.35182611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62955"
                           xFract="0.30092946"
                           y3="3.6085"
                           yFract="0.80454927"
                           z3="7.74514"
                           zFract="0.34868048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81568"
                           xFract="0.77705645"
                           y3="1.3862"
                           yFract="0.30906642"
                           z3="7.80832"
                           zFract="0.35194828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22063"
                           xFract="0.80293673"
                           y3="3.59881"
                           yFract="0.80238879"
                           z3="7.90202"
                           zFract="0.34861689"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.1513"
                           xFract="0.57515038"
                           y3="2.04765"
                           yFract="0.45654297"
                           z3="10.06492"
                           zFract="0.45915843"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.56089"
                           xFract="0.07682885"
                           y3="2.02532"
                           yFract="0.45156428"
                           z3="9.89518"
                           zFract="0.45866721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.93142"
                           xFract="0.96968298"
                           y3="-0.14673"
                           yFract="-0.03271484"
                           z3="8.44294"
                           zFract="0.38409655"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.90872"
                           xFract="0.46666943"
                           y3="4.34287"
                           yFract="0.96828401"
                           z3="8.59641"
                           zFract="0.38389997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09292"
                           xFract="0.13218247"
                           y3="0.71231"
                           yFract="0.15881626"
                           z3="5.37296"
                           zFract="0.24898959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41456"
                           xFract="0.1422386"
                           y3="2.92238"
                           yFract="0.65157231"
                           z3="5.53662"
                           zFract="0.24920143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67509"
                           xFract="0.63135544"
                           y3="0.71263"
                           yFract="0.15888761"
                           z3="5.54424"
                           zFract="0.24961396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99895"
                           xFract="0.64133987"
                           y3="2.92721"
                           yFract="0.6526492"
                           z3="5.70306"
                           zFract="0.24958365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24927"
                           xFract="0.28080929"
                           y3="1.38697"
                           yFract="0.3092381"
                           z3="7.64928"
                           zFract="0.35185373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63298"
                           xFract="0.30254327"
                           y3="3.59994"
                           yFract="0.80264073"
                           z3="7.74571"
                           zFract="0.34871175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81714"
                           xFract="0.77761748"
                           y3="1.38369"
                           yFract="0.3085068"
                           z3="7.80893"
                           zFract="0.35197702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22307"
                           xFract="0.80423697"
                           y3="3.59135"
                           yFract="0.80072551"
                           z3="7.90368"
                           zFract="0.34870058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.1317"
                           xFract="0.57216633"
                           y3="2.0404"
                           yFract="0.45492651"
                           z3="10.05813"
                           zFract="0.45890695"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.54235"
                           xFract="0.07407417"
                           y3="2.01785"
                           yFract="0.44989878"
                           z3="9.88926"
                           zFract="0.45845406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.93458"
                           xFract="0.97098692"
                           y3="-0.15297"
                           yFract="-0.03410611"
                           z3="8.44436"
                           zFract="0.3841648"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91298"
                           xFract="0.46830599"
                           y3="4.33555"
                           yFract="0.96665195"
                           z3="8.59678"
                           zFract="0.38391735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09664"
                           xFract="0.13345252"
                           y3="0.70735"
                           yFract="0.15771038"
                           z3="5.38279"
                           zFract="0.24945062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42341"
                           xFract="0.14434827"
                           y3="2.91879"
                           yFract="0.65077189"
                           z3="5.54091"
                           zFract="0.24938416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6778"
                           xFract="0.63267456"
                           y3="0.70547"
                           yFract="0.15729122"
                           z3="5.54948"
                           zFract="0.24986516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00816"
                           xFract="0.64363576"
                           y3="2.92257"
                           yFract="0.65161467"
                           z3="5.70917"
                           zFract="0.24985291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24979"
                           xFract="0.28162728"
                           y3="1.38051"
                           yFract="0.30779778"
                           z3="7.65084"
                           zFract="0.35193657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64326"
                           xFract="0.30738166"
                           y3="3.57427"
                           yFract="0.79691736"
                           z3="7.74741"
                           zFract="0.34880511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82151"
                           xFract="0.77929973"
                           y3="1.37615"
                           yFract="0.30682568"
                           z3="7.81073"
                           zFract="0.35206187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23039"
                           xFract="0.80813772"
                           y3="3.56897"
                           yFract="0.79573568"
                           z3="7.90868"
                           zFract="0.34895258"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.0729"
                           xFract="0.56321529"
                           y3="2.01864"
                           yFract="0.45007491"
                           z3="10.03776"
                           zFract="0.45815252"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.48672"
                           xFract="0.06580818"
                           y3="1.99544"
                           yFract="0.44490225"
                           z3="9.87147"
                           zFract="0.45781321"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94409"
                           xFract="0.97490457"
                           y3="-0.17169"
                           yFract="-0.03827991"
                           z3="8.44862"
                           zFract="0.38436948"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92575"
                           xFract="0.47321373"
                           y3="4.31359"
                           yFract="0.96175576"
                           z3="8.5979"
                           zFract="0.38396998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09804"
                           xFract="0.13393087"
                           y3="0.70548"
                           yFract="0.15729345"
                           z3="5.38649"
                           zFract="0.24962416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42674"
                           xFract="0.1451431"
                           y3="2.91743"
                           yFract="0.65046866"
                           z3="5.54253"
                           zFract="0.2494532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67882"
                           xFract="0.63317163"
                           y3="0.70277"
                           yFract="0.15668923"
                           z3="5.55145"
                           zFract="0.24995961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01163"
                           xFract="0.64449986"
                           y3="2.92083"
                           yFract="0.65122672"
                           z3="5.71147"
                           zFract="0.24995424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24999"
                           xFract="0.28193583"
                           y3="1.37808"
                           yFract="0.30725599"
                           z3="7.65143"
                           zFract="0.35196787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64713"
                           xFract="0.30920271"
                           y3="3.56461"
                           yFract="0.79476357"
                           z3="7.74805"
                           zFract="0.34884025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82316"
                           xFract="0.77993303"
                           y3="1.37332"
                           yFract="0.30619471"
                           z3="7.81141"
                           zFract="0.3520939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23314"
                           xFract="0.80960562"
                           y3="3.56054"
                           yFract="0.79385613"
                           z3="7.91056"
                           zFract="0.34904737"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.05077"
                           xFract="0.55984541"
                           y3="2.01046"
                           yFract="0.44825111"
                           z3="10.0301"
                           zFract="0.45786887"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.46578"
                           xFract="0.06269612"
                           y3="1.98701"
                           yFract="0.44302271"
                           z3="9.86478"
                           zFract="0.45757228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94766"
                           xFract="0.97637663"
                           y3="-0.17873"
                           yFract="-0.03984955"
                           z3="8.45023"
                           zFract="0.38444685"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.93055"
                           xFract="0.47505908"
                           y3="4.30533"
                           yFract="0.95991412"
                           z3="8.59833"
                           zFract="0.3839902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09799"
                           xFract="0.13437989"
                           y3="0.70135"
                           yFract="0.15637263"
                           z3="5.38858"
                           zFract="0.24972974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42923"
                           xFract="0.14613538"
                           y3="2.91283"
                           yFract="0.64944305"
                           z3="5.54396"
                           zFract="0.24952112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68138"
                           xFract="0.63418632"
                           y3="0.69809"
                           yFract="0.15564578"
                           z3="5.54977"
                           zFract="0.24988083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01476"
                           xFract="0.64592017"
                           y3="2.91349"
                           yFract="0.6495902"
                           z3="5.71043"
                           zFract="0.24990844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25014"
                           xFract="0.28308878"
                           y3="1.36796"
                           yFract="0.30499964"
                           z3="7.64877"
                           zFract="0.35185892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65244"
                           xFract="0.31096785"
                           y3="3.55796"
                           yFract="0.79328089"
                           z3="7.74737"
                           zFract="0.34880398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83026"
                           xFract="0.78237742"
                           y3="1.36367"
                           yFract="0.30404315"
                           z3="7.80977"
                           zFract="0.3520122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23921"
                           xFract="0.81134888"
                           y3="3.55541"
                           yFract="0.79271235"
                           z3="7.9117"
                           zFract="0.34909217"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.02283"
                           xFract="0.55526566"
                           y3="2.00306"
                           yFract="0.44660121"
                           z3="10.02308"
                           zFract="0.45763086"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.43858"
                           xFract="0.05797511"
                           y3="1.98217"
                           yFract="0.44194358"
                           z3="9.85973"
                           zFract="0.45742075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94782"
                           xFract="0.97726274"
                           y3="-0.18643"
                           yFract="-0.04156633"
                           z3="8.45341"
                           zFract="0.38460918"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.93428"
                           xFract="0.47672423"
                           y3="4.29683"
                           yFract="0.95801896"
                           z3="8.6009"
                           zFract="0.38411481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09785"
                           xFract="0.13573221"
                           y3="0.68893"
                           yFract="0.15360347"
                           z3="5.39487"
                           zFract="0.25004746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4367"
                           xFract="0.1491122"
                           y3="2.89903"
                           yFract="0.64636621"
                           z3="5.54827"
                           zFract="0.24972583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68908"
                           xFract="0.63723427"
                           y3="0.68405"
                           yFract="0.15251543"
                           z3="5.54473"
                           zFract="0.24964442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02416"
                           xFract="0.65018417"
                           y3="2.89146"
                           yFract="0.6446784"
                           z3="5.70733"
                           zFract="0.24977194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25059"
                           xFract="0.2865454"
                           y3="1.33762"
                           yFract="0.29823505"
                           z3="7.64077"
                           zFract="0.3515311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66836"
                           xFract="0.31625912"
                           y3="3.53803"
                           yFract="0.78883731"
                           z3="7.74533"
                           zFract="0.34869514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85156"
                           xFract="0.78971058"
                           y3="1.33472"
                           yFract="0.29758847"
                           z3="7.80484"
                           zFract="0.35176664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2574"
                           xFract="0.81657701"
                           y3="3.5400"
                           yFract="0.78927654"
                           z3="7.9151"
                           zFract="0.34922573"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.93898"
                           xFract="0.54151726"
                           y3="1.98089"
                           yFract="0.44165819"
                           z3="10.00205"
                           zFract="0.45691828"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.35697"
                           xFract="0.04381015"
                           y3="1.96765"
                           yFract="0.43870621"
                           z3="9.84459"
                           zFract="0.45696664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94828"
                           xFract="0.9799161"
                           y3="-0.20952"
                           yFract="-0.04671447"
                           z3="8.46295"
                           zFract="0.38509623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94548"
                           xFract="0.48172049"
                           y3="4.27134"
                           yFract="0.95233572"
                           z3="8.6086"
                           zFract="0.38448811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09779"
                           xFract="0.13630036"
                           y3="0.68371"
                           yFract="0.15243962"
                           z3="5.39752"
                           zFract="0.2501813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43985"
                           xFract="0.15036646"
                           y3="2.89322"
                           yFract="0.64507081"
                           z3="5.55009"
                           zFract="0.24981226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69231"
                           xFract="0.6385151"
                           y3="0.67814"
                           yFract="0.15119774"
                           z3="5.54261"
                           zFract="0.24954502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02811"
                           xFract="0.65197736"
                           y3="2.88219"
                           yFract="0.64261157"
                           z3="5.70602"
                           zFract="0.24971426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25077"
                           xFract="0.28799736"
                           y3="1.32486"
                           yFract="0.29539009"
                           z3="7.63741"
                           zFract="0.35139347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67505"
                           xFract="0.3184843"
                           y3="3.52964"
                           yFract="0.78696668"
                           z3="7.74447"
                           zFract="0.3486493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86052"
                           xFract="0.79279555"
                           y3="1.32254"
                           yFract="0.29487282"
                           z3="7.80276"
                           zFract="0.35166306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26505"
                           xFract="0.81877566"
                           y3="3.53352"
                           yFract="0.78783176"
                           z3="7.91654"
                           zFract="0.34928237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.90372"
                           xFract="0.53573669"
                           y3="1.97156"
                           yFract="0.43957798"
                           z3="9.9932"
                           zFract="0.45661833"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.32264"
                           xFract="0.03785175"
                           y3="1.96154"
                           yFract="0.43734393"
                           z3="9.83822"
                           zFract="0.45677556"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94847"
                           xFract="0.98103125"
                           y3="-0.21923"
                           yFract="-0.04887941"
                           z3="8.46697"
                           zFract="0.38530144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95019"
                           xFract="0.48382277"
                           y3="4.26061"
                           yFract="0.94994337"
                           z3="8.61184"
                           zFract="0.38464521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10416"
                           xFract="0.13927998"
                           y3="0.66797"
                           yFract="0.14893024"
                           z3="5.38541"
                           zFract="0.24961823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44209"
                           xFract="0.15225443"
                           y3="2.88012"
                           yFract="0.64215004"
                           z3="5.54622"
                           zFract="0.2496452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69299"
                           xFract="0.64002818"
                           y3="0.6657"
                           yFract="0.14842412"
                           z3="5.53471"
                           zFract="0.24919135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02933"
                           xFract="0.65321501"
                           y3="2.87317"
                           yFract="0.64060047"
                           z3="5.70071"
                           zFract="0.24947544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26689"
                           xFract="0.29330286"
                           y3="1.30515"
                           yFract="0.29099556"
                           z3="7.63288"
                           zFract="0.35116628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67482"
                           xFract="0.31962931"
                           y3="3.51893"
                           yFract="0.78457878"
                           z3="7.75051"
                           zFract="0.34895263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86711"
                           xFract="0.79574885"
                           y3="1.30742"
                           yFract="0.29150168"
                           z3="7.7993"
                           zFract="0.35150616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26514"
                           xFract="0.81975152"
                           y3="3.52489"
                           yFract="0.78590762"
                           z3="7.91538"
                           zFract="0.34924183"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.86049"
                           xFract="0.52798992"
                           y3="1.96606"
