<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</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="1.06090678"
                        xFract="0.13690699"
                        y3="0.61404428"
                        yFract="0.13690699"
                        z3="5.37157563"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34919578"
                        xFract="0.13690699"
                        y3="2.85660428"
                        yFract="0.63690699"
                        z3="5.52985263"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64717078"
                        xFract="0.63690699"
                        y3="0.61404428"
                        yFract="0.13690699"
                        z3="5.52985263"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93545978"
                        xFract="0.63690699"
                        y3="2.85660428"
                        yFract="0.63690699"
                        z3="5.68812963"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21742203"
                        xFract="0.28615198"
                        y3="1.28342597"
                        yFract="0.28615198"
                        z3="7.66055967"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50571103"
                        xFract="0.28615198"
                        y3="3.52598597"
                        yFract="0.78615198"
                        z3="7.81883667"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80368603"
                        xFract="0.78615198"
                        y3="1.28342597"
                        yFract="0.28615198"
                        z3="7.81883667"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09197503"
                        xFract="0.78615198"
                        y3="3.52598597"
                        yFract="0.78615198"
                        z3="7.97711367"
                        zFract="0.35265039"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.16136295"
                        xFract="0.41379993"
                        y3="1.77723261"
                        yFract="0.39625085"
                        z3="10.05755747"
                        zFract="0.46211939"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="ClCu16">
                  <atomArray count="1 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06090677"
                        xFract="0.13690699"
                        y3="0.61404427"
                        yFract="0.13690699"
                        z3="5.37157555"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34919577"
                        xFract="0.13690699"
                        y3="2.85660427"
                        yFract="0.63690699"
                        z3="5.52985255"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64717077"
                        xFract="0.63690699"
                        y3="0.61404427"
                        yFract="0.13690699"
                        z3="5.52985255"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93545977"
                        xFract="0.63690699"
                        y3="2.85660427"
                        yFract="0.63690699"
                        z3="5.68812955"
                        zFract="0.24918081"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21742202"
                        xFract="0.28615198"
                        y3="1.28342596"
                        yFract="0.28615198"
                        z3="7.66055967"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50571102"
                        xFract="0.28615198"
                        y3="3.52598596"
                        yFract="0.78615198"
                        z3="7.81883667"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80368602"
                        xFract="0.78615198"
                        y3="1.28342596"
                        yFract="0.28615198"
                        z3="7.81883667"
                        zFract="0.35265039"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09197502"
                        xFract="0.78615198"
                        y3="3.52598596"
                        yFract="0.78615198"
                        z3="7.97711367"
                        zFract="0.35265039"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.16136293"
                        xFract="0.41379993"
                        y3="1.77723261"
                        yFract="0.39625085"
                        z3="10.05755745"
                        zFract="0.46211939"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="ClCu16">
                  <atomArray count="1 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">183.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3200">-17.1609 -9.9376 -8.7347 -7.2996 -6.4732 -6.1339 -6.1327 -6.1314 -6.0102 -6.0094 -5.9302 -5.9174 -5.8478 -5.8475 -5.5714 -5.5476 -5.5468 -5.4814 -5.4627 -5.4622 -5.2991 -5.2728 -5.2710 -5.0278 -5.0271 -4.9434 -4.5535 -4.5497 -4.5146 -4.4303 -4.4176 -4.4147 -4.3997 -4.3742 -4.3489 -4.3484 -4.3157 -4.3146 -4.2638 -4.2630 -4.2607 -4.1839 -4.1833 -4.0778 -4.0699 -4.0695 -4.0431 -3.9822 -3.9805 -3.8421 -3.8408 -3.8336 -3.7871 -3.7868 -3.6144 -3.6130 -3.6078 -3.5114 -3.5093 -3.4134 -3.3789 -3.3784 -3.2861 -3.2654 -3.2650 -3.1747 -3.1739 -3.1400 -3.1351 -3.1346 -3.0953 -3.0930 -3.0828 -3.0764 -3.0755 -3.0607 -3.0350 -3.0330 -3.0118 -3.0116 -3.0079 -2.9580 -2.9459 -2.9451 -2.8555 -2.8554 -2.8546 -2.1781 -1.4677 -1.4507 -1.4453 -0.9728 -0.5960 -0.5915 -0.4178 -0.0319 -0.0294 0.1503 0.2649 0.2723 0.9338 2.6097 2.7029 2.7118 2.8118 3.0894 3.6037 3.6075 3.8529 4.5411 4.5935 4.7464 4.7506 5.0827 5.8711 6.0356 6.0365 6.8602 7.0203 7.0264 7.0769 7.5334 7.9415 7.9466 8.6421 8.8089 8.8129 9.3571 -17.1578 -9.7810 -8.5907 -7.1898 -6.4043 -6.2260 -6.1059 -6.0981 -6.0523 -5.9707 -5.9337 -5.8924 -5.8067 -5.7887 -5.5431 -5.5112 -5.5043 -5.4716 -5.4047 -5.3882 -5.2575 -5.2512 -5.2340 -5.0248 -5.0202 -4.9384 -4.5937 -4.5819 -4.5379 -4.4821 -4.4204 -4.4069 -4.3952 -4.3848 -4.3714 -4.3007 -4.2927 -4.2874 -4.2519 -4.2480 -4.2300 -4.2133 -4.1677 -4.1516 -4.1445 -4.0785 -4.0584 -4.0289 -4.0212 -3.9647 -3.9412 -3.8364 -3.8135 -3.7497 -3.7142 -3.6430 -3.6370 -3.5018 -3.4831 -3.4497 -3.4304 -3.4028 -3.3813 -3.3254 -3.3176 -3.2882 -3.2648 -3.2491 -3.2092 -3.1816 -3.1758 -3.1586 -3.1530 -3.1262 -3.1001 -3.0961 -3.0787 -3.0777 -3.0534 -3.0271 -3.0138 -3.0108 -2.9787 -2.9497 -2.9343 -2.9179 -2.9097 -2.3492 -1.9281 -1.6687 -1.5143 -1.4619 -0.8766 -0.8170 -0.4680 -0.1390 0.2366 0.6113 0.9232 1.0613 1.5257 2.7443 2.8410 2.9046 3.0840 3.2665 3.8663 3.8686 4.1313 4.5669 4.7068 4.7593 4.9253 5.2524 6.0711 6.3506 6.4230 6.8744 6.8925 6.9425 7.1928 7.7135 7.8640 8.0262 8.2505 8.7511 8.8435 8.9363 -17.1578 -9.7810 -8.5907 -7.1897 -6.4041 -6.2276 -6.1064 -6.0970 -6.0515 -5.9713 -5.9326 -5.8926 -5.8067 -5.7894 -5.5432 -5.5118 -5.5041 -5.4711 -5.4050 -5.3882 -5.2591 -5.2508 -5.2327 -5.0249 -5.0200 -4.9383 -4.5919 -4.5826 -4.5394 -4.4818 -4.4206 -4.4068 -4.3949 -4.3843 -4.3710 -4.3008 -4.2926 -4.2873 -4.2516 -4.2484 -4.2300 -4.2133 -4.1677 -4.1519 -4.1448 -4.0778 -4.0589 -4.0290 -4.0213 -3.9644 -3.9412 -3.8362 -3.8137 -3.7492 -3.7148 -3.6412 -3.6383 -3.5011 -3.4835 -3.4496 -3.4307 -3.4027 -3.3807 -3.3253 -3.3177 -3.2889 -3.2649 -3.2498 -3.2088 -3.1817 -3.1757 -3.1588 -3.1532 -3.1256 -3.0995 -3.0960 -3.0785 -3.0778 -3.0534 -3.0270 -3.0139 -3.0107 -2.9790 -2.9500 -2.9342 -2.9181 -2.9101 -2.3516 -1.9275 -1.6659 -1.5126 -1.4612 -0.8771 -0.8183 -0.4699 -0.1385 0.2381 0.6100 0.9220 1.0585 1.5284 2.7443 2.8442 2.9073 3.0810 3.2642 3.8650 3.8705 4.1312 4.5683 4.7071 4.7575 4.9289 5.2486 6.0712 6.3519 6.4225 6.8735 6.8905 6.9426 7.1936 7.7118 7.8645 8.0281 8.2516 8.7519 8.8436 8.9360 -17.1507 -9.3203 -8.1751 -6.9281 -6.7531 -6.3651 -6.1098 -6.0145 -5.9568 -5.8880 -5.8647 -5.7690 -5.6904 -5.6557 -5.4840 -5.4144 -5.3896 -5.3677 -5.3005 -5.2910 -5.1957 -5.1227 -5.1074 -4.9779 -4.9707 -4.9058 -4.6922 -4.6833 -4.6532 -4.5802 -4.5385 -4.5136 -4.4234 -4.4207 -4.3758 -4.3510 -4.3061 -4.3036 -4.2700 -4.2550 -4.2380 -4.2316 -4.1961 -4.1815 -4.1611 -4.1448 -4.1136 -4.0962 -4.0760 -3.9928 -3.9640 -3.8982 -3.8437 -3.8091 -3.8017 -3.7736 -3.7023 -3.6989 -3.6652 -3.6570 -3.6091 -3.5873 -3.5489 -3.4940 -3.4731 -3.4636 -3.4183 -3.3686 -3.3352 -3.3276 -3.3185 -3.3011 -3.2760 -3.2598 -3.2504 -3.2405 -3.1787 -3.1783 -3.1178 -3.0992 -3.0898 -3.0722 -3.0587 -3.0288 -2.9942 -2.9788 -2.9188 -2.8750 -2.5551 -1.6061 -1.5796 -1.3211 -1.1781 -0.9095 -0.6995 0.1680 0.5751 0.8083 1.4406 2.1032 2.1536 3.1471 3.4012 3.4301 3.4992 3.8739 4.2529 4.3879 4.7798 5.0852 5.1576 5.3693 5.5068 5.8700 6.2451 6.5520 6.6156 6.7565 7.2495 7.3082 7.5738 7.7076 7.9338 8.1075 8.2028 8.3923 8.4256 8.5007 -17.1507 -9.3203 -8.1750 -6.9274 -6.7546 -6.3649 -6.1106 -6.0127 -5.9562 -5.8873 -5.8651 -5.7694 -5.6906 -5.6565 -5.4845 -5.4148 -5.3896 -5.3680 -5.3010 -5.2916 -5.1956 -5.1226 -5.1068 -4.9775 -4.9708 -4.9058 -4.6915 -4.6828 -4.6526 -4.5813 -4.5399 -4.5133 -4.4228 -4.4198 -4.3750 -4.3512 -4.3066 -4.3029 -4.2699 -4.2546 -4.2384 -4.2321 -4.1965 -4.1823 -4.1611 -4.1447 -4.1136 -4.0951 -4.0760 -3.9930 -3.9636 -3.8984 -3.8434 -3.8093 -3.8026 -3.7732 -3.7007 -3.6985 -3.6650 -3.6580 -3.6097 -3.5865 -3.5485 -3.4940 -3.4728 -3.4642 -3.4178 -3.3690 -3.3348 -3.3272 -3.3189 -3.3013 -3.2758 -3.2600 -3.2511 -3.2406 -3.1789 -3.1786 -3.1177 -3.0998 -3.0892 -3.0715 -3.0587 -3.0285 -2.9948 -2.9793 -2.9197 -2.8748 -2.5533 -1.6060 -1.5789 -1.3213 -1.1780 -0.9101 -0.7008 0.1684 0.5759 0.8088 1.4391 2.1025 2.1504 3.1471 3.4046 3.4319 3.4991 3.8736 4.2505 4.3897 4.7821 5.0851 5.1574 5.3678 5.5094 5.8714 6.2385 6.5531 6.6158 6.7565 7.2496 7.3068 7.5715 7.7085 7.9343 8.1101 8.2027 8.3930 8.4263 8.5010 -17.1450 -8.5888 -7.6746 -7.5510 -6.8943 -6.4974 -6.0985 -5.9442 -5.8136 -5.7480 -5.6989 -5.5958 -5.5337 -5.5261 -5.4186 -5.3576 -5.3545 -5.2699 -5.1832 -5.1748 -5.0913 -5.0098 -4.9848 -4.9133 -4.8686 -4.8593 -4.8121 -4.7801 -4.7613 -4.6940 -4.6694 -4.6433 -4.5682 -4.5579 -4.5034 -4.4668 -4.4463 -4.3638 -4.3248 -4.2667 -4.2444 -4.2174 -4.2117 -4.1575 -4.1265 -4.1198 -4.1134 -4.1070 -4.0705 -4.0466 -4.0375 -3.9839 -3.9546 -3.9542 -3.9372 -3.8827 -3.8344 -3.8209 -3.7929 -3.7594 -3.7286 -3.7211 -3.6409 -3.6203 -3.5890 -3.5727 -3.5659 -3.5235 -3.4988 -3.4888 -3.4826 -3.4583 -3.4183 -3.4060 -3.3649 -3.3246 -3.2986 -3.2557 -3.2443 -3.1867 -3.0946 -3.0742 -3.0538 -3.0482 -2.9976 -2.9857 -2.9199 -2.8907 -2.3618 -1.9018 -1.5924 -1.5435 -0.9167 -0.8990 -0.4306 0.2116 0.6906 0.7177 1.5797 2.4170 2.9526 3.2182 3.8081 4.1499 4.3652 4.4371 4.6944 5.1202 5.2752 5.3409 5.7927 5.9238 5.9344 6.1325 6.3267 6.3510 6.7164 7.1065 7.1147 7.2917 7.3183 7.4603 7.5511 7.8561 8.0620 8.2446 8.2833 8.4144 -17.1450 -8.5889 -7.6746 -7.5510 -6.8940 -6.4983 -6.0984 -5.9415 -5.8140 -5.7482 -5.6995 -5.5964 -5.5347 -5.5266 -5.4193 -5.3580 -5.3545 -5.2700 -5.1837 -5.1755 -5.0909 -5.0098 -4.9855 -4.9124 -4.8683 -4.8593 -4.8118 -4.7799 -4.7603 -4.6943 -4.6689 -4.6430 -4.5686 -4.5583 -4.5031 -4.4666 -4.4462 -4.3636 -4.3246 -4.2664 -4.2445 -4.2159 -4.2122 -4.1589 -4.1268 -4.1202 -4.1135 -4.1069 -4.0689 -4.0470 -4.0374 -3.9842 -3.9542 -3.9523 -3.9368 -3.8840 -3.8346 -3.8203 -3.7935 -3.7587 -3.7297 -3.7204 -3.6413 -3.6205 -3.5888 -3.5716 -3.5662 -3.5237 -3.4988 -3.4893 -3.4824 -3.4580 -3.4177 -3.4061 -3.3650 -3.3245 -3.2987 -3.2560 -3.2453 -3.1866 -3.0940 -3.0735 -3.0535 -3.0476 -2.9987 -2.9863 -2.9208 -2.8904 -2.3620 -1.9015 -1.5921 -1.5439 -0.9170 -0.8994 -0.4306 0.2117 0.6911 0.7180 1.5786 2.4169 2.9522 3.2158 3.8080 4.1490 4.3667 4.4384 4.6960 5.1193 5.2743 5.3408 5.7925 5.9245 5.9344 6.1347 6.3260 6.3531 6.7163 7.1077 7.1146 7.2938 7.3185 7.4618 7.5500 7.8551 8.0618 8.2437 8.2815 8.4151 -17.1578 -9.7810 -8.5907 -7.1897 -6.4042 -6.2251 -6.1064 -6.0983 -6.0526 -5.9708 -5.9342 -5.8922 -5.8065 -5.7886 -5.5429 -5.5109 -5.5045 -5.4715 -5.4047 -5.3882 -5.2576 -5.2509 -5.2341 -5.0247 -5.0204 -4.9384 -4.5933 -4.5820 -4.5376 -4.4827 -4.4204 -4.4068 -4.3955 -4.3842 -4.3728 -4.3005 -4.2922 -4.2875 -4.2519 -4.2483 -4.2298 -4.2133 -4.1678 -4.1514 -4.1445 -4.0788 -4.0579 -4.0293 -4.0210 -3.9649 -3.9411 -3.8361 -3.8139 -3.7495 -3.7142 -3.6444 -3.6361 -3.5016 -3.4831 -3.4498 -3.4307 -3.4025 -3.3812 -3.3254 -3.3178 -3.2881 -3.2649 -3.2489 -3.2090 -3.1813 -3.1757 -3.1585 -3.1532 -3.1268 -3.1008 -3.0960 -3.0789 -3.0778 -3.0532 -3.0271 -3.0136 -3.0108 -2.9784 -2.9493 -2.9341 -2.9178 -2.9096 -2.3473 -1.9289 -1.6708 -1.5156 -1.4633 -0.8753 -0.8150 -0.4681 -0.1387 0.2374 0.6122 0.9269 1.0622 1.5214 2.7430 2.8372 2.9018 3.0886 3.2698 3.8652 3.8690 4.1311 4.5470 4.7401 4.7564 4.9067 5.2653 6.0671 6.3509 6.4221 6.8323 6.8946 6.9722 7.2036 7.7154 7.8668 8.0285 8.2623 8.7263 8.8317 8.9255 -17.1527 -9.4721 -8.3105 -6.9945 -6.4243 -6.3437 -6.2269 -6.0971 -6.0532 -5.9142 -5.8733 -5.8037 -5.7055 -5.6812 -5.4889 -5.4613 -5.4277 -5.3968 -5.3382 -5.2736 -5.2040 -5.1742 -5.1599 -5.0018 -4.9882 -4.9184 -4.7038 -4.6083 -4.5850 -4.5705 -4.5253 -4.4798 -4.4001 -4.3470 -4.3411 -4.3260 -4.3123 -4.2924 -4.2641 -4.2528 -4.2319 -4.2225 -4.2098 -4.1832 -4.1706 -4.1617 -4.1131 -4.0805 -4.0403 -4.0078 -3.9684 -3.9273 -3.7982 -3.7948 -3.7671 -3.7016 -3.6854 -3.6338 -3.6229 -3.5978 -3.5523 -3.5079 -3.4711 -3.4611 -3.4325 -3.4225 -3.3809 -3.3611 -3.3437 -3.2897 -3.2777 -3.2411 -3.2395 -3.2171 -3.2011 -3.1798 -3.1378 -3.1184 -3.1108 -3.1029 -3.0895 -3.0665 -3.0164 -3.0077 -2.9652 -2.9603 -2.8072 -2.5535 -2.5150 -2.1287 -1.9831 -1.3822 -0.6475 -0.5080 -0.4174 -0.0108 0.3451 0.8366 1.1842 1.6299 2.0475 2.9919 3.0539 3.4375 3.6505 3.7522 3.9688 4.3291 4.6039 4.8905 4.9926 5.1751 5.2542 5.6566 6.2020 6.5060 6.6633 6.8178 7.0570 7.3176 7.3725 7.4722 7.7547 7.9942 8.2765 8.4036 8.5229 8.6706 -17.1527 -9.4722 -8.3104 -6.9944 -6.4248 -6.3440 -6.2269 -6.0970 -6.0531 -5.9141 -5.8720 -5.8041 -5.7060 -5.6816 -5.4886 -5.4621 -5.4283 -5.3965 -5.3382 -5.2738 -5.2049 -5.1747 -5.1583 -5.0016 -4.9884 -4.9182 -4.7021 -4.6089 -4.5848 -4.5717 -4.5259 -4.4798 -4.4014 -4.3455 -4.3392 -4.3261 -4.3122 -4.2921 -4.2639 -4.2527 -4.2325 -4.2221 -4.2105 -4.1839 -4.1710 -4.1610 -4.1126 -4.0810 -4.0398 -4.0080 -3.9684 -3.9273 -3.7979 -3.7949 -3.7683 -3.7002 -3.6851 -3.6340 -3.6228 -3.5977 -3.5525 -3.5082 -3.4719 -3.4612 -3.4331 -3.4214 -3.3809 -3.3613 -3.3437 -3.2893 -3.2772 -3.2406 -3.2393 -3.2175 -3.2011 -3.1803 -3.1378 -3.1177 -3.1107 -3.1027 -3.0890 -3.0668 -3.0170 -3.0081 -2.9658 -2.9609 -2.8074 -2.5542 -2.5148 -2.1283 -1.9824 -1.3813 -0.6486 -0.5050 -0.4171 -0.0112 0.3450 0.8337 1.1794 1.6313 2.0470 2.9944 3.0584 3.4372 3.6503 3.7493 3.9698 4.3311 4.6035 4.8903 4.9941 5.1705 5.2572 5.6585 6.1974 6.5065 6.6641 6.8167 7.0568 7.3170 7.3732 7.4705 7.7540 7.9912 8.2768 8.4064 8.5280 8.6713 -17.1463 -8.8740 -7.7868 -7.1166 -6.7276 -6.4626 -6.3931 -6.1002 -5.9373 -5.8191 -5.7302 -5.5952 -5.5447 -5.5067 -5.4300 -5.3809 -5.2964 -5.2637 -5.2527 -5.1855 -5.0979 -5.0277 -5.0070 -4.9234 -4.8924 -4.8659 -4.8414 -4.7840 -4.7009 -4.6858 -4.6460 -4.6066 -4.5411 -4.5120 -4.4839 -4.4527 -4.3931 -4.3642 -4.3178 -4.2834 -4.2516 -4.2325 -4.2022 -4.1946 -4.1528 -4.1311 -4.1091 -4.0834 -4.0586 -4.0105 -4.0000 -3.9501 -3.9221 -3.9075 -3.8651 -3.8475 -3.8314 -3.8086 -3.7778 -3.7574 -3.7269 -3.6964 -3.6440 -3.5825 -3.5536 -3.5403 -3.5064 -3.4908 -3.4666 -3.4425 -3.4175 -3.3805 -3.3480 -3.3006 -3.2858 -3.2600 -3.2164 -3.1853 -3.1393 -3.1223 -3.1082 -3.0983 -3.0683 -3.0458 -3.0313 -3.0099 -2.9587 -2.8075 -2.5444 -2.4109 -2.0297 -1.4406 -0.8504 -0.4834 -0.2065 0.5117 0.7989 1.1114 1.6584 1.9736 2.2174 3.2647 3.4856 3.5924 3.9084 4.3926 4.6696 4.9634 5.2255 5.3722 5.5589 5.8113 5.9065 5.9985 6.2603 6.3495 6.6733 6.9568 7.0755 7.1694 7.3712 7.6151 7.6853 7.9049 7.9873 8.1799 8.3068 8.5133 -17.1463 -8.8741 -7.7867 -7.1168 -6.7278 -6.4630 -6.3928 -6.0994 -5.9366 -5.8193 -5.7302 -5.5958 -5.5449 -5.5071 -5.4301 -5.3819 -5.2971 -5.2639 -5.2530 -5.1861 -5.0974 -5.0278 -5.0067 -4.9227 -4.8926 -4.8652 -4.8412 -4.7831 -4.7011 -4.6858 -4.6464 -4.6069 -4.5417 -4.5116 -4.4842 -4.4526 -4.3921 -4.3635 -4.3171 -4.2837 -4.2503 -4.2332 -4.2025 -4.1946 -4.1522 -4.1306 -4.1092 -4.0840 -4.0589 -4.0106 -4.0004 -3.9507 -3.9215 -3.9078 -3.8649 -3.8476 -3.8312 -3.8088 -3.7778 -3.7573 -3.7263 -3.6951 -3.6437 -3.5831 -3.5541 -3.5405 -3.5063 -3.4909 -3.4668 -3.4421 -3.4169 -3.3800 -3.3480 -3.3009 -3.2859 -3.2608 -3.2165 -3.1851 -3.1389 -3.1220 -3.1075 -3.0984 -3.0684 -3.0459 -3.0320 -3.0102 -2.9594 -2.8073 -2.5443 -2.4106 -2.0301 -1.4410 -0.8500 -0.4826 -0.2063 0.5105 0.8005 1.1107 1.6585 1.9721 2.2120 3.2658 3.4886 3.5937 3.9083 4.3924 4.6712 4.9653 5.2259 5.3714 5.5584 5.8116 5.9058 5.9997 6.2623 6.3493 6.6723 6.9573 7.0742 7.1679 7.3715 7.6115 7.6853 7.9017 7.9879 8.1794 8.3069 8.5134 -17.1435 -8.0516 -8.0305 -7.1845 -7.0644 -6.5153 -6.3662 -6.0558 -6.0068 -5.6839 -5.5784 -5.4907 -5.4335 -5.3977 -5.3626 -5.3288 -5.2882 -5.2449 -5.0928 -5.0703 -5.0613 -5.0102 -4.9994 -4.9824 -4.9109 -4.8449 -4.8284 -4.7788 -4.7473 -4.7412 -4.7205 -4.7184 -4.5720 -4.5557 -4.5035 -4.4736 -4.4659 -4.4303 -4.3981 -4.3329 -4.3084 -4.2939 -4.2868 -4.2558 -4.1987 -4.1867 -4.1461 -4.1115 -4.1069 -4.0702 -4.0525 -4.0355 -4.0104 -3.9381 -3.9194 -3.8436 -3.8193 -3.7982 -3.7910 -3.7536 -3.7159 -3.6971 -3.6704 -3.6281 -3.5868 -3.5766 -3.5487 -3.5415 -3.5192 -3.4838 -3.4430 -3.4291 -3.3975 -3.3721 -3.3333 -3.3218 -3.3152 -3.2662 -3.2193 -3.1896 -3.1250 -3.1220 -3.0940 -3.0730 -3.0328 -3.0179 -2.9720 -2.8470 -2.4914 -2.1997 -2.1249 -1.7833 -0.6538 -0.2746 -0.1246 0.1714 0.7165 1.5862 1.9819 2.0883 2.7203 3.5790 3.7401 4.1295 4.2528 4.3797 4.5721 4.6413 4.8662 5.1295 5.4202 5.9593 6.2452 6.3093 6.5293 6.6025 6.7606 6.8358 7.0179 7.1269 7.1882 7.7832 7.9987 8.1334 8.3224 8.4147 8.5488 8.6895 -17.1434 -8.0519 -8.0305 -7.1835 -7.0653 -6.5159 -6.3659 -6.0557 -6.0056 -5.6841 -5.5794 -5.4913 -5.4341 -5.3974 -5.3633 -5.3303 -5.2874 -5.2448 -5.0931 -5.0710 -5.0610 -5.0113 -4.9988 -4.9819 -4.9095 -4.8448 -4.8285 -4.7791 -4.7468 -4.7412 -4.7194 -4.7186 -4.5732 -4.5557 -4.5035 -4.4731 -4.4656 -4.4306 -4.3976 -4.3327 -4.3076 -4.2939 -4.2867 -4.2559 -4.1985 -4.1861 -4.1469 -4.1115 -4.1072 -4.0703 -4.0523 -4.0358 -4.0099 -3.9386 -3.9178 -3.8438 -3.8193 -3.7982 -3.7906 -3.7543 -3.7165 -3.6971 -3.6708 -3.6278 -3.5863 -3.5762 -3.5490 -3.5413 -3.5190 -3.4839 -3.4426 -3.4287 -3.3976 -3.3720 -3.3336 -3.3218 -3.3153 -3.2671 -3.2195 -3.1894 -3.1246 -3.1216 -3.0933 -3.0729 -3.0334 -3.0185 -2.9727 -2.8463 -2.4915 -2.2006 -2.1249 -1.7833 -0.6537 -0.2747 -0.1231 0.1706 0.7154 1.5856 1.9832 2.0893 2.7168 3.5770 3.7405 4.1297 4.2538 4.3814 4.5717 4.6416 4.8651 5.1312 5.4210 5.9592 6.2452 6.3090 6.5291 6.6028 6.7626 6.8350 7.0204 7.1313 7.1851 7.7834 7.9975 8.1352 8.3208 8.4133 8.5461 8.6903 -17.1463 -8.8741 -7.7868 -7.1166 -6.7274 -6.4634 -6.3934 -6.0995 -5.9370 -5.8189 -5.7294 -5.5951 -5.5454 -5.5066 -5.4301 -5.3824 -5.2976 -5.2639 -5.2529 -5.1850 -5.0975 -5.0286 -5.0074 -4.9224 -4.8928 -4.8660 -4.8395 -4.7835 -4.7020 -4.6858 -4.6460 -4.6068 -4.5423 -4.5129 -4.4848 -4.4525 -4.3915 -4.3627 -4.3157 -4.2836 -4.2472 -4.2330 -4.2024 -4.1948 -4.1513 -4.1307 -4.1092 -4.0855 -4.0609 -4.0108 -3.9998 -3.9504 -3.9212 -3.9078 -3.8649 -3.8477 -3.8307 -3.8093 -3.7782 -3.7565 -3.7264 -3.6956 -3.6438 -3.5828 -3.5544 -3.5413 -3.5068 -3.4911 -3.4678 -3.4418 -3.4162 -3.3802 -3.3479 -3.3008 -3.2851 -3.2603 -3.2165 -3.1853 -3.1384 -3.1224 -3.1077 -3.0987 -3.0689 -3.0462 -3.0316 -3.0098 -2.9590 -2.8079 -2.5454 -2.4109 -2.0283 -1.4405 -0.8504 -0.4830 -0.2056 0.5099 0.7990 1.1116 1.6584 1.9714 2.2073 3.2683 3.4933 3.5979 3.9039 4.3886 4.6724 4.9659 5.2250 5.4189 5.5287 5.8006 5.8938 6.0131 6.2517 6.3550 6.6434 6.9565 7.0701 7.1832 7.4080 7.5896 7.6714 7.9555 8.0219 8.1270 8.3036 8.5446 -17.1463 -8.8741 -7.7867 -7.1168 -6.7279 -6.4632 -6.3931 -6.0992 -5.9362 -5.8193 -5.7301 -5.5956 -5.5454 -5.5067 -5.4303 -5.3824 -5.2977 -5.2639 -5.2533 -5.1856 -5.0976 -5.0281 -5.0072 -4.9223 -4.8926 -4.8652 -4.8404 -4.7830 -4.7015 -4.6860 -4.6463 -4.6069 -4.5423 -4.5121 -4.4850 -4.4520 -4.3915 -4.3624 -4.3161 -4.2838 -4.2479 -4.2332 -4.2029 -4.1942 -4.1514 -4.1308 -4.1089 -4.0855 -4.0599 -4.0105 -4.0000 -3.9507 -3.9213 -3.9076 -3.8650 -3.8473 -3.8310 -3.8091 -3.7782 -3.7569 -3.7260 -3.6956 -3.6437 -3.5829 -3.5546 -3.5411 -3.5066 -3.4911 -3.4674 -3.4416 -3.4163 -3.3801 -3.3479 -3.3010 -3.2857 -3.2608 -3.2165 -3.1851 -3.1385 -3.1220 -3.1072 -3.0987 -3.0688 -3.0460 -3.0321 -3.0103 -2.9595 -2.8073 -2.5446 -2.4109 -2.0294 -1.4406 -0.8501 -0.4828 -0.2058 0.5096 0.8006 1.1097 1.6580 1.9716 2.2080 3.2681 3.4924 3.5977 3.9036 4.3894 4.6725 4.9665 5.2237 5.4194 5.5286 5.8001 5.8927 6.0144 6.2536 6.3546 6.6478 6.9555 7.0697 7.1823 7.4060 7.5893 7.6705 7.9566 8.0243 8.1267 8.3037 8.5434 -17.1527 -9.4722 -8.3105 -6.9944 -6.4252 -6.3445 -6.2269 -6.0969 -6.0525 -5.9139 -5.8719 -5.8035 -5.7068 -5.6813 -5.4888 -5.4625 -5.4290 -5.3962 -5.3382 -5.2739 -5.2051 -5.1747 -5.1585 -5.0014 -4.9882 -4.9182 -4.7014 -4.6096 -4.5845 -4.5726 -4.5260 -4.4796 -4.4026 -4.3437 -4.3372 -4.3253 -4.3125 -4.2916 -4.2633 -4.2525 -4.2328 -4.2219 -4.2115 -4.1839 -4.1715 -4.1609 -4.1126 -4.0810 -4.0399 -4.0082 -3.9683 -3.9274 -3.7981 -3.7945 -3.7687 -3.6983 -3.6857 -3.6341 -3.6228 -3.5980 -3.5525 -3.5086 -3.4721 -3.4618 -3.4332 -3.4208 -3.3809 -3.3609 -3.3442 -3.2895 -3.2770 -3.2402 -3.2391 -3.2173 -3.2013 -3.1804 -3.1380 -3.1166 -3.1108 -3.1028 -3.0884 -3.0671 -3.0172 -3.0089 -2.9663 -2.9607 -2.8083 -2.5544 -2.5149 -2.1273 -1.9817 -1.3815 -0.6484 -0.5027 -0.4160 -0.0134 0.3417 0.8320 1.1745 1.6323 2.0486 2.9986 3.0656 3.4326 3.6483 3.7472 3.9704 4.3310 4.6081 4.9100 4.9913 5.1596 5.2455 5.6530 6.1999 6.5097 6.6644 6.8172 7.0835 7.3244 7.3679 7.4458 7.7363 7.9853 8.2783 8.4975 8.5515 8.6493 -17.1507 -9.3203 -8.1750 -6.9278 -6.7527 -6.3655 -6.1100 -6.0146 -5.9569 -5.8881 -5.8646 -5.7685 -5.6904 -5.6556 -5.4833 -5.4137 -5.3895 -5.3675 -5.3006 -5.2912 -5.1952 -5.1226 -5.1072 -4.9779 -4.9713 -4.9059 -4.6925 -4.6831 -4.6544 -4.5793 -4.5376 -4.5142 -4.4244 -4.4227 -4.3770 -4.3506 -4.3056 -4.3043 -4.2705 -4.2554 -4.2368 -4.2308 -4.1954 -4.1809 -4.1604 -4.1447 -4.1140 -4.0966 -4.0764 -3.9924 -3.9651 -3.8980 -3.8438 -3.8090 -3.8015 -3.7746 -3.7022 -3.6995 -3.6648 -3.6570 -3.6089 -3.5869 -3.5499 -3.4936 -3.4726 -3.4635 -3.4184 -3.3691 -3.3350 -3.3278 -3.3182 -3.3008 -3.2763 -3.2601 -3.2501 -3.2402 -3.1787 -3.1782 -3.1180 -3.0995 -3.0905 -3.0725 -3.0594 -3.0292 -2.9935 -2.9782 -2.9186 -2.8752 -2.5548 -1.6063 -1.5798 -1.3208 -1.1771 -0.9085 -0.6991 0.1684 0.5754 0.8085 1.4405 2.1061 2.1549 3.1420 3.3984 3.4298 3.5035 3.8802 4.2518 4.3733 4.7915 4.9928 5.3071 5.3663 5.4398 5.8649 6.2983 6.5532 6.6163 6.7120 7.2188 7.3092 7.5908 7.7265 7.8691 8.1574 8.2000 8.4089 8.4173 8.5144 -17.1463 -8.8740 -7.7868 -7.1161 -6.7279 -6.4628 -6.3935 -6.0999 -5.9370 -5.8188 -5.7299 -5.5949 -5.5444 -5.5068 -5.4300 -5.3810 -5.2958 -5.2637 -5.2527 -5.1852 -5.0977 -5.0276 -5.0072 -4.9235 -4.8928 -4.8665 -4.8406 -4.7849 -4.7014 -4.6857 -4.6458 -4.6066 -4.5410 -4.5132 -4.4848 -4.4528 -4.3934 -4.3645 -4.3178 -4.2831 -4.2506 -4.2322 -4.2019 -4.1941 -4.1525 -4.1314 -4.1091 -4.0843 -4.0591 -4.0105 -4.0000 -3.9503 -3.9219 -3.9077 -3.8650 -3.8479 -3.8312 -3.8084 -3.7778 -3.7575 -3.7271 -3.6967 -3.6441 -3.5826 -3.5537 -3.5404 -3.5060 -3.4911 -3.4669 -3.4418 -3.4177 -3.3808 -3.3479 -3.3004 -3.2857 -3.2598 -3.2163 -3.1854 -3.1394 -3.1227 -3.1082 -3.0988 -3.0688 -3.0463 -3.0304 -3.0094 -2.9587 -2.8074 -2.5441 -2.4106 -2.0290 -1.4396 -0.8504 -0.4836 -0.2065 0.5119 0.7994 1.1113 1.6583 1.9741 2.2173 3.2660 3.4862 3.5859 3.9187 4.3900 4.6625 4.9615 5.2081 5.4279 5.5152 5.7894 5.9147 6.0454 6.2480 6.3775 6.6365 6.9416 7.0464 7.1715 7.3908 