                           yFract="0.43835171"
                           z3="9.9846"
                           zFract="0.45634677"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.27296"
                           xFract="0.02831269"
                           y3="1.96095"
                           yFract="0.43721238"
                           z3="9.83236"
                           zFract="0.4566436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.95404"
                           xFract="0.98372405"
                           y3="-0.23378"
                           yFract="-0.05212347"
                           z3="8.47181"
                           zFract="0.38553787"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95221"
                           xFract="0.48543609"
                           y3="4.2496"
                           yFract="0.94748858"
                           z3="8.61755"
                           zFract="0.38492699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11511"
                           xFract="0.14440339"
                           y3="0.6409"
                           yFract="0.14289473"
                           z3="5.3646"
                           zFract="0.24865066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44594"
                           xFract="0.15549987"
                           y3="2.8576"
                           yFract="0.637129"
                           z3="5.53956"
                           zFract="0.24935769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69415"
                           xFract="0.64263028"
                           y3="0.64429"
                           yFract="0.14365056"
                           z3="5.5211"
                           zFract="0.24858205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03142"
                           xFract="0.65534275"
                           y3="2.85765"
                           yFract="0.63714014"
                           z3="5.69158"
                           zFract="0.24906485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29461"
                           xFract="0.30242473"
                           y3="1.27127"
                           yFract="0.28344169"
                           z3="7.6251"
                           zFract="0.35077606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67442"
                           xFract="0.32159886"
                           y3="3.5005"
                           yFract="0.78046964"
                           z3="7.76091"
                           zFract="0.34947492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87843"
                           xFract="0.80082495"
                           y3="1.28142"
                           yFract="0.28570473"
                           z3="7.79335"
                           zFract="0.35123638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2653"
                           xFract="0.82143173"
                           y3="3.51004"
                           yFract="0.78259668"
                           z3="7.9134"
                           zFract="0.34917282"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.78617"
                           xFract="0.51467346"
                           y3="1.95659"
                           yFract="0.43624028"
                           z3="9.96983"
                           zFract="0.45588064"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.18755"
                           xFract="0.01191374"
                           y3="1.95993"
                           yFract="0.43698496"
                           z3="9.82229"
                           zFract="0.45641696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.9636"
                           xFract="0.98834994"
                           y3="-0.25879"
                           yFract="-0.05769968"
                           z3="8.48013"
                           zFract="0.38594434"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95569"
                           xFract="0.48821239"
                           y3="4.23066"
                           yFract="0.94326573"
                           z3="8.62736"
                           zFract="0.38541112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11921"
                           xFract="0.14742395"
                           y3="0.62084"
                           yFract="0.13842216"
                           z3="5.3544"
                           zFract="0.2481914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44212"
                           xFract="0.15666052"
                           y3="2.8405"
                           yFract="0.63331639"
                           z3="5.53872"
                           zFract="0.24935766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70029"
                           xFract="0.64581755"
                           y3="0.62628"
                           yFract="0.13963506"
                           z3="5.51503"
                           zFract="0.24830822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02761"
                           xFract="0.65620879"
                           y3="2.84322"
                           yFract="0.63392284"
                           z3="5.69407"
                           zFract="0.24921735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3139"
                           xFract="0.30692815"
                           y3="1.2643"
                           yFract="0.28188766"
                           z3="7.6177"
                           zFract="0.35038313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67291"
                           xFract="0.3236459"
                           y3="3.47944"
                           yFract="0.77577412"
                           z3="7.76554"
                           zFract="0.34973276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89295"
                           xFract="0.80510366"
                           y3="1.26817"
                           yFract="0.28275052"
                           z3="7.78462"
                           zFract="0.35080499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26438"
                           xFract="0.82412816"
                           y3="3.48416"
                           yFract="0.77682648"
                           z3="7.91007"
                           zFract="0.34906169"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72448"
                           xFract="0.50268813"
                           y3="1.95712"
                           yFract="0.43635845"
                           z3="9.95881"
                           zFract="0.45553817"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.13997"
                           xFract="0.00220093"
                           y3="1.96456"
                           yFract="0.43801727"
                           z3="9.81174"
                           zFract="0.45604909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.96338"
                           xFract="0.98985339"
                           y3="-0.27271"
                           yFract="-0.06080328"
                           z3="8.48369"
                           zFract="0.38613607"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94984"
                           xFract="0.48860519"
                           y3="4.21694"
                           yFract="0.94020673"
                           z3="8.6366"
                           zFract="0.38588658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1191"
                           xFract="0.14734493"
                           y3="0.62136"
                           yFract="0.1385381"
                           z3="5.35466"
                           zFract="0.24820311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44222"
                           xFract="0.15662987"
                           y3="2.84095"
                           yFract="0.63341672"
                           z3="5.53874"
                           zFract="0.24935757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70013"
                           xFract="0.64573442"
                           y3="0.62675"
                           yFract="0.13973985"
                           z3="5.51519"
                           zFract="0.24831544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02771"
                           xFract="0.65618592"
                           y3="2.8436"
                           yFract="0.63400756"
                           z3="5.6940"
                           zFract="0.24921312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3134"
                           xFract="0.30681149"
                           y3="1.26448"
                           yFract="0.2819278"
                           z3="7.6179"
                           zFract="0.3503937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67295"
                           xFract="0.32359255"
                           y3="3.47999"
                           yFract="0.77589674"
                           z3="7.76542"
                           zFract="0.34972606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89257"
                           xFract="0.80499244"
                           y3="1.26851"
                           yFract="0.28282632"
                           z3="7.78484"
                           zFract="0.3508159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2644"
                           xFract="0.8240565"
                           y3="3.48484"
                           yFract="0.7769781"
                           z3="7.91016"
                           zFract="0.34906474"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72609"
                           xFract="0.5030005"
                           y3="1.95711"
                           yFract="0.43635622"
                           z3="9.9591"
                           zFract="0.45554722"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.14122"
                           xFract="0.00245591"
                           y3="1.96444"
                           yFract="0.43799051"
                           z3="9.81202"
                           zFract="0.45605889"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.96338"
                           xFract="0.98981341"
                           y3="-0.27235"
                           yFract="-0.06072301"
                           z3="8.4836"
                           zFract="0.38613123"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94999"
                           xFract="0.48859421"
                           y3="4.2173"
                           yFract="0.94028699"
                           z3="8.63636"
                           zFract="0.38587423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1165"
                           xFract="0.14708661"
                           y3="0.61916"
                           yFract="0.13804759"
                           z3="5.36239"
                           zFract="0.24857875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43711"
                           xFract="0.15610176"
                           y3="2.83681"
                           yFract="0.63249367"
                           z3="5.54071"
                           zFract="0.24947211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70534"
                           xFract="0.64729476"
                           y3="0.62177"
                           yFract="0.13862951"
                           z3="5.51989"
                           zFract="0.24853033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02322"
                           xFract="0.65607865"
                           y3="2.83675"
                           yFract="0.63248029"
                           z3="5.70017"
                           zFract="0.24952843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31345"
                           xFract="0.30692334"
                           y3="1.26356"
                           yFract="0.28172267"
                           z3="7.61611"
                           zFract="0.35031069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67381"
                           xFract="0.32412088"
                           y3="3.47673"
                           yFract="0.7751699"
                           z3="7.7664"
                           zFract="0.34977523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90154"
                           xFract="0.80739741"
                           y3="1.26247"
                           yFract="0.28147965"
                           z3="7.78046"
                           zFract="0.35059359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2598"
                           xFract="0.8239002"
                           y3="3.47824"
                           yFract="0.77550656"
                           z3="7.91581"
                           zFract="0.34935543"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.7166"
                           xFract="0.50057385"
                           y3="1.96244"
                           yFract="0.43754459"
                           z3="9.95736"
                           zFract="0.45548366"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.13094"
                           xFract="0.000062"
                           y3="1.9681"
                           yFract="0.43880654"
                           z3="9.80603"
                           zFract="0.45580001"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.95369"
                           xFract="0.98767572"
                           y3="-0.26997"
                           yFract="-0.06019237"
                           z3="8.47736"
                           zFract="0.385861"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94368"
                           xFract="0.48752646"
                           y3="4.21593"
                           yFract="0.93998154"
                           z3="8.63174"
                           zFract="0.38567689"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11422"
                           xFract="0.14685906"
                           y3="0.61724"
                           yFract="0.13761951"
                           z3="5.36912"
                           zFract="0.24890585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43266"
                           xFract="0.15564238"
                           y3="2.8332"
                           yFract="0.63168878"
                           z3="5.54243"
                           zFract="0.24957208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70988"
                           xFract="0.64865559"
                           y3="0.61742"
                           yFract="0.13765964"
                           z3="5.52398"
                           zFract="0.24871733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01931"
                           xFract="0.65598689"
                           y3="2.83077"
                           yFract="0.63114699"
                           z3="5.70555"
                           zFract="0.24980337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31349"
                           xFract="0.30701992"
                           y3="1.26276"
                           yFract="0.28154431"
                           z3="7.61455"
                           zFract="0.35023836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67456"
                           xFract="0.32458129"
                           y3="3.47389"
                           yFract="0.77453669"
                           z3="7.76725"
                           zFract="0.34981789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90937"
                           xFract="0.80949648"
                           y3="1.2572"
                           yFract="0.28030465"
                           z3="7.77663"
                           zFract="0.35039921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25578"
                           xFract="0.82376273"
                           y3="3.47248"
                           yFract="0.77422232"
                           z3="7.92074"
                           zFract="0.34960909"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70832"
                           xFract="0.49845664"
                           y3="1.96709"
                           yFract="0.43858135"
                           z3="9.95585"
                           zFract="0.45542859"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.12197"
                           xFract="-0.00202645"
                           y3="1.97129"
                           yFract="0.43951778"
                           z3="9.8008"
                           zFract="0.45557398"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.94523"
                           xFract="0.98580915"
                           y3="-0.26789"
                           yFract="-0.05972861"
                           z3="8.47191"
                           zFract="0.38562497"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.93818"
                           xFract="0.48659753"
                           y3="4.21472"
                           yFract="0.93971176"
                           z3="8.62771"
                           zFract="0.38550477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1179"
                           xFract="0.14802809"
                           y3="0.61312"
                           yFract="0.13670091"
                           z3="5.3705"
                           zFract="0.24896718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42923"
                           xFract="0.15539908"
                           y3="2.82942"
                           yFract="0.630846"
                           z3="5.54325"
                           zFract="0.24962695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70714"
                           xFract="0.6486834"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.52689"
                           zFract="0.24887083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01496"
                           xFract="0.65530584"
                           y3="2.82933"
                           yFract="0.63082593"
                           z3="5.70529"
                           zFract="0.24980607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31832"
                           xFract="0.30811474"
                           y3="1.26131"
                           yFract="0.28122102"
                           z3="7.61391"
                           zFract="0.35019667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66403"
                           xFract="0.32304865"
                           y3="3.46936"
                           yFract="0.77352668"
                           z3="7.77056"
                           zFract="0.3500119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90859"
                           xFract="0.80940788"
                           y3="1.25664"
                           yFract="0.28017979"
                           z3="7.77426"
                           zFract="0.35029065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25052"
                           xFract="0.82303903"
                           y3="3.46984"
                           yFract="0.7736337"
                           z3="7.92786"
                           zFract="0.34996439"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70139"
                           xFract="0.49619728"
                           y3="1.97537"
                           yFract="0.44042746"
                           z3="9.95359"
                           zFract="0.4553282"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.11479"
                           xFract="-0.00398874"
                           y3="1.97646"
                           yFract="0.44067048"
                           z3="9.79601"
                           zFract="0.45536021"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.93668"
                           xFract="0.98421505"
                           y3="-0.26842"
                           yFract="-0.05984678"
                           z3="8.46481"
                           zFract="0.38531577"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.93135"
                           xFract="0.48491947"
                           y3="4.21794"
                           yFract="0.94042969"
                           z3="8.62318"
                           zFract="0.38530551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12151"
                           xFract="0.14917803"
                           y3="0.60905"
                           yFract="0.13579347"
                           z3="5.37187"
                           zFract="0.24902816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42586"
                           xFract="0.15516182"
                           y3="2.82569"
                           yFract="0.63001436"
                           z3="5.54407"
                           zFract="0.24968157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70444"
                           xFract="0.64871117"
                           y3="0.60745"
                           yFract="0.13543673"
                           z3="5.52975"
                           zFract="0.24902173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01067"
                           xFract="0.65463416"
                           y3="2.82791"
                           yFract="0.63050933"
                           z3="5.70505"
                           zFract="0.2498095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32308"
                           xFract="0.30919492"
                           y3="1.25987"
                           yFract="0.28089995"
                           z3="7.61328"
                           zFract="0.35015564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65364"
                           xFract="0.32153529"
                           y3="3.4649"
                           yFract="0.77253228"
                           z3="7.77383"
                           zFract="0.35020351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90783"
                           xFract="0.80932314"
                           y3="1.25608"
                           yFract="0.28005494"
                           z3="7.77193"
                           zFract="0.35018392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24533"
                           xFract="0.82232552"
                           y3="3.46723"
                           yFract="0.77305178"
                           z3="7.93488"
                           zFract="0.35031471"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69455"
                           xFract="0.49396864"
                           y3="1.98353"
                           yFract="0.44224681"
                           z3="9.95137"
                           zFract="0.45522964"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10771"
                           xFract="-0.00592393"
                           y3="1.98156"
                           yFract="0.44180758"
                           z3="9.79129"
                           zFract="0.45514958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.92826"
                           xFract="0.98264497"
                           y3="-0.26894"
                           yFract="-0.05996272"
                           z3="8.4578"
                           zFract="0.38501041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92462"
                           xFract="0.48326741"
                           y3="4.2211"
                           yFract="0.94113424"
                           z3="8.6187"
                           zFract="0.38510842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12037"
                           xFract="0.14881436"
                           y3="0.61034"
                           yFract="0.13608109"
                           z3="5.37143"
                           zFract="0.24900855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42693"
                           xFract="0.15523763"
                           y3="2.82687"
                           yFract="0.63027745"
                           z3="5.54381"
                           zFract="0.24966425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7053"
                           xFract="0.64870307"
                           y3="0.60902"
                           yFract="0.13578678"
                           z3="5.52885"
                           zFract="0.24897419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01203"
                           xFract="0.65484711"
                           y3="2.82836"
                           yFract="0.63060966"
                           z3="5.70513"
                           zFract="0.2498086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32157"
                           xFract="0.3088519"
                           y3="1.26033"
                           yFract="0.28100251"
                           z3="7.61348"
                           zFract="0.35016866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65694"
                           xFract="0.32201668"
                           y3="3.46631"
                           yFract="0.77284666"
                           z3="7.77279"
                           zFract="0.3501426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90807"
                           xFract="0.80934955"
                           y3="1.25626"
                           yFract="0.28009507"
                           z3="7.77267"
                           zFract="0.35021782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24698"
                           xFract="0.82255344"
                           y3="3.46805"
                           yFract="0.77323461"
                           z3="7.93266"
                           zFract="0.35020391"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69672"
                           xFract="0.49467581"
                           y3="1.98094"
                           yFract="0.44166934"
                           z3="9.95208"
                           zFract="0.45526118"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10996"
                           xFract="-0.00530902"
                           y3="1.97994"
                           yFract="0.44144638"
                           z3="9.79279"
                           zFract="0.45521652"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.93093"
                           xFract="0.98314228"
                           y3="-0.26877"
                           yFract="-0.05992482"
                           z3="8.46002"
                           zFract="0.3851071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92676"
                           xFract="0.4837922"
                           y3="4.2201"
                           yFract="0.94091128"
                           z3="8.62012"
                           zFract="0.38517087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12097"
                           xFract="0.14937461"
                           y3="0.60634"
                           yFract="0.13518925"
                           z3="5.36736"
                           zFract="0.2488216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42369"
                           xFract="0.15473008"
                           y3="2.8258"
                           yFract="0.63003888"
                           z3="5.54353"
                           zFract="0.24966218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70314"
                           xFract="0.64873417"
                           y3="0.60498"
                           yFract="0.13488602"
                           z3="5.52657"
                           zFract="0.24887967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00962"
                           xFract="0.65451224"
                           y3="2.82718"
                           yFract="0.63034657"
                           z3="5.7027"
                           zFract="0.24970295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32126"
                           xFract="0.30900743"
                           y3="1.25839"
                           yFract="0.28056997"
                           z3="7.61038"
                           zFract="0.35002663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65178"
                           xFract="0.32142781"
                           y3="3.46263"
                           yFract="0.77202617"
                           z3="7.77375"
                           zFract="0.3502089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90382"
                           xFract="0.80796593"
                           y3="1.26132"
                           yFract="0.28122324"
                           z3="7.76755"
                           zFract="0.34998023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23426"
                           xFract="0.82070514"
                           y3="3.46255"
                           yFract="0.77200833"
                           z3="7.93256"
                           zFract="0.35024508"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68848"
                           xFract="0.49196549"
                           y3="1.9910"
                           yFract="0.44391231"
                           z3="9.95281"
                           zFract="0.45530257"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.10202"
                           xFract="-0.00765147"
                           y3="1.98721"
                           yFract="0.4430673"
                           z3="9.7920"
                           zFract="0.45519004"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.9237"
                           xFract="0.98153905"
                           y3="-0.26692"
                           yFract="-0.05951234"
                           z3="8.46029"
                           zFract="0.3851376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91616"
                           xFract="0.48143749"
                           y3="4.22285"
                           yFract="0.94152442"
                           z3="8.61796"
                           zFract="0.38509502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12122"
                           xFract="0.14961286"
                           y3="0.60463"
                           yFract="0.13480799"
                           z3="5.36561"
                           zFract="0.24874122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4223"
                           xFract="0.15451244"
                           y3="2.82534"
                           yFract="0.62993632"
                           z3="5.54342"
                           zFract="0.24966178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70222"
                           xFract="0.64874844"
                           y3="0.60325"
                           yFract="0.1345003"
                           z3="5.52559"
                           zFract="0.24883901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00858"
                           xFract="0.65436782"
                           y3="2.82667"
                           yFract="0.63023286"
                           z3="5.70166"
                           zFract="0.24965777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32113"
                           xFract="0.30907448"
                           y3="1.25756"
                           yFract="0.28038492"
                           z3="7.60904"
                           zFract="0.34996521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64957"
                           xFract="0.32117603"
                           y3="3.46105"
                           yFract="0.77167389"
                           z3="7.77417"
                           zFract="0.35023772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9020"
                           xFract="0.80737306"
                           y3="1.26349"
                           yFract="0.28170707"
                           z3="7.76535"
                           zFract="0.34987812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22881"
                           xFract="0.81991472"
                           y3="3.46018"
                           yFract="0.77147992"
                           z3="7.93252"
                           zFract="0.35026288"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68494"
                           xFract="0.49080132"
                           y3="1.99532"
                           yFract="0.4448755"
                           z3="9.95312"
                           zFract="0.45532019"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09861"
                           xFract="-0.00865724"
                           y3="1.99033"
                           yFract="0.44376293"
                           z3="9.79166"
                           zFract="0.45517864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.92059"
                           xFract="0.98084894"
                           y3="-0.26612"
                           yFract="-0.05933398"
                           z3="8.46041"
                           zFract="0.38515089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91161"
                           xFract="0.48042679"
                           y3="4.22403"
                           yFract="0.94178751"
                           z3="8.61703"
                           zFract="0.38506233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11989"
                           xFract="0.14952566"
                           y3="0.6031"
                           yFract="0.13446686"
                           z3="5.36332"
                           zFract="0.24863964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42072"
                           xFract="0.15424363"
                           y3="2.82501"
                           yFract="0.62986275"
                           z3="5.54339"
                           zFract="0.24966547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70157"
                           xFract="0.64877604"
                           y3="0.60187"
                           yFract="0.13419262"
                           z3="5.52361"
                           zFract="0.24874984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00732"
                           xFract="0.65426528"
                           y3="2.8254"
                           yFract="0.6299497"
                           z3="5.69982"
                           zFract="0.24957677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31846"
                           xFract="0.3085905"
                           y3="1.25727"
                           yFract="0.28032026"
                           z3="7.60636"
                           zFract="0.34984703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64432"
                           xFract="0.32013551"
                           y3="3.46128"
                           yFract="0.77172517"
                           z3="7.77423"
                           zFract="0.35025531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89926"
                           xFract="0.80695996"
                           y3="1.26244"
                           yFract="0.28147296"
                           z3="7.76227"
                           zFract="0.34974256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22478"
                           xFract="0.81927109"
                           y3="3.45896"
                           yFract="0.77120791"
                           z3="7.93224"
                           zFract="0.35026335"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.67937"
                           xFract="0.48910364"
                           y3="2.00091"
                           yFract="0.44612184"
                           z3="9.95395"
                           zFract="0.45536606"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.09345"
                           xFract="-0.01015682"
                           y3="1.99485"
                           yFract="0.44477071"
                           z3="9.79179"
                           zFract="0.45519211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.91619"
                           xFract="0.97977617"
                           y3="-0.26412"
                           yFract="-0.05888806"
                           z3="8.45965"
                           zFract="0.38512442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.90529"
                           xFract="0.47907612"
                           y3="4.22519"
                           yFract="0.94204614"
                           z3="8.61707"
                           zFract="0.38508051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11588"
                           xFract="0.14925907"
                           y3="0.59852"
                           yFract="0.1334457"
                           z3="5.35643"
                           zFract="0.248334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41596"
                           xFract="0.15343445"
                           y3="2.82401"
                           yFract="0.62963979"
                           z3="5.5433"
                           zFract="0.24967663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69961"
                           xFract="0.64885581"
                           y3="0.59774"
                           yFract="0.1332718"
                           z3="5.51766"
                           zFract="0.24848185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00354"
                           xFract="0.65395764"
                           y3="2.82159"
                           yFract="0.62910022"
                           z3="5.69429"
                           zFract="0.2493333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31044"
                           xFract="0.30713551"
                           y3="1.25641"
                           yFract="0.28012851"
                           z3="7.59832"
                           zFract="0.34949253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62858"
                           xFract="0.31701477"
                           y3="3.46198"
                           yFract="0.77188124"
                           z3="7.77443"
                           zFract="0.35030899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89105"
                           xFract="0.80572257"
                           y3="1.25929"
                           yFract="0.28077064"
                           z3="7.75305"
                           zFract="0.3493368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21271"
                           xFract="0.81734743"
                           y3="3.45527"
                           yFract="0.77038518"
                           z3="7.93139"
                           zFract="0.35026426"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.66266"
                           xFract="0.4840106"
                           y3="2.01768"
                           yFract="0.44986087"
                           z3="9.95642"
                           zFract="0.45550273"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07796"
                           xFract="-0.0146586"
                           y3="2.00842"
                           yFract="0.44779627"
                           z3="9.79219"
                           zFract="0.455233"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.90299"
                           xFract="0.97655674"
                           y3="-0.25811"
                           yFract="-0.05754807"
                           z3="8.45737"
                           zFract="0.38504497"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88632"
                           xFract="0.47502106"
                           y3="4.22868"
                           yFract="0.94282427"
                           z3="8.61721"
                           zFract="0.38513603"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11366"
                           xFract="0.14874214"
                           y3="0.59931"
                           yFract="0.13362184"
                           z3="5.35728"
                           zFract="0.24837916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41538"
                           xFract="0.15342894"
                           y3="2.82305"
                           yFract="0.62942575"
                           z3="5.54305"
                           zFract="0.24966812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69846"
                           xFract="0.64851242"
                           y3="0.59883"
                           yFract="0.13351482"
                           z3="5.51744"
                           zFract="0.24847297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00178"
                           xFract="0.65367513"
                           y3="2.82107"
                           yFract="0.62898429"
                           z3="5.69594"
                           zFract="0.24941704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30548"
                           xFract="0.30618993"
                           y3="1.25629"
                           yFract="0.28010176"
                           z3="7.59664"
                           zFract="0.34942783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62693"
                           xFract="0.31648698"
                           y3="3.46386"
                           yFract="0.77230041"
                           z3="7.77389"
                           zFract="0.35028515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88849"
                           xFract="0.8055464"
                           y3="1.25642"
                           yFract="0.28013074"
                           z3="7.75189"
                           zFract="0.34929428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21246"
                           xFract="0.81677044"
                           y3="3.46003"
                           yFract="0.77144647"
                           z3="7.93315"
                           zFract="0.35034001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65961"
                           xFract="0.48331655"
                           y3="2.01862"
                           yFract="0.45007046"
                           z3="9.95544"
                           zFract="0.45546375"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.07348"
                           xFract="-0.0157635"
                           y3="2.01057"
                           yFract="0.44827563"
                           z3="9.79156"
                           zFract="0.45521263"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89917"
                           xFract="0.97566607"
                           y3="-0.25674"
                           yFract="-0.05724262"
                           z3="8.45624"
                           zFract="0.38500042"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88564"
                           xFract="0.47493957"
                           y3="4.22823"
                           yFract="0.94272394"
                           z3="8.61715"
                           zFract="0.38513591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11093"
                           xFract="0.14810662"
                           y3="0.60028"
                           yFract="0.13383811"
                           z3="5.35832"
                           zFract="0.24843446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41467"
                           xFract="0.15342384"
                           y3="2.82186"
                           yFract="0.62916042"
                           z3="5.54274"
                           zFract="0.24965754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69705"
                           xFract="0.64808989"
                           y3="0.60018"
                           yFract="0.13381582"
                           z3="5.51718"
                           zFract="0.24846253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99962"
                           xFract="0.65332973"
                           y3="2.82042"
                           yFract="0.62883936"
                           z3="5.69797"
                           zFract="0.24952008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29938"
                           xFract="0.30502617"
                           y3="1.25615"
                           yFract="0.28007054"
                           z3="7.59457"
                           zFract="0.34934807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6249"
                           xFract="0.31583797"
                           y3="3.46617"
                           yFract="0.77281544"
                           z3="7.77322"
                           zFract="0.35025556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88533"
                           xFract="0.8053253"
                           y3="1.25291"
                           yFract="0.27934816"
                           z3="7.75046"
                           zFract="0.34924184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21215"
                           xFract="0.81606191"
                           y3="3.46587"
                           yFract="0.77274856"
                           z3="7.93531"
                           zFract="0.350433"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65587"
                           xFract="0.48246688"
                           y3="2.01976"
                           yFract="0.45032463"
                           z3="9.95423"
                           zFract="0.45541559"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06799"
                           xFract="-0.01711808"
                           y3="2.01321"
                           yFract="0.44886424"
                           z3="9.79078"
                           zFract="0.45518729"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89449"
                           xFract="0.97457359"
                           y3="-0.25505"
                           yFract="-0.05686581"
                           z3="8.45486"
                           zFract="0.38494604"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88481"
                           xFract="0.47484019"
                           y3="4.22768"
                           yFract="0.94260131"
                           z3="8.61708"
                           zFract="0.38513592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10801"
                           xFract="0.14741771"
                           y3="0.6014"
                           yFract="0.13408783"
                           z3="5.35907"
                           zFract="0.24847637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41288"
                           xFract="0.15308555"
                           y3="2.82179"
                           yFract="0.62914482"
                           z3="5.54264"
                           zFract="0.24965811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69447"
                           xFract="0.6474756"
                           y3="0.60122"
                           yFract="0.1340477"
                           z3="5.51697"
                           zFract="0.24845833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99789"
                           xFract="0.6528831"
                           y3="2.82143"
                           yFract="0.62906455"
                           z3="5.70096"