7.5929 7.7313 7.8065 8.0578 8.2083 8.4198 8.5875 -17.1463 -8.8740 -7.7867 -7.1162 -6.7276 -6.4635 -6.3935 -6.0994 -5.9371 -5.8187 -5.7293 -5.5952 -5.5445 -5.5071 -5.4298 -5.3821 -5.2964 -5.2638 -5.2526 -5.1852 -5.0973 -5.0284 -5.0069 -4.9230 -4.8931 -4.8666 -4.8396 -4.7845 -4.7021 -4.6855 -4.6459 -4.6068 -4.5416 -4.5136 -4.4848 -4.4531 -4.3925 -4.3638 -4.3167 -4.2831 -4.2488 -4.2325 -4.2016 -4.1946 -4.1518 -4.1308 -4.1093 -4.0852 -4.0605 -4.0112 -4.0002 -3.9504 -3.9212 -3.9082 -3.8648 -3.8482 -3.8308 -3.8089 -3.7780 -3.7570 -3.7268 -3.6953 -3.6440 -3.5830 -3.5540 -3.5407 -3.5063 -3.4912 -3.4675 -3.4417 -3.4170 -3.3803 -3.3480 -3.3005 -3.2851 -3.2600 -3.2164 -3.1853 -3.1391 -3.1228 -3.1082 -3.0988 -3.0690 -3.0467 -3.0306 -3.0093 -2.9588 -2.8078 -2.5449 -2.4102 -2.0282 -1.4398 -0.8503 -0.4830 -0.2062 0.5110 0.7994 1.1124 1.6590 1.9724 2.2109 3.2676 3.4901 3.5873 3.9189 4.3892 4.6638 4.9625 5.2103 5.4267 5.5149 5.7901 5.9139 6.0461 6.2474 6.3784 6.6311 6.9434 7.0471 7.1699 7.3915 7.5921 7.7286 7.8057 8.0559 8.2066 8.4210 8.5898 -17.1428 -8.1684 -7.3249 -7.2726 -7.2068 -6.7051 -6.4856 -6.2317 -5.9348 -5.8098 -5.5346 -5.4166 -5.3898 -5.3388 -5.3030 -5.2756 -5.1778 -5.1624 -5.1506 -5.1207 -5.0300 -4.9771 -4.9643 -4.9466 -4.9125 -4.8883 -4.8661 -4.8264 -4.8064 -4.7568 -4.7422 -4.7091 -4.5738 -4.5497 -4.5433 -4.5044 -4.4878 -4.4714 -4.3868 -4.3752 -4.3551 -4.3392 -4.3299 -4.3177 -4.3145 -4.2324 -4.1481 -4.1378 -4.0893 -4.0496 -4.0413 -4.0398 -3.9989 -3.9367 -3.9076 -3.8536 -3.8221 -3.8043 -3.7781 -3.7427 -3.7303 -3.6620 -3.6486 -3.6036 -3.5844 -3.5612 -3.5469 -3.5275 -3.4772 -3.4223 -3.4081 -3.3788 -3.3266 -3.3131 -3.2791 -3.2727 -3.2572 -3.1953 -3.1896 -3.1666 -3.1608 -3.1253 -3.1122 -3.0939 -3.0553 -3.0519 -3.0186 -2.9770 -2.8294 -2.6235 -2.1025 -1.6546 -1.3148 -0.1190 0.5513 0.9555 1.3433 1.5810 1.9485 2.3643 2.6639 2.9929 3.4086 3.5810 3.9480 4.2440 4.4964 4.6533 4.8661 5.1104 5.4153 5.4671 5.7984 6.2159 6.4347 6.5532 6.7324 7.0032 7.2876 7.4096 7.6423 7.8217 7.9746 8.0941 8.3271 8.7458 8.8394 8.9463 -17.1428 -8.1685 -7.3246 -7.2726 -7.2069 -6.7055 -6.4849 -6.2322 -5.9337 -5.8100 -5.5353 -5.4162 -5.3899 -5.3393 -5.3031 -5.2767 -5.1783 -5.1624 -5.1509 -5.1205 -5.0295 -4.9773 -4.9637 -4.9468 -4.9117 -4.8876 -4.8659 -4.8266 -4.8067 -4.7567 -4.7428 -4.7092 -4.5738 -4.5502 -4.5428 -4.5039 -4.4871 -4.4711 -4.3875 -4.3753 -4.3554 -4.3394 -4.3293 -4.3174 -4.3142 -4.2320 -4.1480 -4.1377 -4.0897 -4.0497 -4.0421 -4.0396 -3.9988 -3.9365 -3.9073 -3.8530 -3.8215 -3.8044 -3.7787 -3.7436 -3.7300 -3.6623 -3.6482 -3.6033 -3.5848 -3.5612 -3.5464 -3.5277 -3.4773 -3.4217 -3.4081 -3.3794 -3.3267 -3.3132 -3.2789 -3.2727 -3.2571 -3.1948 -3.1898 -3.1664 -3.1608 -3.1257 -3.1123 -3.0943 -3.0548 -3.0521 -3.0187 -2.9768 -2.8295 -2.6239 -2.1022 -1.6551 -1.3143 -0.1186 0.5504 0.9567 1.3447 1.5792 1.9495 2.3609 2.6624 2.9928 3.4072 3.5822 3.9516 4.2439 4.4958 4.6598 4.8650 5.1065 5.4154 5.4671 5.7982 6.2165 6.4350 6.5518 6.7349 7.0053 7.2866 7.4093 7.6419 7.8183 7.9731 8.0937 8.3252 8.7453 8.8386 8.9463 -17.1428 -8.1686 -7.3248 -7.2725 -7.2068 -6.7055 -6.4848 -6.2323 -5.9342 -5.8096 -5.5359 -5.4162 -5.3896 -5.3401 -5.3029 -5.2770 -5.1787 -5.1626 -5.1517 -5.1203 -5.0291 -4.9778 -4.9633 -4.9462 -4.9113 -4.8876 -4.8658 -4.8265 -4.8069 -4.7570 -4.7429 -4.7091 -4.5736 -4.5502 -4.5434 -4.5036 -4.4867 -4.4699 -4.3879 -4.3754 -4.3555 -4.3393 -4.3288 -4.3171 -4.3136 -4.2314 -4.1473 -4.1377 -4.0901 -4.0498 -4.0433 -4.0393 -3.9989 -3.9358 -3.9076 -3.8523 -3.8215 -3.8045 -3.7792 -3.7447 -3.7296 -3.6624 -3.6482 -3.6035 -3.5850 -3.5612 -3.5457 -3.5275 -3.4773 -3.4216 -3.4080 -3.3800 -3.3265 -3.3134 -3.2788 -3.2728 -3.2571 -3.1944 -3.1898 -3.1662 -3.1605 -3.1263 -3.1126 -3.0941 -3.0552 -3.0521 -3.0189 -2.9768 -2.8293 -2.6240 -2.1033 -1.6546 -1.3143 -0.1189 0.5507 0.9566 1.3461 1.5776 1.9479 2.3617 2.6596 2.9918 3.4072 3.5826 3.9571 4.2524 4.4860 4.6611 4.8622 5.0988 5.3936 5.5056 5.7902 6.2835 6.4483 6.5055 6.6856 6.9925 7.1866 7.5766 7.6596 7.7560 8.0034 8.0236 8.5815 8.6038 8.7064 9.0744 -17.1450 -8.5887 -7.6743 -7.5510 -6.8944 -6.4975 -6.0982 -5.9439 -5.8136 -5.7479 -5.6984 -5.5950 -5.5336 -5.5254 -5.4180 -5.3583 -5.3545 -5.2689 -5.1826 -5.1747 -5.0917 -5.0095 -4.9841 -4.9140 -4.8694 -4.8603 -4.8123 -4.7805 -4.7623 -4.6942 -4.6700 -4.6437 -4.5684 -4.5585 -4.5039 -4.4669 -4.4465 -4.3641 -4.3254 -4.2669 -4.2447 -4.2166 -4.2117 -4.1563 -4.1261 -4.1183 -4.1139 -4.1083 -4.0718 -4.0468 -4.0375 -3.9844 -3.9549 -3.9539 -3.9378 -3.8835 -3.8344 -3.8211 -3.7924 -3.7591 -3.7289 -3.7212 -3.6406 -3.6211 -3.5890 -3.5728 -3.5655 -3.5237 -3.4991 -3.4889 -3.4827 -3.4579 -3.4189 -3.4060 -3.3643 -3.3245 -3.2991 -3.2551 -3.2436 -3.1870 -3.0952 -3.0746 -3.0545 -3.0490 -2.9968 -2.9847 -2.9198 -2.8902 -2.3603 -1.9004 -1.5922 -1.5434 -0.9165 -0.8985 -0.4302 0.2118 0.6904 0.7180 1.5803 2.4181 2.9538 3.2194 3.7960 4.1708 4.3635 4.4336 4.6830 5.1348 5.2741 5.3386 5.7602 5.8828 5.9328 6.2433 6.2979 6.3262 6.7784 7.0382 7.1128 7.2761 7.3177 7.4394 7.6473 7.8665 8.0610 8.1620 8.2867 8.4187 -17.1435 -8.0517 -8.0302 -7.1845 -7.0645 -6.5156 -6.3662 -6.0553 -6.0064 -5.6837 -5.5778 -5.4898 -5.4329 -5.3985 -5.3622 -5.3275 -5.2889 -5.2439 -5.0929 -5.0697 -5.0610 -5.0093 -5.0004 -4.9830 -4.9121 -4.8456 -4.8292 -4.7791 -4.7479 -4.7414 -4.7208 -4.7182 -4.5717 -4.5556 -4.5044 -4.4739 -4.4664 -4.4303 -4.3990 -4.3332 -4.3081 -4.2938 -4.2870 -4.2559 -4.1987 -4.1878 -4.1457 -4.1115 -4.1070 -4.0701 -4.0525 -4.0358 -4.0101 -3.9385 -3.9190 -3.8435 -3.8197 -3.7983 -3.7913 -3.7525 -3.7161 -3.6968 -3.6707 -3.6284 -3.5871 -3.5766 -3.5485 -3.5418 -3.5196 -3.4836 -3.4431 -3.4294 -3.3977 -3.3717 -3.3328 -3.3218 -3.3153 -3.2657 -3.2192 -3.1898 -3.1254 -3.1225 -3.0945 -3.0733 -3.0319 -3.0173 -2.9719 -2.8467 -2.4913 -2.1986 -2.1239 -1.7827 -0.6543 -0.2746 -0.1241 0.1716 0.7170 1.5861 1.9832 2.0888 2.7205 3.5816 3.7391 4.1173 4.2566 4.3767 4.5636 4.6632 4.8823 5.1198 5.4083 5.9332 6.2620 6.3037 6.4666 6.6103 6.7469 6.9679 7.0347 7.0872 7.2188 7.7706 8.0194 8.0724 8.2615 8.4918 8.5504 8.6222</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3200">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.57052 0.49893 0.47623 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00190 1.03205 0.75386 0.54627 -0.00019 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00192 1.03126 0.74771 0.54332 -0.00019 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98365 0.93853 0.05908 -0.03299 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98345 0.93711 0.05956 -0.03299 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00323 0.96238 0.84886 -0.00052 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00325 0.96186 0.85014 -0.00053 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00187 1.03261 0.75831 0.55212 -0.00018 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00055 0.22729 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00056 0.22435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45650 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45781 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45574 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45654 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00057 0.22494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98388 0.93889 0.05863 -0.03284 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45205 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45304 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02691 0.04697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02715 0.04611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02694 0.04606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00332 0.96207 0.84885 -0.00052 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3200">-17.1609 -9.9376 -8.7347 -7.2996 -6.4732 -6.1339 -6.1327 -6.1314 -6.0102 -6.0094 -5.9302 -5.9174 -5.8478 -5.8475 -5.5714 -5.5476 -5.5468 -5.4814 -5.4627 -5.4622 -5.2991 -5.2728 -5.2710 -5.0278 -5.0271 -4.9434 -4.5535 -4.5497 -4.5146 -4.4303 -4.4176 -4.4147 -4.3997 -4.3742 -4.3489 -4.3484 -4.3157 -4.3146 -4.2638 -4.2630 -4.2607 -4.1839 -4.1833 -4.0778 -4.0699 -4.0695 -4.0431 -3.9822 -3.9805 -3.8421 -3.8408 -3.8336 -3.7871 -3.7868 -3.6144 -3.6130 -3.6078 -3.5114 -3.5093 -3.4134 -3.3789 -3.3784 -3.2861 -3.2654 -3.2650 -3.1747 -3.1739 -3.1400 -3.1351 -3.1346 -3.0953 -3.0930 -3.0828 -3.0764 -3.0755 -3.0607 -3.0350 -3.0330 -3.0118 -3.0116 -3.0079 -2.9580 -2.9459 -2.9451 -2.8555 -2.8554 -2.8546 -2.1781 -1.4677 -1.4507 -1.4453 -0.9728 -0.5960 -0.5915 -0.4178 -0.0319 -0.0294 0.1503 0.2649 0.2723 0.9338 2.6097 2.7029 2.7118 2.8118 3.0894 3.6037 3.6075 3.8529 4.5411 4.5935 4.7464 4.7506 5.0827 5.8711 6.0356 6.0365 6.8602 7.0203 7.0264 7.0769 7.5334 7.9415 7.9466 8.6421 8.8089 8.8129 9.3571 -17.1578 -9.7810 -8.5907 -7.1898 -6.4043 -6.2260 -6.1059 -6.0981 -6.0523 -5.9707 -5.9337 -5.8924 -5.8067 -5.7887 -5.5431 -5.5112 -5.5043 -5.4716 -5.4047 -5.3882 -5.2575 -5.2512 -5.2340 -5.0248 -5.0202 -4.9384 -4.5937 -4.5819 -4.5379 -4.4821 -4.4204 -4.4069 -4.3952 -4.3848 -4.3714 -4.3007 -4.2927 -4.2874 -4.2519 -4.2480 -4.2300 -4.2133 -4.1677 -4.1516 -4.1445 -4.0785 -4.0584 -4.0289 -4.0212 -3.9647 -3.9412 -3.8364 -3.8135 -3.7497 -3.7142 -3.6430 -3.6370 -3.5018 -3.4831 -3.4497 -3.4304 -3.4028 -3.3813 -3.3254 -3.3176 -3.2882 -3.2648 -3.2491 -3.2092 -3.1816 -3.1758 -3.1586 -3.1530 -3.1262 -3.1001 -3.0961 -3.0787 -3.0777 -3.0534 -3.0271 -3.0138 -3.0108 -2.9787 -2.9497 -2.9343 -2.9179 -2.9097 -2.3492 -1.9281 -1.6687 -1.5143 -1.4619 -0.8766 -0.8170 -0.4680 -0.1390 0.2366 0.6113 0.9232 1.0613 1.5257 2.7443 2.8410 2.9046 3.0840 3.2665 3.8663 3.8686 4.1313 4.5669 4.7068 4.7593 4.9253 5.2524 6.0711 6.3506 6.4230 6.8744 6.8925 6.9425 7.1928 7.7135 7.8640 8.0262 8.2505 8.7511 8.8435 8.9363 -17.1578 -9.7810 -8.5907 -7.1897 -6.4041 -6.2276 -6.1064 -6.0970 -6.0515 -5.9713 -5.9326 -5.8926 -5.8067 -5.7894 -5.5432 -5.5118 -5.5041 -5.4711 -5.4050 -5.3882 -5.2591 -5.2508 -5.2327 -5.0249 -5.0200 -4.9383 -4.5919 -4.5826 -4.5394 -4.4818 -4.4206 -4.4068 -4.3949 -4.3843 -4.3710 -4.3008 -4.2926 -4.2873 -4.2516 -4.2484 -4.2300 -4.2133 -4.1677 -4.1519 -4.1448 -4.0778 -4.0589 -4.0290 -4.0213 -3.9644 -3.9412 -3.8362 -3.8137 -3.7492 -3.7148 -3.6412 -3.6383 -3.5011 -3.4835 -3.4496 -3.4307 -3.4027 -3.3807 -3.3253 -3.3177 -3.2889 -3.2649 -3.2498 -3.2088 -3.1817 -3.1757 -3.1588 -3.1532 -3.1256 -3.0995 -3.0960 -3.0785 -3.0778 -3.0534 -3.0270 -3.0139 -3.0107 -2.9790 -2.9500 -2.9342 -2.9181 -2.9101 -2.3516 -1.9275 -1.6659 -1.5126 -1.4612 -0.8771 -0.8183 -0.4699 -0.1385 0.2381 0.6100 0.9220 1.0585 1.5284 2.7443 2.8442 2.9073 3.0810 3.2642 3.8650 3.8705 4.1312 4.5683 4.7071 4.7575 4.9289 5.2486 6.0712 6.3519 6.4225 6.8735 6.8905 6.9426 7.1936 7.7118 7.8645 8.0281 8.2516 8.7519 8.8436 8.9360 -17.1507 -9.3203 -8.1751 -6.9281 -6.7531 -6.3651 -6.1098 -6.0145 -5.9568 -5.8880 -5.8647 -5.7690 -5.6904 -5.6557 -5.4840 -5.4144 -5.3896 -5.3677 -5.3005 -5.2910 -5.1957 -5.1227 -5.1074 -4.9779 -4.9707 -4.9058 -4.6922 -4.6833 -4.6532 -4.5802 -4.5385 -4.5136 -4.4234 -4.4207 -4.3758 -4.3510 -4.3061 -4.3036 -4.2700 -4.2550 -4.2380 -4.2316 -4.1961 -4.1815 -4.1611 -4.1448 -4.1136 -4.0962 -4.0760 -3.9928 -3.9640 -3.8982 -3.8437 -3.8091 -3.8017 -3.7736 -3.7023 -3.6989 -3.6652 -3.6570 -3.6091 -3.5873 -3.5489 -3.4940 -3.4731 -3.4636 -3.4183 -3.3686 -3.3352 -3.3276 -3.3185 -3.3011 -3.2760 -3.2598 -3.2504 -3.2405 -3.1787 -3.1783 -3.1178 -3.0992 -3.0898 -3.0722 -3.0587 -3.0288 -2.9942 -2.9788 -2.9188 -2.8750 -2.5551 -1.6061 -1.5796 -1.3211 -1.1781 -0.9095 -0.6995 0.1680 0.5751 0.8083 1.4406 2.1032 2.1536 3.1471 3.4012 3.4301 3.4992 3.8739 4.2529 4.3879 4.7798 5.0852 5.1576 5.3693 5.5068 5.8700 6.2451 6.5520 6.6156 6.7565 7.2495 7.3082 7.5738 7.7076 7.9338 8.1075 8.2028 8.3923 8.4256 8.5007 -17.1507 -9.3203 -8.1750 -6.9274 -6.7546 -6.3649 -6.1106 -6.0127 -5.9562 -5.8873 -5.8651 -5.7694 -5.6906 -5.6565 -5.4845 -5.4148 -5.3896 -5.3680 -5.3010 -5.2916 -5.1956 -5.1226 -5.1068 -4.9775 -4.9708 -4.9058 -4.6915 -4.6828 -4.6526 -4.5813 -4.5399 -4.5133 -4.4228 -4.4198 -4.3750 -4.3512 -4.3066 -4.3029 -4.2699 -4.2546 -4.2384 -4.2321 -4.1965 -4.1823 -4.1611 -4.1447 -4.1136 -4.0951 -4.0760 -3.9930 -3.9636 -3.8984 -3.8434 -3.8093 -3.8026 -3.7732 -3.7007 -3.6985 -3.6650 -3.6580 -3.6097 -3.5865 -3.5485 -3.4940 -3.4728 -3.4642 -3.4178 -3.3690 -3.3348 -3.3272 -3.3189 -3.3013 -3.2758 -3.2600 -3.2511 -3.2406 -3.1789 -3.1786 -3.1177 -3.0998 -3.0892 -3.0715 -3.0587 -3.0285 -2.9948 -2.9793 -2.9197 -2.8748 -2.5533 -1.6060 -1.5789 -1.3213 -1.1780 -0.9101 -0.7008 0.1684 0.5759 0.8088 1.4391 2.1025 2.1504 3.1471 3.4046 3.4319 3.4991 3.8736 4.2505 4.3897 4.7821 5.0851 5.1574 5.3678 5.5094 5.8714 6.2385 6.5531 6.6158 6.7565 7.2496 7.3068 7.5715 7.7085 7.9343 8.1101 8.2027 8.3930 8.4263 8.5010 -17.1450 -8.5888 -7.6746 -7.5510 -6.8943 -6.4974 -6.0985 -5.9442 -5.8136 -5.7480 -5.6989 -5.5958 -5.5337 -5.5261 -5.4186 -5.3576 -5.3545 -5.2699 -5.1832 -5.1748 -5.0913 -5.0098 -4.9848 -4.9133 -4.8686 -4.8593 -4.8121 -4.7801 -4.7613 -4.6940 -4.6694 -4.6433 -4.5682 -4.5579 -4.5034 -4.4668 -4.4463 -4.3638 -4.3248 -4.2667 -4.2444 -4.2174 -4.2117 -4.1575 -4.1265 -4.1198 -4.1134 -4.1070 -4.0705 -4.0466 -4.0375 -3.9839 -3.9546 -3.9542 -3.9372 -3.8827 -3.8344 -3.8209 -3.7929 -3.7594 -3.7286 -3.7211 -3.6409 -3.6203 -3.5890 -3.5727 -3.5659 -3.5235 -3.4988 -3.4888 -3.4826 -3.4583 -3.4183 -3.4060 -3.3649 -3.3246 -3.2986 -3.2557 -3.2443 -3.1867 -3.0946 -3.0742 -3.0538 -3.0482 -2.9976 -2.9857 -2.9199 -2.8907 -2.3618 -1.9018 -1.5924 -1.5435 -0.9167 -0.8990 -0.4306 0.2116 0.6906 0.7177 1.5797 2.4170 2.9526 3.2182 3.8081 4.1499 4.3652 4.4371 4.6944 5.1202 5.2752 5.3409 5.7927 5.9238 5.9344 6.1325 6.3267 6.3510 6.7164 7.1065 7.1147 7.2917 7.3183 7.4603 7.5511 7.8561 8.0620 8.2446 8.2833 8.4144 -17.1450 -8.5889 -7.6746 -7.5510 -6.8940 -6.4983 -6.0984 -5.9415 -5.8140 -5.7482 -5.6995 -5.5964 -5.5347 -5.5266 -5.4193 -5.3580 -5.3545 -5.2700 -5.1837 -5.1755 -5.0909 -5.0098 -4.9855 -4.9124 -4.8683 -4.8593 -4.8118 -4.7799 -4.7603 -4.6943 -4.6689 -4.6430 -4.5686 -4.5583 -4.5031 -4.4666 -4.4462 -4.3636 -4.3246 -4.2664 -4.2445 -4.2159 -4.2122 -4.1589 -4.1268 -4.1202 -4.1135 -4.1069 -4.0689 -4.0470 -4.0374 -3.9842 -3.9542 -3.9523 -3.9368 -3.8840 -3.8346 -3.8203 -3.7935 -3.7587 -3.7297 -3.7204 -3.6413 -3.6205 -3.5888 -3.5716 -3.5662 -3.5237 -3.4988 -3.4893 -3.4824 -3.4580 -3.4177 -3.4061 -3.3650 -3.3245 -3.2987 -3.2560 -3.2453 -3.1866 -3.0940 -3.0735 -3.0535 -3.0476 -2.9987 -2.9863 -2.9208 -2.8904 -2.3620 -1.9015 -1.5921 -1.5439 -0.9170 -0.8994 -0.4306 0.2117 0.6911 0.7180 1.5786 2.4169 2.9522 3.2158 3.8080 4.1490 4.3667 4.4384 4.6960 5.1193 5.2743 5.3408 5.7925 5.9245 5.9344 6.1347 6.3260 6.3531 6.7163 7.1077 7.1146 7.2938 7.3185 7.4618 7.5500 7.8551 8.0618 8.2437 8.2815 8.4151 -17.1578 -9.7810 -8.5907 -7.1897 -6.4042 -6.2251 -6.1064 -6.0983 -6.0526 -5.9708 -5.9342 -5.8922 -5.8065 -5.7886 -5.5429 -5.5109 -5.5045 -5.4715 -5.4047 -5.3882 -5.2576 -5.2509 -5.2341 -5.0247 -5.0204 -4.9384 -4.5933 -4.5820 -4.5376 -4.4827 -4.4204 -4.4068 -4.3955 -4.3842 -4.3728 -4.3005 -4.2922 -4.2875 -4.2519 -4.2483 -4.2298 -4.2133 -4.1678 -4.1514 -4.1445 -4.0788 -4.0579 -4.0293 -4.0210 -3.9649 -3.9411 -3.8361 -3.8139 -3.7495 -3.7142 -3.6444 -3.6361 -3.5016 -3.4831 -3.4498 -3.4307 -3.4025 -3.3812 -3.3254 -3.3178 -3.2881 -3.2649 -3.2489 -3.2090 -3.1813 -3.1757 -3.1585 -3.1532 -3.1268 -3.1008 -3.0960 -3.0789 -3.0778 -3.0532 -3.0271 -3.0136 -3.0108 -2.9784 -2.9493 -2.9341 -2.9178 -2.9096 -2.3473 -1.9289 -1.6708 -1.5156 -1.4633 -0.8753 -0.8150 -0.4681 -0.1387 0.2374 0.6122 0.9269 1.0622 1.5214 2.7430 2.8372 2.9018 3.0886 3.2698 3.8652 3.8690 4.1311 4.5470 4.7401 4.7564 4.9067 5.2653 6.0671 6.3509 6.4221 6.8323 6.8946 6.9722 7.2036 7.7154 7.8668 8.0285 8.2623 8.7263 8.8317 8.9255 -17.1527 -9.4721 -8.3105 -6.9945 -6.4243 -6.3437 -6.2269 -6.0971 -6.0532 -5.9142 -5.8733 -5.8037 -5.7055 -5.6812 -5.4889 -5.4613 -5.4277 -5.3968 -5.3382 -5.2736 -5.2040 -5.1742 -5.1599 -5.0018 -4.9882 -4.9184 -4.7038 -4.6083 -4.5850 -4.5705 -4.5253 -4.4798 -4.4001 -4.3470 -4.3411 -4.3260 -4.3123 -4.2924 -4.2641 -4.2528 -4.2319 -4.2225 -4.2098 -4.1832 -4.1706 -4.1617 -4.1131 -4.0805 -4.0403 -4.0078 -3.9684 -3.9273 -3.7982 -3.7948 -3.7671 -3.7016 -3.6854 -3.6338 -3.6229 -3.5978 -3.5523 -3.5079 -3.4711 -3.4611 -3.4325 -3.4225 -3.3809 -3.3611 -3.3437 -3.2897 -3.2777 -3.2411 -3.2395 -3.2171 -3.2011 -3.1798 -3.1378 -3.1184 -3.1108 -3.1029 -3.0895 -3.0665 -3.0164 -3.0077 -2.9652 -2.9603 -2.8072 -2.5535 -2.5150 -2.1287 -1.9831 -1.3822 -0.6475 -0.5080 -0.4174 -0.0108 0.3451 0.8366 1.1842 1.6299 2.0475 2.9919 3.0539 3.4375 3.6505 3.7522 3.9688 4.3291 4.6039 4.8905 4.9926 5.1751 5.2542 5.6566 6.2020 6.5060 6.6633 6.8178 7.0570 7.3176 7.3725 7.4722 7.7547 7.9942 8.2765 8.4036 8.5229 8.6706 -17.1527 -9.4722 -8.3104 -6.9944 -6.4248 -6.3440 -6.2269 -6.0970 -6.0531 -5.9141 -5.8720 -5.8041 -5.7060 -5.6816 -5.4886 -5.4621 -5.4283 -5.3965 -5.3382 -5.2738 -5.2049 -5.1747 -5.1583 -5.0016 -4.9884 -4.9182 -4.7021 -4.6089 -4.5848 -4.5717 -4.5259 -4.4798 -4.4014 -4.3455 -4.3392 -4.3261 -4.3122 -4.2921 -4.2639 -4.2527 -4.2325 -4.2221 -4.2105 -4.1839 -4.1710 -4.1610 -4.1126 -4.0810 -4.0398 -4.0080 -3.9684 -3.9273 -3.7979 -3.7949 -3.7683 -3.7002 -3.6851 -3.6340 -3.6228 -3.5977 -3.5525 -3.5082 -3.4719 -3.4612 -3.4331 -3.4214 -3.3809 -3.3613 -3.3437 -3.2893 -3.2772 -3.2406 -3.2393 -3.2175 -3.2011 -3.1803 -3.1378 -3.1177 -3.1107 -3.1027 -3.0890 -3.0668 -3.0170 -3.0081 -2.9658 -2.9609 -2.8074 -2.5542 -2.5148 -2.1283 -1.9824 -1.3813 -0.6486 -0.5050 -0.4171 -0.0112 0.3450 0.8337 1.1794 1.6313 2.0470 2.9944 3.0584 3.4372 3.6503 3.7493 3.9698 4.3311 4.6035 4.8903 4.9941 5.1705 5.2572 5.6585 6.1974 6.5065 6.6641 6.8167 7.0568 7.3170 7.3732 7.4705 7.7540 7.9912 8.2768 8.4064 8.5280 8.6713 -17.1463 -8.8740 -7.7868 -7.1166 -6.7276 -6.4626 -6.3931 -6.1002 -5.9373 -5.8191 -5.7302 -5.5952 -5.5447 -5.5067 -5.4300 -5.3809 -5.2964 -5.2637 -5.2527 -5.1855 -5.0979 -5.0277 -5.0070 -4.9234 -4.8924 -4.8659 -4.8414 -4.7840 -4.7009 -4.6858 -4.6460 -4.6066 -4.5411 -4.5120 -4.4839 -4.4527 -4.3931 -4.3642 -4.3178 -4.2834 -4.2516 -4.2325 -4.2022 -4.1946 -4.1528 -4.1311 -4.1091 -4.0834 -4.0586 -4.0105 -4.0000 -3.9501 -3.9221 -3.9075 -3.8651 -3.8475 -3.8314 -3.8086 -3.7778 -3.7574 -3.7269 -3.6964 -3.6440 -3.5825 -3.5536 -3.5403 -3.5064 -3.4908 -3.4666 -3.4425 -3.4175 -3.3805 -3.3480 -3.3006 -3.2858 -3.2600 -3.2164 -3.1853 -3.1393 -3.1223 -3.1082 -3.0983 -3.0683 -3.0458 -3.0313 -3.0099 -2.9587 -2.8075 -2.5444 -2.4109 -2.0297 -1.4406 -0.8504 -0.4834 -0.2065 0.5117 0.7989 1.1114 1.6584 1.9736 2.2174 3.2647 3.4856 3.5924 3.9084 4.3926 4.6696 4.9634 5.2255 5.3722 5.5589 5.8113 5.9065 5.9985 6.2603 6.3495 6.6733 6.9568 7.0755 7.1694 7.3712 7.6151 7.6853 7.9049 7.9873 8.1799 8.3068 8.5133 -17.1463 -8.8741 -7.7867 -7.1168 -6.7278 -6.4630 -6.3928 -6.0994 -5.9366 -5.8193 -5.7302 -5.5958 -5.5449 -5.5071 -5.4301 -5.3819 -5.2971 -5.2639 -5.2530 -5.1861 -5.0974 -5.0278 -5.0067 -4.9227 -4.8926 -4.8652 -4.8412 -4.7831 -4.7011 -4.6858 -4.6464 -4.6069 -4.5417 -4.5116 -4.4842 -4.4526 -4.3921 -4.3635 -4.3171 -4.2837 -4.2503 -4.2332 -4.2025 -4.1946 -4.1522 -4.1306 -4.1092 -4.0840 -4.0589 -4.0106 -4.0004 -3.9507 -3.9215 -3.9078 -3.8649 -3.8476 -3.8312 -3.8088 -3.7778 -3.7573 -3.7263 -3.6951 -3.6437 -3.5831 -3.5541 -3.5405 -3.5063 -3.4909 -3.4668 -3.4421 -3.4169 -3.3800 -3.3480 -3.3009 -3.2859 -3.2608 -3.2165 -3.1851 -3.1389 -3.1220 -3.1075 -3.0984 -3.0684 -3.0459 -3.0320 -3.0102 -2.9594 -2.8073 -2.5443 -2.4106 -2.0301 -1.4410 -0.8500 -0.4826 -0.2063 0.5105 0.8005 1.1107 1.6585 1.9721 2.2120 3.2658 3.4886 3.5937 3.9083 4.3924 4.6712 4.9653 5.2259 5.3714 5.5584 5.8116 5.9058 5.9997 6.2623 6.3493 6.6723 6.9573 7.0742 7.1679 7.3715 7.6115 7.6853 7.9017 7.9879 8.1794 8.3069 8.5134 -17.1435 -8.0516 -8.0305 -7.1845 -7.0644 -6.5153 -6.3662 -6.0558 -6.0068 -5.6839 -5.5784 -5.4907 -5.4335 -5.3977 -5.3626 -5.3288 -5.2882 -5.2449 -5.0928 -5.0703 -5.0613 -5.0102 -4.9994 -4.9824 -4.9109 -4.8449 -4.8284 -4.7788 -4.7473 -4.7412 -4.7205 -4.7184 -4.5720 -4.5557 -4.5035 -4.4736 -4.4659 -4.4303 -4.3981 -4.3329 -4.3084 -4.2939 -4.2868 -4.2558 -4.1987 -4.1867 -4.1461 -4.1115 -4.1069 -4.0702 -4.0525 -4.0355 -4.0104 -3.9381 -3.9194 -3.8436 -3.8193 -3.7982 -3.7910 -3.7536 -3.7159 -3.6971 -3.6704 -3.6281 -3.5868 -3.5766 -3.5487 -3.5415 -3.5192 -3.4838 -3.4430 -3.4291 -3.3975 -3.3721 -3.3333 -3.3218 -3.3152 -3.2662 -3.2193 -3.1896 -3.1250 -3.1220 -3.0940 -3.0730 -3.0328 -3.0179 -2.9720 -2.8470 -2.4914 -2.1997 -2.1249 -1.7833 -0.6538 -0.2746 -0.1246 0.1714 0.7165 1.5862 1.9819 2.0883 2.7203 3.5790 3.7401 4.1295 4.2528 4.3797 4.5721 4.6413 4.8662 5.1295 5.4202 5.9593 6.2452 6.3093 6.5293 6.6025 6.7606 6.8358 7.0179 7.1269 7.1882 7.7832 7.9987 8.1334 8.3224 8.4147 8.5488 8.6895 -17.1434 -8.0519 -8.0305 -7.1835 -7.0653 -6.5159 -6.3659 -6.0557 -6.0056 -5.6841 -5.5794 -5.4913 -5.4341 -5.3974 -5.3633 -5.3303 -5.2874 -5.2448 -5.0931 -5.0710 -5.0610 -5.0113 -4.9988 -4.9819 -4.9095 -4.8448 -4.8285 -4.7791 -4.7468 -4.7412 -4.7194 -4.7186 -4.5732 -4.5557 -4.5035 -4.4731 -4.4656 -4.4306 -4.3976 -4.3327 -4.3076 -4.2939 -4.2867 -4.2559 -4.1985 -4.1861 -4.1469 -4.1115 -4.1072 -4.0703 -4.0523 -4.0358 -4.0099 -3.9386 -3.9178 -3.8438 -3.8193 -3.7982 -3.7906 -3.7543 -3.7165 -3.6971 -3.6708 -3.6278 -3.5863 -3.5762 -3.5490 -3.5413 -3.5190 -3.4839 -3.4426 -3.4287 -3.3976 -3.3720 -3.3336 -3.3218 -3.3153 -3.2671 -3.2195 -3.1894 -3.1246 -3.1216 -3.0933 -3.0729 -3.0334 -3.0185 -2.9727 -2.8463 -2.4915 -2.2006 -2.1249 -1.7833 -0.6537 -0.2747 -0.1231 0.1706 0.7154 1.5856 1.9832 2.0893 2.7168 3.5770 3.7405 4.1297 4.2538 4.3814 4.5717 4.6416 4.8651 5.1312 5.4210 5.9592 6.2452 6.3090 6.5291 6.6028 6.7626 6.8350 7.0204 7.1313 7.1851 7.7834 7.9975 8.1352 8.3208 8.4133 8.5461 8.6903 -17.1463 -8.8741 -7.7868 -7.1166 -6.7274 -6.4634 -6.3934 -6.0995 -5.9370 -5.8189 -5.7294 -5.5951 -5.5454 -5.5066 -5.4301 -5.3824 -5.2976 -5.2639 -5.2529 -5.1850 -5.0975 -5.0286 -5.0074 -4.9224 -4.8928 -4.8660 -4.8395 -4.7835 -4.7020 -4.6858 -4.6460 -4.6068 -4.5423 -4.5129 -4.4848 -4.4525 -4.3915 -4.3627 -4.3157 -4.2836 -4.2472 -4.2330 -4.2024 -4.1948 -4.1513 -4.1307 -4.1092 -4.0855 -4.0609 -4.0108 -3.9998 -3.9504 -3.9212 -3.9078 -3.8649 -3.8477 -3.8307 -3.8093 -3.7782 -3.7565 -3.7264 -3.6956 -3.6438 -3.5828 -3.5544 -3.5413 -3.5068 -3.4911 -3.4678 -3.4418 -3.4162 -3.3802 -3.3479 -3.3008 -3.2851 -3.2603 -3.2165 -3.1853 -3.1384 -3.1224 -3.1077 -3.0987 -3.0689 -3.0462 -3.0316 -3.0098 -2.9590 -2.8079 -2.5454 -2.4109 -2.0283 -1.4405 -0.8504 -0.4830 -0.2056 0.5099 0.7990 1.1116 1.6584 1.9714 2.2073 3.2683 3.4933 3.5979 3.9039 4.3886 4.6724 4.9659 5.2250 5.4189 5.5287 5.8006 5.8938 6.0131 6.2517 6.3550 6.6434 6.9565 7.0701 7.1832 7.4080 7.5896 7.6714 7.9555 8.0219 8.1270 8.3036 8.5446 -17.1463 -8.8741 -7.7867 -7.1168 -6.7279 -6.4632 -6.3931 -6.0992 -5.9362 -5.8193 -5.7301 -5.5956 -5.5454 -5.5067 -5.4303 -5.3824 -5.2977 -5.2639 -5.2533 -5.1856 -5.0976 -5.0281 -5.0072 -4.9223 -4.8926 -4.8652 -4.8404 -4.7830 -4.7015 -4.6860 -4.6463 -4.6069 -4.5423 -4.5121 -4.4850 -4.4520 -4.3915 -4.3624 -4.3161 -4.2838 -4.2479 -4.2332 -4.2029 -4.1942 -4.1514 -4.1308 -4.1089 -4.0855 -4.0599 -4.0105 -4.0000 -3.9507 -3.9213 -3.9076 -3.8650 -3.8473 -3.8310 -3.8091 -3.7782 -3.7569 -3.7260 -3.6956 -3.6437 -3.5829 -3.5546 -3.5411 -3.5066 -3.4911 -3.4674 -3.4416 -3.4163 -3.3801 -3.3479 -3.3010 -3.2857 -3.2608 -3.2165 -3.1851 -3.1385 -3.1220 -3.1072 -3.0987 -3.0688 -3.0460 -3.0321 -3.0103 -2.9595 -2.8073 -2.5446 -2.4109 -2.0294 -1.4406 -0.8501 -0.4828 -0.2058 0.5096 0.8006 1.1097 1.6580 1.9716 2.2080 3.2681 3.4924 3.5977 3.9036 4.3894 4.6725 4.9665 5.2237 5.4194 5.5286 5.8001 5.8927 6.0144 6.2536 6.3546 6.6478 6.9555 7.0697 7.1823 7.4060 7.5893 7.6705 7.9566 8.0243 8.1267 8.3037 8.5434 -17.1527 -9.4722 -8.3105 -6.9944 -6.4252 -6.3445 -6.2269 -6.0969 -6.0525 -5.9139 -5.8719 -5.8035 -5.7068 -5.6813 -5.4888 -5.4625 -5.4290 -5.3962 -5.3382 -5.2739 -5.2051 -5.1747 -5.1585 -5.0014 -4.9882 -4.9182 -4.7014 -4.6096 -4.5845 -4.5726 -4.5260 -4.4796 -4.4026 -4.3437 -4.3372 -4.3253 -4.3125 -4.2916 -4.2633 -4.2525 -4.2328 -4.2219 -4.2115 -4.1839 -4.1715 -4.1609 -4.1126 -4.0810 -4.0399 -4.0082 -3.9683 -3.9274 -3.7981 -3.7945 -3.7687 -3.6983 -3.6857 -3.6341 -3.6228 -3.5980 -3.5525 -3.5086 -3.4721 -3.4618 -3.4332 -3.4208 -3.3809 -3.3609 -3.3442 -3.2895 -3.2770 -3.2402 -3.2391 -3.2173 -3.2013 -3.1804 -3.1380 -3.1166 -3.1108 -3.1028 -3.0884 -3.0671 -3.0172 -3.0089 -2.9663 -2.9607 -2.8083 -2.5544 -2.5149 -2.1273 -1.9817 -1.3815 -0.6484 -0.5027 -0.4160 -0.0134 0.3417 0.8320 1.1745 1.6323 2.0486 2.9986 3.0656 3.4326 3.6483 3.7472 3.9704 4.3310 4.6081 4.9100 4.9913 5.1596 5.2455 5.6530 6.1999 6.5097 6.6644 6.8172 7.0835 7.3244 7.3679 7.4458 7.7363 7.9853 8.2783 8.4975 8.5515 8.6493 -17.1507 -9.3203 -8.1750 -6.9278 -6.7527 -6.3655 -6.1100 -6.0146 -5.9569 -5.8881 -5.8646 -5.7685 -5.6904 -5.6556 -5.4833 -5.4137 -5.3895 -5.3675 -5.3006 -5.2912 -5.1952 -5.1226 -5.1072 -4.9779 -4.9713 -4.9059 -4.6925 -4.6831 -4.6544 -4.5793 -4.5376 -4.5142 -4.4244 -4.4227 -4.3770 -4.3506 -4.3056 -4.3043 -4.2705 -4.2554 -4.2368 -4.2308 -4.1954 -4.1809 -4.1604 -4.1447 -4.1140 -4.0966 -4.0764 -3.9924 -3.9651 -3.8980 -3.8438 -3.8090 -3.8015 -3.7746 -3.7022 -3.6995 -3.6648 -3.6570 -3.6089 -3.5869 -3.5499 -3.4936 -3.4726 -3.4635 -3.4184 -3.3691 -3.3350 -3.3278 -3.3182 -3.3008 -3.2763 -3.2601 -3.2501 -3.2402 -3.1787 -3.1782 -3.1180 -3.0995 -3.0905 -3.0725 -3.0594 -3.0292 -2.9935 -2.9782 -2.9186 -2.8752 -2.5548 -1.6063 -1.5798 -1.3208 -1.1771 -0.9085 -0.6991 0.1684 0.5754 0.8085 1.4405 2.1061 2.1549 3.1420 3.3984 3.4298 3.5035 3.8802 4.2518 4.3733 4.7915 4.9928 5.3071 5.3663 5.4398 5.8649 6.2983 6.5532 6.6163 6.7120 7.2188 7.3092 7.5908 7.7265 7.8691 8.1574 8.2000 8.4089 8.4173 8.5144 -17.1463 -8.8740 -7.7868 -7.1161 -6.7279 -6.4628 -6.3935 -6.0999 -5.9370 -5.8188 -5.7299 -5.5949 -5.5444 -5.5068 -5.4300 -5.3810 -5.2958 -5.2637 -5.2527 -5.1852 -5.0977 -5.0276 -5.0072 -4.9235 -4.8928 -4.8665 -4.8406 -4.7849 -4.7014 -4.6857 -4.6458 -4.6066 -4.5410 -4.5132 -4.4848 -4.4528 -4.3934 -4.3645 -4.3178 -4.2831 -4.2506 -4.2322 -4.2019 -4.1941 -4.1525 -4.1314 -4.1091 -4.0843 -4.0591 -4.0105 -4.0000 -3.9503 -3.9219 -3.9077 -3.8650 -3.8479 -3.8312 -3.8084 -3.7778 -3.7575 -3.7271 -3.6967 -3.6441 -3.5826 -3.5537 -3.5404 -3.5060 -3.4911 -3.4669 -3.4418 -3.4177 -3.3808 -3.3479 -3.3004 -3.2857 -3.2598 -3.2163 -3.1854 -3.1394 -3.1227 -3.1082 -3.0988 -3.0688 -3.0463 -3.0304 -3.0094 -2.9587 -2.8074 -2.5441 -2.4106 -2.0290 -1.4396 -0.8504 -0.4836 -0.2065 0.5119 0.7994 1.1113 1.6583 1.9741 2.2173 3.2660 3.4862 3.5859 3.9187 4.3900 4.6625 4.9615 5.2081 5.4279 5.5152 5.7894 5.9147 6.0454 6.2480 6.3775 6.6365 6.9416 7.0464 7.1715 7.3908 7.5929 7.7313 7.8065 8.0578 8.2083 8.4198 8.5875 -17.1463 -8.8740 -7.7867 -7.1162 -6.7276 -6.4635 -6.3935 -6.0994 -5.9371 -5.8187 -5.7293 -5.5952 -5.5445 -5.5071 -5.4298 -5.3821 -5.2964 -5.2638 -5.2526 -5.1852 -5.0973 -5.0284 -5.0069 -4.9230 -4.8931 -4.8666 -4.8396 -4.7845 -4.7021 -4.6855 -4.6459 -4.6068 -4.5416 -4.5136 -4.4848 -4.4531 -4.3925 -4.3638 -4.3167 -4.2831 -4.2488 -4.2325 -4.2016 -4.1946 -4.1518 -4.1308 -4.1093 -4.0852 -4.0605 -4.0112 -4.0002 -3.9504 -3.9212 -3.9082 -3.8648 -3.8482 -3.8308 -3.8089 -3.7780 -3.7570 -3.7268 -3.6953 -3.6440 -3.5830 -3.5540 -3.5407 -3.5063 -3.4912 -3.4675 -3.4417 -3.4170 -3.3803 -3.3480 -3.3005 -3.2851 -3.2600 -3.2164 -3.1853 -3.1391 -3.1228 -3.1082 -3.0988 -3.0690 -3.0467 -3.0306 -3.0093 -2.9588 -2.8078 -2.5449 -2.4102 -2.0282 -1.4398 -0.8503 -0.4830 -0.2062 0.5110 0.7994 1.1124 1.6590 1.9724 2.2109 3.2676 3.4901 3.5873 3.9189 4.3892 4.6638 4.9625 5.2103 5.4267 5.5149 5.7901 5.9139 6.0461 6.2474 6.3784 6.6311 6.9434 7.0471 7.1699 7.3915 7.5921 7.7286 7.8057 8.0559 8.2066 8.4210 8.5898 -17.1428 -8.1684 -7.3249 -7.2726 -7.2068 -6.7051 -6.4856 -6.2317 -5.9348 -5.8098 -5.5346 -5.4166 -5.3898 -5.3388 -5.3030 -5.2756 -5.1778 -5.1624 -5.1506 -5.1207 -5.0300 -4.9771 -4.9643 -4.9466 -4.9125 -4.8883 -4.8661 -4.8264 -4.8064 -4.7568 -4.7422 -4.7091 -4.5738 -4.5497 -4.5433 -4.5044 -4.4878 -4.4714 -4.3868 -4.3752 -4.3551 -4.3392 -4.3299 -4.3177 -4.3145 -4.2324 -4.1481 -4.1378 -4.0893 -4.0496 -4.0413 -4.0398 -3.9989 -3.9367 -3.9076 -3.8536 -3.8221 -3.8043 -3.7781 -3.7427 -3.7303 -3.6620 -3.6486 -3.6036 -3.5844 -3.5612 -3.5469 -3.5275 -3.4772 -3.4223 -3.4081 -3.3788 -3.3266 -3.3131 -3.2791 -3.2727 -3.2572 -3.1953 -3.1896 -3.1666 -3.1608 -3.1253 -3.1122 -3.0939 -3.0553 -3.0519 -3.0186 -2.9770 -2.8294 -2.6235 -2.1025 -1.6546 -1.3148 -0.1190 0.5513 0.9555 1.3433 1.5810 1.9485 2.3643 2.6639 2.9929 3.4086 3.5810 3.9480 4.2440 4.4964 4.6533 4.8661 5.1104 5.4153 5.4671 5.7984 6.2159 6.4347 6.5532 6.7324 7.0032 7.2876 7.4096 7.6423 7.8217 7.9746 8.0941 8.3271 8.7458 8.8394 8.9463 -17.1428 -8.1685 -7.3246 -7.2726 -7.2069 -6.7055 -6.4849 -6.2322 -5.9337 -5.8100 -5.5353 -5.4162 -5.3899 -5.3393 -5.3031 -5.2767 -5.1783 -5.1624 -5.1509 -5.1205 -5.0295 -4.9773 -4.9637 -4.9468 -4.9117 -4.8876 -4.8659 -4.8266 -4.8067 -4.7567 -4.7428 -4.7092 -4.5738 -4.5502 -4.5428 -4.5039 -4.4871 -4.4711 -4.3875 -4.3753 -4.3554 -4.3394 -4.3293 -4.3174 -4.3142 -4.2320 -4.1480 -4.1377 -4.0897 -4.0497 -4.0421 -4.0396 -3.9988 -3.9365 -3.9073 -3.8530 -3.8215 -3.8044 -3.7787 -3.7436 -3.7300 -3.6623 -3.6482 -3.6033 -3.5848 -3.5612 -3.5464 -3.5277 -3.4773 -3.4217 -3.4081 -3.3794 -3.3267 -3.3132 -3.2789 -3.2727 -3.2571 -3.1948 -3.1898 -3.1664 -3.1608 -3.1257 -3.1123 -3.0943 -3.0548 -3.0521 -3.0187 -2.9768 -2.8295 -2.6239 -2.1022 -1.6551 -1.3143 -0.1186 0.5504 0.9567 1.3447 1.5792 1.9495 2.3609 2.6624 2.9928 3.4072 3.5822 3.9516 4.2439 4.4958 4.6598 4.8650 5.1065 5.4154 5.4671 5.7982 6.2165 6.4350 6.5518 6.7349 7.0053 7.2866 7.4093 7.6419 7.8183 7.9731 8.0937 8.3252 8.7453 8.8386 8.9463 -17.1428 -8.1686 -7.3248 -7.2725 -7.2068 -6.7055 -6.4848 -6.2323 -5.9342 -5.8096 -5.5359 -5.4162 -5.3896 -5.3401 -5.3029 -5.2770 -5.1787 -5.1626 -5.1517 -5.1203 -5.0291 -4.9778 -4.9633 -4.9462 -4.9113 -4.8876 -4.8658 -4.8265 -4.8069 -4.7570 -4.7429 -4.7091 -4.5736 -4.5502 -4.5434 -4.5036 -4.4867 -4.4699 -4.3879 -4.3754 -4.3555 -4.3393 -4.3288 -4.3171 -4.3136 -4.2314 -4.1473 -4.1377 -4.0901 -4.0498 -4.0433 -4.0393 -3.9989 -3.9358 -3.9076 -3.8523 -3.8215 -3.8045 -3.7792 -3.7447 -3.7296 -3.6624 -3.6482 -3.6035 -3.5850 -3.5612 -3.5457 -3.5275 -3.4773 -3.4216 -3.4080 -3.3800 -3.3265 -3.3134 -3.2788 -3.2728 -3.2571 -3.1944 -3.1898 -3.1662 -3.1605 -3.1263 -3.1126 -3.0941 -3.0552 -3.0521 -3.0189 -2.9768 -2.8293 -2.6240 -2.1033 -1.6546 -1.3143 -0.1189 0.5507 0.9566 1.3461 1.5776 1.9479 2.3617 2.6596 2.9918 3.4072 3.5826 3.9571 4.2524 4.4860 4.6611 4.8622 5.0988 5.3936 5.5056 5.7902 6.2835 6.4483 6.5055 6.6856 6.9925 7.1866 7.5766 7.6596 7.7560 8.0034 8.0236 8.5815 8.6038 8.7064 9.0744 -17.1450 -8.5887 -7.6743 -7.5510 -6.8944 -6.4975 -6.0982 -5.9439 -5.8136 -5.7479 -5.6984 -5.5950 -5.5336 -5.5254 -5.4180 -5.3583 -5.3545 -5.2689 -5.1826 -5.1747 -5.0917 -5.0095 -4.9841 -4.9140 -4.8694 -4.8603 -4.8123 -4.7805 -4.7623 -4.6942 -4.6700 -4.6437 -4.5684 -4.5585 -4.5039 -4.4669 -4.4465 -4.3641 -4.3254 -4.2669 -4.2447 -4.2166 -4.2117 -4.1563 -4.1261 -4.1183 -4.1139 -4.1083 -4.0718 -4.0468 -4.0375 -3.9844 -3.9549 -3.9539 -3.9378 -3.8835 -3.8344 -3.8211 -3.7924 -3.7591 -3.7289 -3.7212 -3.6406 -3.6211 -3.5890 -3.5728 -3.5655 -3.5237 -3.4991 -3.4889 -3.4827 -3.4579 -3.4189 -3.4060 -3.3643 -3.3245 -3.2991 -3.2551 -3.2436 -3.1870 -3.0952 -3.0746 -3.0545 -3.0490 -2.9968 -2.9847 -2.9198 -2.8902 -2.3603 -1.9004 -1.5922 -1.5434 -0.9165 -0.8985 -0.4302 0.2118 0.6904 0.7180 1.5803 2.4181 2.9538 3.2194 3.7960 4.1708 4.3635 4.4336 4.6830 5.1348 5.2741 5.3386 5.7602 5.8828 5.9328 6.2433 6.2979 6.3262 6.7784 7.0382 