                           zFract="0.24966436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29318"
                           xFract="0.30364094"
                           y3="1.25783"
                           yFract="0.28044512"
                           z3="7.59361"
                           zFract="0.34931789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62436"
                           xFract="0.31573024"
                           y3="3.4662"
                           yFract="0.77282213"
                           z3="7.7726"
                           zFract="0.35022784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8812"
                           xFract="0.80420922"
                           y3="1.25577"
                           yFract="0.27998582"
                           z3="7.74946"
                           zFract="0.34920183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20981"
                           xFract="0.81534519"
                           y3="3.46825"
                           yFract="0.7732792"
                           z3="7.93553"
                           zFract="0.35044615"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65031"
                           xFract="0.48139531"
                           y3="2.01973"
                           yFract="0.45031794"
                           z3="9.95132"
                           zFract="0.45529448"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.06317"
                           xFract="-0.01828427"
                           y3="2.01532"
                           yFract="0.44933469"
                           z3="9.7893"
                           zFract="0.45512789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89165"
                           xFract="0.97394791"
                           y3="-0.25436"
                           yFract="-0.05671197"
                           z3="8.4564"
                           zFract="0.38502569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8844"
                           xFract="0.47472539"
                           y3="4.2280"
                           yFract="0.94267266"
                           z3="8.61764"
                           zFract="0.38516298"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10226"
                           xFract="0.14606062"
                           y3="0.60361"
                           yFract="0.13458057"
                           z3="5.36055"
                           zFract="0.24855906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40933"
                           xFract="0.15241589"
                           y3="2.82164"
                           yFract="0.62911137"
                           z3="5.54244"
                           zFract="0.24965918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68938"
                           xFract="0.64626387"
                           y3="0.60327"
                           yFract="0.13450476"
                           z3="5.51655"
                           zFract="0.2484498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99449"
                           xFract="0.65200366"
                           y3="2.82343"
                           yFract="0.62951047"
                           z3="5.70686"
                           zFract="0.24994901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28094"
                           xFract="0.30090476"
                           y3="1.26116"
                           yFract="0.28118757"
                           z3="7.5917"
                           zFract="0.34925759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62329"
                           xFract="0.31551782"
                           y3="3.46625"
                           yFract="0.77283328"
                           z3="7.77137"
                           zFract="0.35017285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87304"
                           xFract="0.80200415"
                           y3="1.26142"
                           yFract="0.28124554"
                           z3="7.7475"
                           zFract="0.34912353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20519"
                           xFract="0.81392891"
                           y3="3.47296"
                           yFract="0.77432934"
                           z3="7.93594"
                           zFract="0.35047094"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63935"
                           xFract="0.47928308"
                           y3="2.01967"
                           yFract="0.45030456"
                           z3="9.94557"
                           zFract="0.45505509"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.05365"
                           xFract="-0.02058789"
                           y3="2.01949"
                           yFract="0.45026443"
                           z3="9.78638"
                           zFract="0.45501072"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88606"
                           xFract="0.97271504"
                           y3="-0.25299"
                           yFract="-0.05640652"
                           z3="8.45943"
                           zFract="0.3851824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8836"
                           xFract="0.47449965"
                           y3="4.22864"
                           yFract="0.94281535"
                           z3="8.61876"
                           zFract="0.38521702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09949"
                           xFract="0.14547179"
                           y3="0.60409"
                           yFract="0.13468759"
                           z3="5.36025"
                           zFract="0.2485521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40702"
                           xFract="0.15180604"
                           y3="2.82311"
                           yFract="0.62943912"
                           z3="5.54229"
                           zFract="0.24965631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68656"
                           xFract="0.64565538"
                           y3="0.60384"
                           yFract="0.13463185"
                           z3="5.51635"
                           zFract="0.24844755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9932"
                           xFract="0.6515277"
                           y3="2.82547"
                           yFract="0.62996531"
                           z3="5.70703"
                           zFract="0.24995734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27632"
                           xFract="0.29987608"
                           y3="1.26238"
                           yFract="0.28145958"
                           z3="7.59182"
                           zFract="0.34927454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61953"
                           xFract="0.31462098"
                           y3="3.46778"
                           yFract="0.77317441"
                           z3="7.77221"
                           zFract="0.35022075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86843"
                           xFract="0.8009241"
                           y3="1.26312"
                           yFract="0.28162457"
                           z3="7.74804"
                           zFract="0.34915945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20354"
                           xFract="0.81350996"
                           y3="3.47386"
                           yFract="0.77453"
                           z3="7.93503"
                           zFract="0.3504313"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6341"
                           xFract="0.47830809"
                           y3="2.01931"
                           yFract="0.4502243"
                           z3="9.94292"
                           zFract="0.4549459"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.04865"
                           xFract="-0.02169114"
                           y3="2.02072"
                           yFract="0.45053867"
                           z3="9.78492"
                           zFract="0.45495425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8854"
                           xFract="0.97244306"
                           y3="-0.25169"
                           yFract="-0.05611667"
                           z3="8.46027"
                           zFract="0.38522173"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88177"
                           xFract="0.47389929"
                           y3="4.23086"
                           yFract="0.94331032"
                           z3="8.6194"
                           zFract="0.38524877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09118"
                           xFract="0.14370419"
                           y3="0.60554"
                           yFract="0.13501088"
                           z3="5.35933"
                           zFract="0.24853028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4001"
                           xFract="0.14997953"
                           y3="2.82751"
                           yFract="0.63042014"
                           z3="5.54185"
                           zFract="0.24964819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67812"
                           xFract="0.64383266"
                           y3="0.60556"
                           yFract="0.13501534"
                           z3="5.51576"
                           zFract="0.24844121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98933"
                           xFract="0.65009981"
                           y3="2.83159"
                           yFract="0.63132982"
                           z3="5.70756"
                           zFract="0.24998328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26249"
                           xFract="0.29679585"
                           y3="1.26604"
                           yFract="0.28227561"
                           z3="7.59218"
                           zFract="0.34932531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60826"
                           xFract="0.31193128"
                           y3="3.47238"
                           yFract="0.77420002"
                           z3="7.77475"
                           zFract="0.35036534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85462"
                           xFract="0.79769114"
                           y3="1.26819"
                           yFract="0.28275498"
                           z3="7.74967"
                           zFract="0.34926768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19859"
                           xFract="0.81225311"
                           y3="3.47656"
                           yFract="0.77513199"
                           z3="7.93231"
                           zFract="0.35031282"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61835"
                           xFract="0.47538421"
                           y3="2.01822"
                           yFract="0.44998127"
                           z3="9.93498"
                           zFract="0.4546188"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.03367"
                           xFract="-0.02499703"
                           y3="2.02441"
                           yFract="0.45136139"
                           z3="9.78053"
                           zFract="0.45478433"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88343"
                           xFract="0.97162795"
                           y3="-0.24778"
                           yFract="-0.0552449"
                           z3="8.4628"
                           zFract="0.38534018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87631"
                           xFract="0.47210293"
                           y3="4.23753"
                           yFract="0.94479746"
                           z3="8.62133"
                           zFract="0.38534438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08916"
                           xFract="0.14323481"
                           y3="0.60625"
                           yFract="0.13516918"
                           z3="5.3584"
                           zFract="0.24849108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39899"
                           xFract="0.14958835"
                           y3="2.8291"
                           yFract="0.63077465"
                           z3="5.54136"
                           zFract="0.24962563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67647"
                           xFract="0.64331042"
                           y3="0.60739"
                           yFract="0.13542336"
                           z3="5.51586"
                           zFract="0.24844763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98701"
                           xFract="0.64957243"
                           y3="2.8323"
                           yFract="0.63148812"
                           z3="5.70415"
                           zFract="0.24982801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26186"
                           xFract="0.29675291"
                           y3="1.26533"
                           yFract="0.28211731"
                           z3="7.59206"
                           zFract="0.34932265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60602"
                           xFract="0.31112838"
                           y3="3.47571"
                           yFract="0.77494248"
                           z3="7.77601"
                           zFract="0.35042565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85144"
                           xFract="0.79719963"
                           y3="1.26708"
                           yFract="0.28250749"
                           z3="7.75031"
                           zFract="0.34930889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19464"
                           xFract="0.81131287"
                           y3="3.47815"
                           yFract="0.7754865"
                           z3="7.93165"
                           zFract="0.35029045"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61598"
                           xFract="0.47490603"
                           y3="2.0184"
                           yFract="0.4500214"
                           z3="9.93605"
                           zFract="0.45467578"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02882"
                           xFract="-0.02589802"
                           y3="2.02408"
                           yFract="0.45128781"
                           z3="9.78126"
                           zFract="0.45483329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88213"
                           xFract="0.97108786"
                           y3="-0.24518"
                           yFract="-0.0546652"
                           z3="8.46226"
                           zFract="0.38531413"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.87287"
                           xFract="0.47122131"
                           y3="4.23948"
                           yFract="0.94523223"
                           z3="8.6200"
                           zFract="0.38528835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08736"
                           xFract="0.14281574"
                           y3="0.60689"
                           yFract="0.13531188"
                           z3="5.35756"
                           zFract="0.2484556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39801"
                           xFract="0.14924118"
                           y3="2.83052"
                           yFract="0.63109125"
                           z3="5.54092"
                           zFract="0.24960534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6750"
                           xFract="0.6428452"
                           y3="0.60902"
                           yFract="0.13578678"
                           z3="5.51596"
                           zFract="0.24845387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98493"
                           xFract="0.64910034"
                           y3="2.83293"
                           yFract="0.63162859"
                           z3="5.70109"
                           zFract="0.24968868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26129"
                           xFract="0.29671379"
                           y3="1.26469"
                           yFract="0.28197462"
                           z3="7.59195"
                           zFract="0.34932018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60402"
                           xFract="0.31041187"
                           y3="3.47868"
                           yFract="0.77560467"
                           z3="7.77714"
                           zFract="0.35047974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8486"
                           xFract="0.79676053"
                           y3="1.26609"
                           yFract="0.28228676"
                           z3="7.75089"
                           zFract="0.34934609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19112"
                           xFract="0.81047576"
                           y3="3.47956"
                           yFract="0.77580087"
                           z3="7.93107"
                           zFract="0.3502709"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61387"
                           xFract="0.47448145"
                           y3="2.01855"
                           yFract="0.45005485"
                           z3="9.9370"
                           zFract="0.45472641"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0245"
                           xFract="-0.02669989"
                           y3="2.02378"
                           yFract="0.45122093"
                           z3="9.78192"
                           zFract="0.45487738"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.88097"
                           xFract="0.97060594"
                           y3="-0.24286"
                           yFract="-0.05414794"
                           z3="8.46178"
                           zFract="0.38529097"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8698"
                           xFract="0.47043343"
                           y3="4.24123"
                           yFract="0.94562241"
                           z3="8.61881"
                           zFract="0.38523817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08575"
                           xFract="0.14230123"
                           y3="0.60872"
                           yFract="0.13571989"
                           z3="5.35681"
                           zFract="0.24842182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39604"
                           xFract="0.14867151"
                           y3="2.83222"
                           yFract="0.63147028"
                           z3="5.54122"
                           zFract="0.24962233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67348"
                           xFract="0.64230256"
                           y3="0.61126"
                           yFract="0.13628621"
                           z3="5.51584"
                           zFract="0.24844885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98146"
                           xFract="0.64839617"
                           y3="2.83323"
                           yFract="0.63169547"
                           z3="5.69795"
                           zFract="0.24955014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26113"
                           xFract="0.29632746"
                           y3="1.26789"
                           yFract="0.28268809"
                           z3="7.59076"
                           zFract="0.34925919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60103"
                           xFract="0.30969721"
                           y3="3.47991"
                           yFract="0.77587891"
                           z3="7.77644"
                           zFract="0.35045331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84595"
                           xFract="0.7960172"
                           y3="1.26817"
                           yFract="0.28275052"
                           z3="7.75026"
                           zFract="0.34932055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18702"
                           xFract="0.80967422"
                           y3="3.47964"
                           yFract="0.77581871"
                           z3="7.93029"
                           zFract="0.35024582"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60932"
                           xFract="0.47352295"
                           y3="2.01926"
                           yFract="0.45021315"
                           z3="9.93974"
                           zFract="0.45486755"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.02173"
                           xFract="-0.02711657"
                           y3="2.02271"
                           yFract="0.45098236"
                           z3="9.78361"
                           zFract="0.45496684"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87683"
                           xFract="0.96961009"
                           y3="-0.2411"
                           yFract="-0.05375553"
                           z3="8.46153"
                           zFract="0.38528819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86484"
                           xFract="0.46932792"
                           y3="4.24255"
                           yFract="0.94591672"
                           z3="8.61827"
                           zFract="0.38522482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08327"
                           xFract="0.14150858"
                           y3="0.61154"
                           yFract="0.13634864"
                           z3="5.35564"
                           zFract="0.2483691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3930"
                           xFract="0.14779059"
                           y3="2.83486"
                           yFract="0.6320589"
                           z3="5.54169"
                           zFract="0.24964885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67114"
                           xFract="0.641467"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.51566"
                           zFract="0.24844136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9761"
                           xFract="0.64730884"
                           y3="2.83369"
                           yFract="0.63179803"
                           z3="5.69311"
                           zFract="0.24933663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26088"
                           xFract="0.29573048"
                           y3="1.27283"
                           yFract="0.28378951"
                           z3="7.58892"
                           zFract="0.34916491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59643"
                           xFract="0.30859688"
                           y3="3.48181"
                           yFract="0.77630253"
                           z3="7.77537"
                           zFract="0.35041296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84185"
                           xFract="0.79486693"
                           y3="1.27139"
                           yFract="0.28346845"
                           z3="7.74931"
                           zFract="0.34928221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18072"
                           xFract="0.80844181"
                           y3="3.47977"
                           yFract="0.77584769"
                           z3="7.92908"
                           zFract="0.35020673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60229"
                           xFract="0.47204279"
                           y3="2.02035"
                           yFract="0.45045618"
                           z3="9.94398"
                           zFract="0.45508593"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01746"
                           xFract="-0.02775883"
                           y3="2.02106"
                           yFract="0.45061448"
                           z3="9.78622"
                           zFract="0.45510498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87046"
                           xFract="0.96807649"
                           y3="-0.23838"
                           yFract="-0.05314908"
                           z3="8.46116"
                           zFract="0.38528458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85719"
                           xFract="0.46762349"
                           y3="4.24458"
                           yFract="0.94636933"
                           z3="8.61744"
                           zFract="0.38520437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08288"
                           xFract="0.14117885"
                           y3="0.61383"
                           yFract="0.13685921"
                           z3="5.35621"
                           zFract="0.24839328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38838"
                           xFract="0.14661087"
                           y3="2.83744"
                           yFract="0.63263413"
                           z3="5.54147"
                           zFract="0.2496475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6694"
                           xFract="0.64118725"
                           y3="0.6142"
                           yFract="0.13694171"
                           z3="5.51473"
                           zFract="0.24840338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97358"
                           xFract="0.64658286"
                           y3="2.83584"
                           yFract="0.6322774"
                           z3="5.69431"
                           zFract="0.24939689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25836"
                           xFract="0.29498341"
                           y3="1.27517"
                           yFract="0.28431123"
                           z3="7.58922"
                           zFract="0.34918241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59185"
                           xFract="0.30753373"
                           y3="3.48341"
                           yFract="0.77665926"
                           z3="7.77341"
                           zFract="0.35033109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84178"
                           xFract="0.79454242"
                           y3="1.27419"
                           yFract="0.28409273"
                           z3="7.74888"
                           zFract="0.34925747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17737"
                           xFract="0.80758092"
                           y3="3.48169"
                           yFract="0.77627577"
                           z3="7.92989"
                           zFract="0.35025138"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59903"
                           xFract="0.47128037"
                           y3="2.02154"
                           yFract="0.4507215"
                           z3="9.94617"
                           zFract="0.4551966"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.01336"
                           xFract="-0.02852261"
                           y3="2.0208"
                           yFract="0.45055651"
                           z3="9.78704"
                           zFract="0.45515591"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86345"
                           xFract="0.96676346"
                           y3="-0.23876"
                           yFract="-0.0532338"
                           z3="8.4596"
                           zFract="0.38523189"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85267"
                           xFract="0.46658972"
                           y3="4.24602"
                           yFract="0.94669039"
                           z3="8.61666"
                           zFract="0.38517823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08231"
                           xFract="0.14069771"
                           y3="0.61717"
                           yFract="0.1376039"
                           z3="5.35703"
                           zFract="0.24842801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38167"
                           xFract="0.14489826"
                           y3="2.84118"
                           yFract="0.633468"
                           z3="5.54114"
                           zFract="0.24964506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66686"
                           xFract="0.64077949"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.51337"
                           zFract="0.24834784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96991"
                           xFract="0.64552794"
                           y3="2.83895"
                           yFract="0.6329708"
                           z3="5.69605"
                           zFract="0.24948433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2547"
                           xFract="0.2938971"
                           y3="1.27858"
                           yFract="0.28507153"
                           z3="7.58965"
                           zFract="0.34920756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5852"
                           xFract="0.30598821"
                           y3="3.48575"
                           yFract="0.77718099"
                           z3="7.77056"
                           zFract="0.350212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84168"
                           xFract="0.79407106"
                           y3="1.27826"
                           yFract="0.28500018"
                           z3="7.74826"
                           zFract="0.34922172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17251"
                           xFract="0.80632926"
                           y3="3.4845"
                           yFract="0.77690229"
                           z3="7.93106"
                           zFract="0.35031588"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5943"
                           xFract="0.47017267"
                           y3="2.02328"
                           yFract="0.45110945"
                           z3="9.94937"
                           zFract="0.45535822"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.0074"
                           xFract="-0.02963376"
                           y3="2.02043"
                           yFract="0.45047401"
                           z3="9.78823"
                           zFract="0.45522983"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.85326"
                           xFract="0.96485341"
                           y3="-0.2393"
                           yFract="-0.0533542"
                           z3="8.45733"
                           zFract="0.38515516"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8461"
                           xFract="0.46508742"
                           y3="4.24811"
                           yFract="0.94715637"
                           z3="8.61553"
                           zFract="0.38514042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0811"
                           xFract="0.140215"
                           y3="0.61941"
                           yFract="0.13810333"
                           z3="5.35708"
                           zFract="0.24843012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37906"
                           xFract="0.14427039"
                           y3="2.84229"
                           yFract="0.63371549"
                           z3="5.53969"
                           zFract="0.24958237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6652"
                           xFract="0.64022867"
                           y3="0.61552"
                           yFract="0.13723602"
                           z3="5.51362"
                           zFract="0.24836096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9661"
                           xFract="0.64458923"
                           y3="2.84077"
                           yFract="0.63337659"
                           z3="5.69865"
                           zFract="0.24961487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25196"
                           xFract="0.29332406"
                           y3="1.27897"
                           yFract="0.28515848"
                           z3="7.5922"
                           zFract="0.34933504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57992"
                           xFract="0.30462647"
                           y3="3.48882"
                           yFract="0.77786548"
                           z3="7.76955"
                           zFract="0.35017448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83987"
                           xFract="0.79359008"
                           y3="1.27944"
                           yFract="0.28526327"
                           z3="7.74984"
                           zFract="0.34929947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16544"
                           xFract="0.80453927"
                           y3="3.48831"
                           yFract="0.77775177"
                           z3="7.9318"
                           zFract="0.35036481"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58918"
                           xFract="0.46905067"
                           y3="2.02447"
                           yFract="0.45137477"
                           z3="9.94858"
                           zFract="0.45533376"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00277"
                           xFract="-0.03061772"
                           y3="2.02123"
                           yFract="0.45065238"
                           z3="9.78726"
                           zFract="0.45519612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8466"
                           xFract="0.9634048"
                           y3="-0.23785"
                           yFract="-0.05303091"
                           z3="8.4558"
                           zFract="0.38509982"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.84052"
                           xFract="0.46380874"
                           y3="4.24991"
                           yFract="0.9475577"
                           z3="8.61426"
                           zFract="0.38509363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08046"
                           xFract="0.1399591"
                           y3="0.6206"
                           yFract="0.13836865"
                           z3="5.3571"
                           zFract="0.24843092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37767"
                           xFract="0.14393613"
                           y3="2.84288"
                           yFract="0.63384703"
                           z3="5.53892"
                           zFract="0.24954909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66432"
                           xFract="0.63993637"
                           y3="0.61662"
                           yFract="0.13748127"
                           z3="5.51375"
                           zFract="0.24836779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96408"
                           xFract="0.64409208"
                           y3="2.84173"
                           yFract="0.63359063"
                           z3="5.70003"
                           zFract="0.24968417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2505"
                           xFract="0.29301959"
                           y3="1.27917"
                           yFract="0.28520307"
                           z3="7.59354"
                           zFract="0.3494021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57712"
                           xFract="0.30390522"
                           y3="3.49044"
                           yFract="0.77822667"
                           z3="7.76901"
                           zFract="0.3501544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83891"
                           xFract="0.79333452"
                           y3="1.28007"
                           yFract="0.28540374"
                           z3="7.75067"
                           zFract="0.34934032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1617"
                           xFract="0.80359076"
                           y3="3.49034"
                           yFract="0.77820437"
                           z3="7.93219"
                           zFract="0.3503906"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58646"
                           xFract="0.46845484"
                           y3="2.0251"
                           yFract="0.45151523"
                           z3="9.94816"
                           zFract="0.45532076"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.00031"
                           xFract="-0.03114106"
                           y3="2.02166"
                           yFract="0.45074825"
                           z3="9.78675"
                           zFract="0.45517845"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.84307"
                           xFract="0.96263683"
                           y3="-0.23708"
                           yFract="-0.05285923"
                           z3="8.45499"
                           zFract="0.38507053"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83756"
                           xFract="0.46313097"
                           y3="4.25086"
                           yFract="0.94776951"
                           z3="8.61359"
                           zFract="0.385069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07812"
                           xFract="0.13932124"
                           y3="0.62227"
                           yFract="0.13874099"
                           z3="5.35676"
                           zFract="0.24841885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37658"
                           xFract="0.14372429"
                           y3="2.84289"
                           yFract="0.63384926"
                           z3="5.53885"
                           zFract="0.24954892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66342"
                           xFract="0.63936699"
                           y3="0.62018"
                           yFract="0.13827501"
                           z3="5.51509"
                           zFract="0.24842762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96135"
                           xFract="0.64347989"
                           y3="2.84249"
                           yFract="0.63376008"
                           z3="5.70131"
                           zFract="0.24975112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24771"
                           xFract="0.29209149"
                           y3="1.28267"
                           yFract="0.28598343"
                           z3="7.59532"
                           zFract="0.34948823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57119"
                           xFract="0.30261218"
                           y3="3.49176"
                           yFract="0.77852098"
                           z3="7.7682"
                           zFract="0.35013111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83469"
                           xFract="0.79234986"
                           y3="1.28159"
                           yFract="0.28574263"
                           z3="7.75255"
                           zFract="0.3494386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15674"
                           xFract="0.80253079"
                           y3="3.49125"
                           yFract="0.77840727"
                           z3="7.93014"
                           zFract="0.35030673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58069"
                           xFract="0.46719606"
                           y3="2.02639"
                           yFract="0.45180285"
                           z3="9.94537"
                           zFract="0.4552037"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99509"
                           xFract="-0.03234682"
                           y3="2.02343"
                           yFract="0.45114289"
                           z3="9.78497"
                           zFract="0.45510663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8386"
                           xFract="0.96151498"
                           y3="-0.23476"
                           yFract="-0.05234197"
                           z3="8.45519"
                           zFract="0.38508898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83087"
                           xFract="0.4617121"
                           y3="4.25199"
                           yFract="0.94802146"
                           z3="8.61478"
                           zFract="0.38514252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07635"
                           xFract="0.13883911"
                           y3="0.62353"
                           yFract="0.13902192"
                           z3="5.3565"
                           zFract="0.2484096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37574"
                           xFract="0.14356079"
                           y3="2.8429"
                           yFract="0.63385149"
                           z3="5.53879"
                           zFract="0.2495485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66273"
                           xFract="0.63893373"
                           y3="0.62288"
                           yFract="0.138877"
                           z3="5.5161"
                           zFract="0.24847273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.64301335"
                           y3="2.84307"
                           yFract="0.63388939"
                           z3="5.70228"
                           zFract="0.24980189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24559"
                           xFract="0.2913862"
                           y3="1.28533"
                           yFract="0.2865765"
                           z3="7.59667"
                           zFract="0.34955356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56668"
                           xFract="0.3016292"
                           y3="3.49276"
                           yFract="0.77874394"
                           z3="7.76759"
                           zFract="0.35011369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83149"
                           xFract="0.79160348"
                           y3="1.28274"
                           yFract="0.28599904"
                           z3="7.75398"
                           zFract="0.34951334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15298"
                           xFract="0.80172724"
                           y3="3.49194"
                           yFract="0.77856111"
                           z3="7.92859"
                           zFract="0.35024335"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5763"
                           xFract="0.4662374"
                           y3="2.02738"
                           yFract="0.45202358"
                           z3="9.94325"
                           zFract="0.45511476"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.99113"
                           xFract="-0.03326123"
                           y3="2.02477"
                           yFract="0.45144166"
                           z3="9.78361"
                           zFract="0.4550517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83521"
                           xFract="0.96066301"
                           y3="-0.23299"
                           yFract="-0.05194733"
                           z3="8.45534"
                           zFract="0.38510288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82578"
                           xFract="0.46063254"
                           y3="4.25285"
                           yFract="0.9482132"
                           z3="8.61568"
                           zFract="0.38519821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07498"
                           xFract="0.13857536"
                           y3="0.62352"
                           yFract="0.13901969"
                           z3="5.35695"
                           zFract="0.24843478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37445"
                           xFract="0.14319256"
                           y3="2.84397"
                           yFract="0.63409006"
                           z3="5.53933"
                           zFract="0.24957589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66173"
                           xFract="0.63868264"
                           y3="0.6234"
                           yFract="0.13899294"
                           z3="5.51698"
                           zFract="0.24851623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96025"
                           xFract="0.64307953"
                           y3="2.84418"
                           yFract="0.63413688"
                           z3="5.69999"
                           zFract="0.24968924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24202"
                           xFract="0.29065826"
                           y3="1.28567"
                           yFract="0.28665231"
                           z3="7.59654"
                           zFract="0.34955716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56499"
                           xFract="0.30112922"
                           y3="3.49432"
                           yFract="0.77909175"
                           z3="7.76738"
                           zFract="0.35010606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82726"
                           xFract="0.79058579"
                           y3="1.28454"
                           yFract="0.28640036"
                           z3="7.75436"
                           zFract="0.34954046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15036"
                           xFract="0.80108966"
                           y3="3.49312"
                           yFract="0.7788242"
                           z3="7.92615"
                           zFract="0.35013389"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57217"
                           xFract="0.46535232"
                           y3="2.02816"
                           yFract="0.45219749"
                           z3="9.94218"
                           zFract="0.45507492"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.98509"
                           xFract="-0.03465106"
                           y3="2.02677"
                           yFract="0.45188757"
                           z3="9.78306"
                           zFract="0.45503985"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83268"
                           xFract="0.96007616"
                           y3="-0.23211"
                           yFract="-0.05175112"
                           z3="8.45673"
                           zFract="0.38517425"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8215"
                           xFract="0.45975734"
                           y3="4.25328"
                           yFract="0.94830908"
                           z3="8.61601"
                           zFract="0.3852254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07249"
                           xFract="0.1380973"
                           y3="0.62349"
                           yFract="0.139013"
                           z3="5.35776"
                           zFract="0.24848021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37212"
                           xFract="0.14252775"
                           y3="2.8459"
                           yFract="0.63452037"
                           z3="5.54029"
                           zFract="0.24962466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65992"
                           xFract="0.63822721"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.51857"
                           zFract="0.24859484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96202"
                           xFract="0.6431996"
                           y3="2.84618"
                           yFract="0.6345828"
                           z3="5.69587"
                           zFract="0.24948653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23558"
                           xFract="0.28934325"
                           y3="1.2863"
                           yFract="0.28679277"
                           z3="7.59632"
                           zFract="0.34956432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56191"
                           xFract="0.30021946"
                           y3="3.49715"
                           yFract="0.77972273"
                           z3="7.7670"
                           zFract="0.35009231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81963"
                           xFract="0.78874973"
                           y3="1.28779"
                           yFract="0.28712498"
                           z3="7.75506"
                           zFract="0.34959005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14564"
                           xFract="0.79993836"
                           y3="3.49527"
                           yFract="0.77930356"
                           z3="7.92173"
                           zFract="0.34993552"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56472"
                           xFract="0.46375542"
                           y3="2.02957"
                           yFract="0.45251186"
                           z3="9.94025"
                           zFract="0.45500307"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.97417"
                           xFract="-0.03716315"
                           y3="2.03038"
                           yFract="0.45269246"
                           z3="9.78208"
                           zFract="0.45501913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8281"
                           xFract="0.95901412"
                           y3="-0.23052"
                           yFract="-0.05139662"
                           z3="8.45925"
                           zFract="0.38530363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.81377"
                           xFract="0.4581785"
                           y3="4.25404"
                           yFract="0.94847852"
                           z3="8.6166"
                           zFract="0.38527425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07194"
                           xFract="0.13799541"
                           y3="0.62345"
                           yFract="0.13900408"
                           z3="5.35798"
                           zFract="0.24849224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3719"
                           xFract="0.14244635"
                           y3="2.84625"
                           yFract="0.63459841"
                           z3="5.54043"
                           zFract="0.24963131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65939"
                           xFract="0.63809143"
                           y3="0.62465"
                           yFract="0.13927164"
                           z3="5.51862"
                           zFract="0.24859822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96213"
                           xFract="0.64317533"
                           y3="2.84659"
                           yFract="0.63467421"
                           z3="5.69492"
                           zFract="0.24944074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23365"
                           xFract="0.28894236"
                           y3="1.28655"
                           yFract="0.28684851"
                           z3="7.59623"
                           zFract="0.34956523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56044"
                           xFract="0.29985752"
                           y3="3.49785"
                           yFract="0.7798788"
                           z3="7.76668"
                           zFract="0.35008029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.78831915"
                           y3="1.28829"
                           yFract="0.28723646"
                           z3="7.7552"
                           zFract="0.34960141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1446"
                           xFract="0.79962735"
                           y3="3.49626"
                           yFract="0.77952429"
                           z3="7.92108"
                           zFract="0.34990622"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56152"
                           xFract="0.4630779"
                           y3="2.0301"
                           yFract="0.45263003"
                           z3="9.93981"
                           zFract="0.45499067"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.97156"
                           xFract="-0.03779324"
                           y3="2.03151"
                           yFract="0.4529444"
                           z3="9.78193"
                           zFract="0.4550177"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82677"
                           xFract="0.95872145"
                           y3="-0.2302"
                           yFract="-0.05132527"
                           z3="8.45949"
                           zFract="0.38531825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.81231"
                           xFract="0.45786958"
                           y3="4.25428"
                           yFract="0.94853203"
                           z3="8.61668"
                           zFract="0.38528184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0703"
                           xFract="0.13769057"
                           y3="0.62334"
                           yFract="0.13897956"
                           z3="5.35865"
                           zFract="0.24852874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37122"
                           xFract="0.14220049"
                           y3="2.84728"
                           yFract="0.63482805"
                           z3="5.54084"
                           zFract="0.24965088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65781"
                           xFract="0.6376849"
                           y3="0.62556"
                           yFract="0.13947453"
                           z3="5.51878"
                           zFract="0.24860881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96243"
                           xFract="0.64309894"
                           y3="2.8478"
                           yFract="0.63494399"
                           z3="5.69206"
                           zFract="0.24930301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22786"
                           xFract="0.2877408"
                           y3="1.28729"
                           yFract="0.2870135"
                           z3="7.59598"
                           zFract="0.34956891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55602"
                           xFract="0.29877089"
                           y3="3.49994"
                           yFract="0.78034478"
                           z3="7.76573"
                           zFract="0.35004476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81186"
                           xFract="0.78702655"
                           y3="1.28978"
                           yFract="0.28756867"
                           z3="7.75564"
                           zFract="0.34963649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14148"
                           xFract="0.7986932"
                           y3="3.49924"
                           yFract="0.78018871"
                           z3="7.91913"
                           zFract="0.34981831"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.55194"
                           xFract="0.46105255"
                           y3="2.03166"
                           yFract="0.45297785"
                           z3="9.9385"
                           zFract="0.45495394"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.96374"
                           xFract="-0.03967935"
                           y3="2.03488"
                           yFract="0.45369578"
                           z3="9.78147"
                           zFract="0.45501295"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82279"
                           xFract="0.95784427"
                           y3="-0.22923"
                           yFract="-0.051109"
                           z3="8.4602"
                           zFract="0.38536159"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80793"
                           xFract="0.45694506"
                           y3="4.25498"
                           yFract="0.94868811"
                           z3="8.61693"
                           zFract="0.38530509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06952"
                           xFract="0.13754533"
                           y3="0.62329"
                           yFract="0.13896841"
                           z3="5.35897"
                           zFract="0.24854616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3709"
                           xFract="0.14208309"
                           y3="2.84778"
                           yFract="0.63493953"
                           z3="5.54104"
                           zFract="0.2496604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65705"
                           xFract="0.6374891"
                           y3="0.6260"
                           yFract="0.13957263"
                           z3="5.51885"
                           zFract="0.24861357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96258"
                           xFract="0.64306352"
                           y3="2.84838"
                           yFract="0.63507331"
                           z3="5.6907"
                           zFract="0.24923748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22509"
                           xFract="0.2871664"
                           y3="1.28764"
                           yFract="0.28709154"
                           z3="7.59587"
                           zFract="0.34957113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5539"
                           xFract="0.29824997"
                           y3="3.50094"
                           yFract="0.78056774"
                           z3="7.76527"
                           zFract="0.35002752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80908"
                           xFract="0.78641025"
                           y3="1.29049"
                           yFract="0.28772697"
                           z3="7.75585"
                           zFract="0.34965323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13999"
                           xFract="0.79824632"
                           y3="3.50067"
                           yFract="0.78050754"
                           z3="7.9182"
                           zFract="0.34977637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54736"
                           xFract="0.46008381"
                           y3="2.03241"
                           yFract="0.45314507"
                           z3="9.93787"
                           zFract="0.4549362"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.9600"
                           xFract="-0.04058232"
                           y3="2.0365"
                           yFract="0.45405697"
                           z3="9.78125"
                           zFract="0.45501066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82089"
                           xFract="0.95742586"
                           y3="-0.22877"
                           yFract="-0.05100644"
                           z3="8.46054"
                           zFract="0.38538233"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80584"
                           xFract="0.45650435"
                           y3="4.25531"
                           yFract="0.94876168"
                           z3="8.61704"
                           zFract="0.38531576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06945"
                           xFract="0.13749403"
                           y3="0.62363"
                           yFract="0.13904422"
                           z3="5.3588"
                           zFract="0.24853778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37141"
                           xFract="0.14222389"
                           y3="2.8474"
                           yFract="0.63485481"
                           z3="5.54056"
                           zFract="0.24963693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65672"
                           xFract="0.63736533"
                           y3="0.62654"
                           yFract="0.13969303"
                           z3="5.51799"
                           zFract="0.24857307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96127"
                           xFract="0.64285025"
                           y3="2.84802"
                           yFract="0.63499304"
                           z3="5.69158"
                           zFract="0.24928335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22388"
                           xFract="0.28685362"
                           y3="1.28835"
                           yFract="0.28724984"
                           z3="7.59598"
                           zFract="0.34957863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55231"
                           xFract="0.29795702"
                           y3="3.50081"
                           yFract="0.78053876"
                           z3="7.76471"
                           zFract="0.35000592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80861"
                           xFract="0.7863005"
                           y3="1.29066"
                           yFract="0.28776488"
                           z3="7.75575"
                           zFract="0.34964959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13899"
                           xFract="0.79798857"
                           y3="3.50125"
                           yFract="0.78063686"
                           z3="7.9192"
                           zFract="0.34982543"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54454"
                           xFract="0.45947199"
                           y3="2.03301"
                           yFract="0.45327884"
                           z3="9.93787"
                           zFract="0.45494334"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.95826"
                           xFract="-0.04097091"
                           y3="2.03697"
                           yFract="0.45416176"
                           z3="9.78113"
                           zFract="0.45500924"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81986"
                           xFract="0.9571923"
                           y3="-0.22846"
                           yFract="-0.05093732"
                           z3="8.45977"
                           zFract="0.38534848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80619"
                           xFract="0.45654536"
                           y3="4.25555"
                           yFract="0.94881519"
                           z3="8.61674"
                           zFract="0.38530021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06927"
                           xFract="0.1373515"
                           y3="0.6246"
                           yFract="0.13926049"
                           z3="5.35835"
                           zFract="0.24851547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37286"
                           xFract="0.14262084"
                           y3="2.84635"
                           yFract="0.6346207"
                           z3="5.53922"
                           zFract="0.24957132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65582"
                           xFract="0.6370203"
                           y3="0.62808"
                           yFract="0.14003639"
                           z3="5.51557"
                           zFract="0.24845899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95756"
                           xFract="0.64224739"
                           y3="2.84699"
                           yFract="0.6347634"
                           z3="5.69408"
                           zFract="0.24941365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22049"
                           xFract="0.28597611"
                           y3="1.29035"
                           yFract="0.28769576"
                           z3="7.5963"
                           zFract="0.34960016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54781"
                           xFract="0.29712813"
                           y3="3.50044"
                           yFract="0.78045626"
                           z3="7.76313"
                           zFract="0.34994503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8073"
                           xFract="0.78599504"
                           y3="1.29113"
                           yFract="0.28786967"
                           z3="7.75547"
                           zFract="0.34963938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13618"
                           xFract="0.79726207"
                           y3="3.5029"
                           yFract="0.78100474"
                           z3="7.92204"
                           zFract="0.34996469"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53657"
                           xFract="0.45774346"
                           y3="2.0347"
                           yFract="0.45365564"
                           z3="9.93789"
                           zFract="0.45496445"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.95332"
                           xFract="-0.04207478"
                           y3="2.03831"
                           yFract="0.45446053"
                           z3="9.78078"
                           zFract="0.45500475"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81697"
                           xFract="0.95653807"
                           y3="-0.2276"
                           yFract="-0.05074558"
                           z3="8.45757"
                           zFract="0.38525165"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8072"
                           xFract="0.45666732"
                           y3="4.25621"
                           yFract="0.94896235"
                           z3="8.61588"
                           zFract="0.38525564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06928"
                           xFract="0.13729346"
                           y3="0.62514"
                           yFract="0.13938089"
                           z3="5.35788"
                           zFract="0.24849237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37182"
                           xFract="0.14242866"
                           y3="2.84627"
                           yFract="0.63460286"
                           z3="5.53867"
                           zFract="0.24954852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65566"
                           xFract="0.63706711"
                           y3="0.62738"
                           yFract="0.13988032"
                           z3="5.51489"
                           zFract="0.24842856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95667"
                           xFract="0.64209976"
                           y3="2.84677"
                           yFract="0.63471434"
                           z3="5.69596"
                           zFract="0.24950523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21988"
                           xFract="0.28581709"
                           y3="1.29072"
                           yFract="0.28777825"
                           z3="7.59638"
                           zFract="0.34960507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54771"
                           xFract="0.29710879"
                           y3="3.50044"
                           yFract="0.78045626"
                           z3="7.76314"
                           zFract="0.34994579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80741"
                           xFract="0.78595522"
                           y3="1.29168"
                           yFract="0.28799229"
                           z3="7.75496"
                           zFract="0.3496141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13465"
                           xFract="0.79700625"
                           y3="3.50254"
                           yFract="0.78092448"
                           z3="7.92261"
                           zFract="0.34999658"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53492"
                           xFract="0.45730674"
                           y3="2.03576"
                           yFract="0.45389198"
                           z3="9.93824"
                           zFract="0.45498395"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.94948"
                           xFract="-0.04283827"
                           y3="2.0385"
                           yFract="0.45450289"
                           z3="9.78071"
                           zFract="0.45501221"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81602"
                           xFract="0.95627999"
                           y3="-0.22693"
                           yFract="-0.05059619"
                           z3="8.45669"
                           zFract="0.38521178"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80685"
                           xFract="0.45653302"
                           y3="4.25681"
                           yFract="0.94909612"
                           z3="8.61494"
                           zFract="0.38521133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0693"
                           xFract="0.13720959"
                           y3="0.62593"
                           yFract="0.13955702"
                           z3="5.35721"
                           zFract="0.24845941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37032"
                           xFract="0.14215088"
                           y3="2.84616"
                           yFract="0.63457834"
                           z3="5.53787"
                           zFract="0.24951531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65544"
                           xFract="0.63713564"
                           y3="0.62638"
                           yFract="0.13965736"
                           z3="5.5139"
                           zFract="0.24838419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95538"
                           xFract="0.64188479"
                           y3="2.84646"
                           yFract="0.63464523"
                           z3="5.69867"
                           zFract="0.24963725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2190"
                           xFract="0.28558809"
                           y3="1.29125"
                           yFract="0.28789642"
                           z3="7.59651"
                           zFract="0.34961285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54755"
                           xFract="0.29707786"
                           y3="3.50044"
                           yFract="0.78045626"
                           z3="7.76315"
                           zFract="0.34994672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80757"
                           xFract="0.78589841"
                           y3="1.29247"
                           yFract="0.28816843"
                           z3="7.75421"
                           zFract="0.34957696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13244"
                           xFract="0.79663786"
                           y3="3.50201"
                           yFract="0.78080631"
                           z3="7.92344"
                           zFract="0.35004298"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53252"
                           xFract="0.45667171"
                           y3="2.0373"
                           yFract="0.45423534"
                           z3="9.93876"
                           zFract="0.45501282"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.94392"
                           xFract="-0.04394428"
                           y3="2.03878"
                           yFract="0.45456532"
                           z3="9.78061"
                           zFract="0.45502308"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81463"
                           xFract="0.95590354"
                           y3="-0.22596"
                           yFract="-0.05037992"
                           z3="8.45541"
                           zFract="0.38515382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80633"
                           xFract="0.45633586"
                           y3="4.25768"
                           yFract="0.9492901"
                           z3="8.61357"
                           zFract="0.38514678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06905"
                           xFract="0.13714571"
                           y3="0.62607"
                           yFract="0.13958824"
                           z3="5.35669"
                           zFract="0.24843538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36824"
                           xFract="0.14171433"
                           y3="2.84647"
                           yFract="0.63464746"
                           z3="5.53775"
                           zFract="0.24951514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65517"
                           xFract="0.6372467"
                           y3="0.62491"
                           yFract="0.13932961"
                           z3="5.51402"
                           zFract="0.24839308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9547"
                           xFract="0.64174778"
                           y3="2.84651"
                           yFract="0.63465637"
                           z3="5.69964"
                           zFract="0.24968486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21955"
                           xFract="0.28561113"
                           y3="1.2920"
                           yFract="0.28806364"
                           z3="7.59616"
                           zFract="0.34959351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54656"
                           xFract="0.29683871"
                           y3="3.50087"
                           yFract="0.78055214"
                           z3="7.76383"
                           zFract="0.34998092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80755"
                           xFract="0.78592454"
                           y3="1.2922"
                           yFract="0.28810823"
                           z3="7.75338"
                           zFract="0.34953833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13261"
                           xFract="0.79674958"
                           y3="3.5013"
                           yFract="0.78064801"
                           z3="7.92346"
                           zFract="0.35004462"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52831"
                           xFract="0.45568121"
                           y3="2.03889"
                           yFract="0.45458984"
                           z3="9.93911"
                           zFract="0.45503881"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.94027"
                           xFract="-0.04468214"
                           y3="2.03907"
                           yFract="0.45462998"
                           z3="9.78059"
                           zFract="0.45503218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81353"
                           xFract="0.95561313"
                           y3="-0.22526"
                           yFract="-0.05022385"
                           z3="8.45408"
                           zFract="0.38509312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80453"
                           xFract="0.4558446"
                           y3="4.25897"
                           yFract="0.94957771"
                           z3="8.61284"
                           zFract="0.3851154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06858"
                           xFract="0.13702375"
                           y3="0.62635"
                           yFract="0.13965067"
                           z3="5.3557"
                           zFract="0.24838959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3642"
                           xFract="0.14086664"
                           y3="2.84707"
                           yFract="0.63478123"
                           z3="5.53753"
                           zFract="0.24951542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65464"
                           xFract="0.63745965"
                           y3="0.62207"
                           yFract="0.1386964"
                           z3="5.51423"
                           zFract="0.24840925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95339"
                           xFract="0.64148341"
                           y3="2.84661"
                           yFract="0.63467867"
                           z3="5.70151"
                           zFract="0.24977664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22063"
                           xFract="0.28565777"
                           y3="1.29346"
                           yFract="0.28838916"
                           z3="7.59548"
                           zFract="0.3495559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54466"
                           xFract="0.29638031"
                           y3="3.50169"
                           yFract="0.78073496"
                           z3="7.76516"
                           zFract="0.35004775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80752"
                           xFract="0.78597871"
                           y3="1.29166"
                           yFract="0.28798784"
                           z3="7.75177"
                           zFract="0.34946341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13294"
                           xFract="0.79696553"
                           y3="3.49993"
                           yFract="0.78034255"
                           z3="7.9235"
                           zFract="0.35004784"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52016"
                           xFract="0.45376462"
                           y3="2.04196"
                           yFract="0.45527433"
                           z3="9.93978"
                           zFract="0.45508879"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93321"
                           xFract="-0.04610923"
                           y3="2.03963"
                           yFract="0.45475483"
                           z3="9.78055"
                           zFract="0.45504973"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8114"
                           xFract="0.95504918"
                           y3="-0.22389"
                           yFract="-0.0499184"
                           z3="8.45151"
                           zFract="0.3849758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80105"
                           xFract="0.45489416"
                           y3="4.26147"
                           yFract="0.95013511"
                           z3="8.61141"
                           zFract="0.38505384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06874"
                           xFract="0.13706467"
                           y3="0.62626"
                           yFract="0.1396306"
                           z3="5.35604"
                           zFract="0.24840531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.14115178"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.5376"
                           zFract="0.24951513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65482"
                           xFract="0.63738783"
                           y3="0.62303"
                           yFract="0.13891044"
                           z3="5.51416"
                           zFract="0.24840383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95383"
                           xFract="0.64157292"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.70088"
                           zFract="0.24974574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22027"
                           xFract="0.28564259"
                           y3="1.29297"
                           yFract="0.28827991"
                           z3="7.59571"
                           zFract="0.3495686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5453"
                           xFract="0.29653514"
                           y3="3.50141"
                           yFract="0.78067253"
                           z3="7.76471"
                           zFract="0.35002515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80753"
                           xFract="0.78596065"
                           y3="1.29184"
                           yFract="0.28802797"
                           z3="7.75231"
                           zFract="0.34948854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13283"
                           xFract="0.79689207"
                           y3="3.5004"
                           yFract="0.78044735"
                           z3="7.92349"
                           zFract="0.3500469"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52291"
                           xFract="0.45441178"
                           y3="2.04092"
                           yFract="0.45504245"
                           z3="9.93955"
                           zFract="0.45507175"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93559"
                           xFract="-0.04562801"
                           y3="2.03944"
                           yFract="0.45471247"
                           z3="9.78056"
                           zFract="0.45504365"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81212"
                           xFract="0.95523947"
                           y3="-0.22435"
                           yFract="-0.05002096"
                           z3="8.45238"
                           zFract="0.38501551"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80222"
                           xFract="0.45521365"
                           y3="4.26063"
                           yFract="0.94994783"
                           z3="8.61189"
                           zFract="0.3850745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06808"
                           xFract="0.1370337"
                           y3="0.62539"
                           yFract="0.13943663"
                           z3="5.35584"
                           zFract="0.24839923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36525"
                           xFract="0.1411185"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.53778"
                           zFract="0.24952492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65404"
                           xFract="0.63725481"
                           y3="0.62287"
                           yFract="0.13887477"
                           z3="5.51484"
                           zFract="0.24843841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95215"
                           xFract="0.64125701"
                           y3="2.84649"
                           yFract="0.63465192"
                           z3="5.69913"
                           zFract="0.2496682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22215"
                           xFract="0.28598162"
                           y3="1.29319"
                           yFract="0.28832896"
                           z3="7.59465"
                           zFract="0.34951283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54463"
                           xFract="0.29637896"
                           y3="3.50165"
                           yFract="0.78072605"
                           z3="7.76551"
                           zFract="0.3500644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80758"
                           xFract="0.78592589"
                           y3="1.29224"
                           yFract="0.28811715"
                           z3="7.7514"
                           zFract="0.34944482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1313"
                           xFract="0.79659183"
                           y3="3.50044"
                           yFract="0.78045626"
                           z3="7.92395"
                           zFract="0.35007294"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51667"
                           xFract="0.45302548"
                           y3="2.04254"
                           yFract="0.45540365"
                           z3="9.93941"
                           zFract="0.45508045"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.93171"
                           xFract="-0.04646697"
                           y3="2.04024"
                           yFract="0.45489084"
                           z3="9.78061"
                           zFract="0.45505587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81061"
                           xFract="0.95489534"
                           y3="-0.22388"
                           yFract="-0.04991617"
                           z3="8.45225"
                           zFract="0.38501296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80043"
                           xFract="0.45475763"
                           y3="4.26162"
                           yFract="0.95016856"
                           z3="8.61127"
                           zFract="0.38504878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06728"
                           xFract="0.13699787"
                           y3="0.62432"
                           yFract="0.13919806"
                           z3="5.3556"
                           zFract="0.24839201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36488"
                           xFract="0.14107918"
                           y3="2.84634"
                           yFract="0.63461847"
                           z3="5.53799"
                           zFract="0.24953637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.6370892"
                           y3="0.62269"
                           yFract="0.13883464"
                           z3="5.51567"
                           zFract="0.24848061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95009"
                           xFract="0.64087097"
                           y3="2.84638"
                           yFract="0.63462739"
                           z3="5.69698"
                           zFract="0.24957296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22445"
                           xFract="0.28639518"
                           y3="1.29347"
                           yFract="0.28839139"
                           z3="7.59335"
                           zFract="0.34944443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5438"
                           xFract="0.29618628"
                           y3="3.50194"
                           yFract="0.7807907"
                           z3="7.76649"
                           zFract="0.35011252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80763"
                           xFract="0.78588114"
                           y3="1.29273"
                           yFract="0.2882264"
                           z3="7.75029"
                           zFract="0.34939152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12942"
                           xFract="0.79622171"
                           y3="3.5005"
                           yFract="0.78046964"
                           z3="7.92451"
                           zFract="0.35010466"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50905"
                           xFract="0.4513313"
                           y3="2.04453"
                           yFract="0.45584734"
                           z3="9.93923"
                           zFract="0.45509063"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92696"
                           xFract="-0.04749413"
                           y3="2.04122"
                           yFract="0.45510934"
                           z3="9.78066"
                           zFract="0.4550703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80876"
                           xFract="0.95447327"
                           y3="-0.2233"
                           yFract="-0.04978685"
                           z3="8.4521"
                           zFract="0.38501025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79824"
                           xFract="0.45419986"
                           y3="4.26283"
                           yFract="0.95043834"
                           z3="8.61051"
                           zFract="0.38501724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06668"
                           xFract="0.13694185"
                           y3="0.62378"
                           yFract="0.13907766"
                           z3="5.35571"
                           zFract="0.24839983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36478"
                           xFract="0.14109539"
                           y3="2.84602"
                           yFract="0.63454712"
                           z3="5.53818"
                           zFract="0.24954615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65254"
                           xFract="0.63696148"
                           y3="0.6229"
                           yFract="0.13888146"
                           z3="5.51576"
                           zFract="0.24848607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94921"
                           xFract="0.64073194"
                           y3="2.8461"
                           yFract="0.63456496"
                           z3="5.69552"
                           zFract="0.24950713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22523"
                           xFract="0.28651488"
                           y3="1.29375"
                           yFract="0.28845382"
                           z3="7.59241"
                           zFract="0.34939739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54288"
                           xFract="0.29599732"
                           y3="3.50204"
                           yFract="0.780813"
                           z3="7.76684"
                           zFract="0.35013151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8084"
                           xFract="0.78598891"
                           y3="1.2931"
                           yFract="0.2883089"
                           z3="7.7499"
                           zFract="0.3493703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12803"
                           xFract="0.79594521"
                           y3="3.50057"
                           yFract="0.78048525"
                           z3="7.9249"
                           zFract="0.35012695"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50585"
                           xFract="0.45060381"
                           y3="2.04551"
                           yFract="0.45606584"
                           z3="9.93868"
                           zFract="0.45507229"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.92181"
                           xFract="-0.04861083"
                           y3="2.04231"
                           yFract="0.45535237"
                           z3="9.78018"
                           zFract="0.4550607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80746"
                           xFract="0.95417863"
                           y3="-0.22291"
                           yFract="-0.0496999"
                           z3="8.45247"
                           zFract="0.3850308"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79719"
                           xFract="0.45394577"
                           y3="4.26329"
                           yFract="0.9505409"
                           z3="8.6106"
                           zFract="0.38502375"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06559"
                           xFract="0.13683996"
                           y3="0.6228"
                           yFract="0.13885916"
                           z3="5.3559"
                           zFract="0.24841357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.14112278"
                           y3="2.84546"
                           yFract="0.63442227"
                           z3="5.53852"
                           zFract="0.24956364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65158"
                           xFract="0.63673368"
                           y3="0.62328"
                           yFract="0.13896618"
                           z3="5.51593"
                           zFract="0.24849622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94763"
                           xFract="0.64048201"
                           y3="2.8456"
                           yFract="0.63445348"
                           z3="5.69289"
                           zFract="0.24938852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22664"
                           xFract="0.28673083"
                           y3="1.29426"
                           yFract="0.28856753"
                           z3="7.59072"
                           zFract="0.34931279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54122"
                           xFract="0.2956564"
                           y3="3.50222"
                           yFract="0.78085313"
                           z3="7.76745"
                           zFract="0.35016476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80978"
                           xFract="0.7861824"
                           y3="1.29376"
                           yFract="0.28845605"
                           z3="7.74921"
                           zFract="0.34933268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12553"
                           xFract="0.79544745"
                           y3="3.5007"
                           yFract="0.78051423"
                           z3="7.92559"
                           zFract="0.35016648"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5001"
                           xFract="0.44929447"
                           y3="2.04729"
                           yFract="0.4564627"
                           z3="9.93768"
                           zFract="0.45503876"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.91257"
                           xFract="-0.05061487"
                           y3="2.04427"
                           yFract="0.45578937"
                           z3="9.77933"
                           zFract="0.45504402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80511"
                           xFract="0.95364656"
                           y3="-0.22221"
                           yFract="-0.04954382"
                           z3="8.45313"
                           zFract="0.38506753"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7953"
                           xFract="0.45348931"
                           y3="4.26411"
                           yFract="0.95072373"
                           z3="8.61077"
                           zFract="0.38503585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06519"
                           xFract="0.1367493"
                           y3="0.62292"
                           yFract="0.13888592"
                           z3="5.35606"
                           zFract="0.24842207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36351"
                           xFract="0.14090428"
                           y3="2.84553"
                           yFract="0.63443787"
                           z3="5.53853"
                           zFract="0.24956714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65145"
                           xFract="0.63673742"
                           y3="0.62302"
                           yFract="0.13890821"
                           z3="5.51515"
                           zFract="0.24846025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94797"
                           xFract="0.64056551"
                           y3="2.84544"
                           yFract="0.63441781"
                           z3="5.6931"
                           zFract="0.24939771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22615"
                           xFract="0.28662721"
                           y3="1.29434"
                           yFract="0.28858537"
                           z3="7.59033"
                           zFract="0.34929568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53976"
                           xFract="0.2953497"
                           y3="3.50244"
                           yFract="0.78090218"
                           z3="7.76739"
                           zFract="0.35016578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8110"
                           xFract="0.78642826"
                           y3="1.29367"
                           yFract="0.28843598"
                           z3="7.74927"
                           zFract="0.34933214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12508"
                           xFract="0.79532935"
                           y3="3.50098"
                           yFract="0.78057666"
                           z3="7.9256"
                           zFract="0.35016778"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49658"
                           xFract="0.44857953"
                           y3="2.0476"
                           yFract="0.45653182"
                           z3="9.93674"
                           zFract="0.45500408"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90911"
                           xFract="-0.05141262"
                           y3="2.04543"
                           yFract="0.456048"
                           z3="9.77847"
                           zFract="0.45501151"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8038"
                           xFract="0.95334665"
                           y3="-0.22179"
                           yFract="-0.04945018"
                           z3="8.45345"
                           zFract="0.3850857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79447"
                           xFract="0.45327776"
                           y3="4.26457"
                           yFract="0.95082629"
                           z3="8.61149"
                           zFract="0.38507142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06454"
                           xFract="0.13660365"
                           y3="0.6231"
                           yFract="0.13892605"
                           z3="5.35631"
                           zFract="0.24843543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36174"
                           xFract="0.14054876"
                           y3="2.84565"
                           yFract="0.63446463"
                           z3="5.53856"
                           zFract="0.24957346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65123"
                           xFract="0.63674043"
                           y3="0.62261"
                           yFract="0.1388168"
                           z3="5.5139"
                           zFract="0.24840263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94853"
                           xFract="0.64070154"
                           y3="2.84519"
                           yFract="0.63436207"
                           z3="5.69344"
                           zFract="0.24941254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22536"
                           xFract="0.28646227"
                           y3="1.29445"
                           yFract="0.28860989"
                           z3="7.58969"
                           zFract="0.3492676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5374"
                           xFract="0.29485347"
                           y3="3.5028"
                           yFract="0.78098245"
                           z3="7.76728"
                           zFract="0.3501668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81297"
                           xFract="0.78682578"
                           y3="1.29352"
                           yFract="0.28840254"
                           z3="7.74937"
                           zFract="0.34933142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12436"
                           xFract="0.79514018"
                           y3="3.50143"
                           yFract="0.78067699"
                           z3="7.92562"
                           zFract="0.35017005"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49087"
                           xFract="0.4474212"
                           y3="2.04809"
                           yFract="0.45664107"
                           z3="9.93521"
                           zFract="0.4549476"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90351"
                           xFract="-0.05270184"
                           y3="2.04729"
                           yFract="0.4564627"
                           z3="9.77708"
                           zFract="0.45495903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80167"
                           xFract="0.95286045"
                           y3="-0.22112"
                           yFract="-0.0493008"
                           z3="8.45399"
                           zFract="0.38511618"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79313"
                           xFract="0.4529354"
                           y3="4.26532"
                           yFract="0.95099351"
                           z3="8.61265"
                           zFract="0.38512873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06467"
                           xFract="0.13662767"
                           y3="0.62311"
                           yFract="0.13892828"
                           z3="5.35609"
                           zFract="0.24842467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36113"
                           xFract="0.14040751"
                           y3="2.84586"
                           yFract="0.63451145"
                           z3="5.53812"
                           zFract="0.24955412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65119"
                           xFract="0.63673158"
                           y3="0.62262"
                           yFract="0.13881903"
                           z3="5.51342"
                           zFract="0.2483801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94828"
                           xFract="0.64062322"
                           y3="2.84546"
                           yFract="0.63442227"
                           z3="5.69518"
                           zFract="0.24949485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2252"
                           xFract="0.28650797"
                           y3="1.29376"
                           yFract="0.28845605"
                           z3="7.58997"
                           zFract="0.34928241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53758"
                           xFract="0.29488715"
                           y3="3.50281"
                           yFract="0.78098468"
                           z3="7.76716"
                           zFract="0.3501606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81259"
                           xFract="0.78672232"
                           y3="1.29379"
                           yFract="0.28846274"
                           z3="7.74918"
                           zFract="0.3493231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12323"
                           xFract="0.79479955"
                           y3="3.50253"
                           yFract="0.78092225"
                           z3="7.92535"
                           zFract="0.35015874"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48728"
                           xFract="0.4467438"
                           y3="2.04794"
                           yFract="0.45660763"
                           z3="9.93419"
                           zFract="0.45491012"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90174"
                           xFract="-0.05312622"
                           y3="2.04803"
                           yFract="0.45662769"
                           z3="9.77627"
                           zFract="0.45492471"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80038"
                           xFract="0.95256885"
                           y3="-0.22074"
                           yFract="-0.04921607"
                           z3="8.45454"
                           zFract="0.3851452"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79209"
                           xFract="0.45272323"
                           y3="4.26542"
                           yFract="0.9510158"
                           z3="8.61281"
                           zFract="0.38513911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06471"
                           xFract="0.13663429"
                           y3="0.62312"
                           yFract="0.13893051"
                           z3="5.35602"
                           zFract="0.24842124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36096"
                           xFract="0.14036798"
                           y3="2.84592"
                           yFract="0.63452483"
                           z3="5.53799"
                           zFract="0.24954838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65118"
                           xFract="0.63672854"
                           y3="0.62263"
                           yFract="0.13882126"
                           z3="5.51329"
                           zFract="0.24837398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94821"
                           xFract="0.6406008"
                           y3="2.84554"
                           yFract="0.6344401"
                           z3="5.69567"
                           zFract="0.24951802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22515"
                           xFract="0.28652051"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.59005"
                           zFract="0.34928666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53763"
                           xFract="0.29489682"
                           y3="3.50281"
                           yFract="0.78098468"
                           z3="7.76713"
                           zFract="0.35015905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81248"
                           xFract="0.78669217"
                           y3="1.29387"
                           yFract="0.28848058"
                           z3="7.74912"
                           zFract="0.34932046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12291"
                           xFract="0.79470325"
                           y3="3.50284"
                           yFract="0.78099137"
                           z3="7.92527"
                           zFract="0.35015538"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48626"
                           xFract="0.44655216"
                           y3="2.04789"
                           yFract="0.45659648"
                           z3="9.9339"
                           zFract="0.45489947"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.90124"
                           xFract="-0.05324621"
                           y3="2.04824"
                           yFract="0.45667451"
                           z3="9.77604"
                           zFract="0.45491496"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80001"
                           xFract="0.9524851"
                           y3="-0.22063"
                           yFract="-0.04919155"
                           z3="8.45469"
                           zFract="0.38515316"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79179"
                           xFract="0.4526619"
                           y3="4.26545"
                           yFract="0.95102249"
                           z3="8.61286"
                           zFract="0.38514228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06507"
                           xFract="0.13670833"
                           y3="0.62308"
                           yFract="0.13892159"
                           z3="5.35566"
                           zFract="0.24840329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36116"
                           xFract="0.14039109"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.53777"
                           zFract="0.2495372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65134"
                           xFract="0.63670727"
                           y3="0.6231"
                           yFract="0.13892605"
                           z3="5.51342"
                           zFract="0.24837886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94751"
                           xFract="0.6404266"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.69679"
                           zFract="0.24957227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22511"
                           xFract="0.28648168"
                           y3="1.29384"
                           yFract="0.28847389"
                           z3="7.59027"
                           zFract="0.34929668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53692"
                           xFract="0.29474179"
                           y3="3.50297"
                           yFract="0.78102035"
                           z3="7.76719"
                           zFract="0.35016366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81136"
                           xFract="0.78647787"
                           y3="1.29385"
                           yFract="0.28847612"
                           z3="7.74903"
                           zFract="0.34931948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12284"
                           xFract="0.79462086"
                           y3="3.50346"
                           yFract="0.7811296"
                           z3="7.92501"
                           zFract="0.35014228"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48505"
                           xFract="0.44634489"
                           y3="2.04765"
                           yFract="0.45654297"
                           z3="9.93319"
                           zFract="0.45486988"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.89931"
                           xFract="-0.05361378"
                           y3="2.04819"
                           yFract="0.45666337"
                           z3="9.77559"
                           zFract="0.45489939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.79963"
                           xFract="0.95240386"
                           y3="-0.22056"
                           yFract="-0.04917594"
                           z3="8.45468"
                           zFract="0.38515367"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7908"
                           xFract="0.45250716"
                           y3="4.26512"
                           yFract="0.95094892"
                           z3="8.61309"
                           zFract="0.38515653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06537"
                           xFract="0.13677078"
                           y3="0.62304"
                           yFract="0.13891267"
                           z3="5.35536"
                           zFract="0.24838835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36134"
                           xFract="0.14041368"
                           y3="2.84617"
                           yFract="0.63458057"
                           z3="5.53758"
                           zFract="0.24952754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65147"
                           xFract="0.63668798"
                           y3="0.6235"
                           yFract="0.13901523"
                           z3="5.51352"
                           zFract="0.24838254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94694"
                           xFract="0.6402853"
                           y3="2.84617"
                           yFract="0.63458057"
                           z3="5.69771"
                           zFract="0.24961682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22508"
                           xFract="0.28645034"
                           y3="1.29407"
                           yFract="0.28852517"
                           z3="7.59045"
                           zFract="0.34930487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53634"
                           xFract="0.29461522"
                           y3="3.5031"
                           yFract="0.78104934"
                           z3="7.76724"
                           zFract="0.35016747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81044"
                           xFract="0.78630111"
                           y3="1.29384"
                           yFract="0.28847389"
                           z3="7.74895"
                           zFract="0.34931838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12278"
                           xFract="0.79455262"
                           y3="3.50397"
                           yFract="0.78124331"
                           z3="7.9248"
                           zFract="0.3501317"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48406"
                           xFract="0.44617682"
                           y3="2.04744"
                           yFract="0.45649615"
                           z3="9.9326"
                           zFract="0.45484527"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="0.89772"
                           xFract="-0.05391673"
                           y3="2.04815"
                           yFract="0.45665445"
                           z3="9.77522"
                           zFract="0.4548866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7993"
                           xFract="0.95233229"
                           y3="-0.22049"
                           yFract="-0.04916033"
                           z3="8.45467"
                           zFract="0.38515403"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78999"
                           xFract="0.45238055"
                           y3="4.26485"
                           yFract="0.95088872"
                           z3="8.61327"
                           zFract="0.38516781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.10938255</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.08901029</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-30.10259180</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2567</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.4260073E-06</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="1.06537"
                        xFract="0.13677078"
                        y3="0.62304"
                        yFract="0.13891267"
                        z3="5.35536"
                        zFract="0.24838835"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36134"
                        xFract="0.14041368"
                        y3="2.84617"
                        yFract="0.63458057"
                        z3="5.53758"
                        zFract="0.24952754"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65147"
                        xFract="0.63668798"
                        y3="0.6235"
                        yFract="0.13901523"
                        z3="5.51352"
                        zFract="0.24838254"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94694"
                        xFract="0.6402853"
                        y3="2.84617"
                        yFract="0.63458057"
                        z3="5.69771"
                        zFract="0.24961682"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22508"
                        xFract="0.28645034"
                        y3="1.29407"
                        yFract="0.28852517"
                        z3="7.59045"
                        zFract="0.34930487"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53634"
                        xFract="0.29461522"
                        y3="3.5031"
                        yFract="0.78104934"
                        z3="7.76724"
                        zFract="0.35016747"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81044"
                        xFract="0.78630111"
                        y3="1.29384"
                        yFract="0.28847389"
                        z3="7.74895"
                        zFract="0.34931838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12278"
                        xFract="0.79455262"
                        y3="3.50397"
                        yFract="0.78124331"
                        z3="7.9248"
                        zFract="0.3501317"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.48406"
                        xFract="0.44617682"
                        y3="2.04744"
                        yFract="0.45649615"
                        z3="9.9326"
                        zFract="0.45484527"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="0.89772"
                        xFract="-0.05391673"
                        y3="2.04815"
                        yFract="0.45665445"
                        z3="9.77522"
                        zFract="0.4548866"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.7993"
                        xFract="0.95233229"
                        y3="-0.22049"
                        yFract="-0.04916033"
                        z3="8.45467"
                        zFract="0.38515403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.78999"
                        xFract="0.45238055"
                        y3="4.26485"
                        yFract="0.95088872"
                        z3="8.61327"
                        zFract="0.38516781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