7.1128 7.2761 7.3177 7.4394 7.6473 7.8665 8.0610 8.1620 8.2867 8.4187 -17.1435 -8.0517 -8.0302 -7.1845 -7.0645 -6.5156 -6.3662 -6.0553 -6.0064 -5.6837 -5.5778 -5.4898 -5.4329 -5.3985 -5.3622 -5.3275 -5.2889 -5.2439 -5.0929 -5.0697 -5.0610 -5.0093 -5.0004 -4.9830 -4.9121 -4.8456 -4.8292 -4.7791 -4.7479 -4.7414 -4.7208 -4.7182 -4.5717 -4.5556 -4.5044 -4.4739 -4.4664 -4.4303 -4.3990 -4.3332 -4.3081 -4.2938 -4.2870 -4.2559 -4.1987 -4.1878 -4.1457 -4.1115 -4.1070 -4.0701 -4.0525 -4.0358 -4.0101 -3.9385 -3.9190 -3.8435 -3.8197 -3.7983 -3.7913 -3.7525 -3.7161 -3.6968 -3.6707 -3.6284 -3.5871 -3.5766 -3.5485 -3.5418 -3.5196 -3.4836 -3.4431 -3.4294 -3.3977 -3.3717 -3.3328 -3.3218 -3.3153 -3.2657 -3.2192 -3.1898 -3.1254 -3.1225 -3.0945 -3.0733 -3.0319 -3.0173 -2.9719 -2.8467 -2.4913 -2.1986 -2.1239 -1.7827 -0.6543 -0.2746 -0.1241 0.1716 0.7170 1.5861 1.9832 2.0888 2.7205 3.5816 3.7391 4.1173 4.2566 4.3767 4.5636 4.6632 4.8823 5.1198 5.4083 5.9332 6.2620 6.3037 6.4666 6.6103 6.7469 6.9679 7.0347 7.0872 7.2188 7.7706 8.0194 8.0724 8.2615 8.4918 8.5504 8.6222</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3200">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.57052 0.49893 0.47623 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00190 1.03205 0.75386 0.54627 -0.00019 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00192 1.03126 0.74771 0.54332 -0.00019 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98365 0.93853 0.05908 -0.03299 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98345 0.93711 0.05956 -0.03299 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00323 0.96238 0.84886 -0.00052 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00325 0.96186 0.85014 -0.00053 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00187 1.03261 0.75831 0.55212 -0.00018 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00055 0.22729 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00056 0.22435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45650 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45781 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45574 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45654 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00057 0.22494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98388 0.93889 0.05863 -0.03284 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45205 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00017 0.45304 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02691 0.04697 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02715 0.04611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02694 0.04606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00332 0.96207 0.84885 -0.00052 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="51"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="38"
                          units="nonsi2:ev.angstrom-1">-0.004190 -0.001981 0.080322 0.005167 0.006628 0.066380 0.009121 0.000962 0.069147 -0.000093 -0.001133 0.084691 0.001659 0.001662 -0.031263 0.001075 -0.009418 -0.058400 -0.006242 0.005957 -0.060749 -0.003406 -0.003413 -0.051013 -0.022048 -0.010916 0.482326 -0.015126 -0.019872 0.274095 -0.023039 -0.003391 0.265910 -0.026290 -0.016485 0.300124 0.070977 0.036171 0.286330 -0.011127 -0.068171 -0.003758 -0.076448 0.023235 0.041237 0.018821 0.010457 -0.396110 0.081189 0.049707 -1.349270 -0.004428 -0.002199 0.081272 0.005108 0.006530 0.067368 0.009114 0.000820 0.070141 -0.000282 -0.001363 0.085857 0.001190 0.001353 -0.021228 -0.001272 -0.009449 -0.046550 -0.007288 0.003840 -0.048853 -0.002585 -0.003118 -0.039115 -0.018541 -0.008828 0.463141 -0.012157 -0.020033 0.255834 -0.021518 -0.000832 0.248146 -0.024942 -0.015947 0.279438 0.060936 0.030760 0.280145 -0.010393 -0.058830 -0.001664 -0.067505 0.019288 0.043029 0.017669 0.009275 -0.392101 0.076896 0.048734 -1.324858 -0.004886 -0.002330 0.083183 0.005147 0.006774 0.069164 0.009327 0.000871 0.071971 -0.000543 -0.001502 0.088101 -0.000011 0.000937 0.007982 -0.007942 -0.009091 -0.012193 -0.010168 -0.001870 -0.014347 0.000030 -0.001775 -0.004579 -0.013117 -0.005053 0.411407 -0.006645 -0.022270 0.199976 -0.020449 0.005347 0.193825 -0.023937 -0.015770 0.216027 0.024575 0.012301 0.247988 -0.006914 -0.027116 0.003608 -0.034916 0.007273 0.043946 0.015242 0.006683 -0.371439 0.075208 0.046590 -1.234619 -0.006127 -0.002914 0.082863 0.005137 0.007351 0.069216 0.009913 0.000654 0.072039 -0.001273 -0.002045 0.088885 -0.002547 -0.000172 0.060085 -0.019841 -0.008919 0.047896 -0.015617 -0.011984 0.046059 0.004207 0.000229 0.055421 -0.005399 0.000867 0.306546 0.008264 -0.026909 0.093992 -0.016289 0.020994 0.090984 -0.026206 -0.017726 0.092104 -0.063555 -0.035152 0.149773 -0.001060 0.044673 0.005049 0.032107 -0.021959 0.039977 0.010559 0.001481 -0.311721 0.087729 0.051532 -0.989168 -0.009488 -0.004894 0.085938 0.005288 0.009636 0.073872 0.012521 -0.000679 0.076645 -0.002699 -0.003548 0.095213 -0.007645 -0.002952 0.160714 -0.038570 -0.009688 0.156077 -0.024784 -0.027883 0.154950 0.010040 0.002575 0.161330 0.015671 0.016483 0.106425 0.051894 -0.043638 -0.153228 -0.007062 0.067795 -0.146558 -0.030468 -0.024174 -0.189541 -0.366291 -0.194416 -0.271922 0.014519 0.211408 0.000931 0.205415 -0.092614 0.004786 -0.011398 -0.016300 -0.118528 0.183058 0.112888 -0.197106 -0.010489 -0.005512 0.085455 0.005557 0.011091 0.074421 0.014068 -0.001286 0.077079 -0.002700 -0.003739 0.096869 -0.006780 -0.002672 0.143695 -0.044550 -0.005436 0.151481 -0.023965 -0.035338 0.149496 0.016950 0.006499 0.161075 0.000312 0.005148 0.032788 0.035547 -0.016802 -0.133655 0.004723 0.038173 -0.126371 -0.017502 -0.012857 -0.161008 -0.234551 -0.126042 -0.227191 -0.003027 0.092066 0.000230 0.089878 -0.051503 -0.000779 -0.004881 -0.007766 -0.123963 0.181409 0.115975 -0.199625 -0.012750 -0.007147 0.084112 0.005690 0.013705 0.075055 0.016937 -0.003057 0.077385 -0.003054 -0.004554 0.100975 -0.005130 -0.002501 0.098769 -0.059265 0.004690 0.138973 -0.022104 -0.053852 0.134830 0.032888 0.015404 0.158992 -0.034264 -0.023467 -0.175010 -0.003807 0.048945 -0.097825 0.035263 -0.032025 -0.090290 0.008272 0.010355 -0.097431 0.099355 0.050136 -0.102913 -0.049660 -0.203530 0.003070 -0.195682 0.047711 -0.004381 0.014152 0.015464 -0.123123 0.173162 0.123722 -0.181188 -0.013832 -0.007165 0.084046 0.005420 0.015498 0.075447 0.017839 -0.003270 0.077663 -0.002962 -0.003883 0.101826 -0.004362 -0.002093 0.064175 -0.061850 0.009949 0.112866 -0.019735 -0.057922 0.108360 0.038632 0.019798 0.129716 -0.037154 -0.025550 -0.139786 -0.005793 0.029231 -0.070865 0.017993 -0.021238 -0.067550 0.009745 0.009684 -0.049503 0.077867 0.038184 -0.114803 -0.044531 -0.133285 -0.044489 -0.128911 0.017342 -0.058771 -0.002731 0.003116 -0.116312 0.154365 0.111605 -0.092018 -0.016554 -0.007681 0.084979 0.004513 0.020427 0.077559 0.020610 -0.004798 0.079404 -0.002104 -0.002120 0.105778 -0.002435 -0.002163 -0.043843 -0.070016 0.026729 0.033658 -0.011649 -0.072068 0.027900 0.057265 0.033461 0.039050 -0.044719 -0.032001 -0.043247 -0.025243 -0.017888 0.014818 -0.028407 -0.007374 0.004991 0.020563 0.013655 0.077846 0.016844 -0.000652 -0.153667 -0.029875 0.106273 -0.209258 0.106499 -0.094004 -0.256735 -0.047045 -0.028093 -0.092129 0.051751 0.068296 0.252895 -0.015679 -0.008385 0.084956 0.005077 0.018561 0.077279 0.020373 -0.005239 0.079203 -0.002001 -0.003344 0.105053 -0.002443 -0.002861 -0.019767 -0.067825 0.022106 0.051089 -0.013152 -0.069629 0.045620 0.053419 0.029570 0.059192 -0.046452 -0.030345 -0.064900 -0.018946 -0.005902 -0.004295 -0.014576 -0.010346 -0.012808 0.017452 0.011255 0.048556 0.030743 0.008879 -0.145571 -0.033816 0.048152 -0.167164 0.051165 -0.066650 -0.207915 -0.041686 -0.021953 -0.100258 0.078347 0.086130 0.171728 -0.016006 -0.007819 0.085784 0.004602 0.020786 0.079404 0.020929 -0.005350 0.081075 -0.001164 -0.001529 0.106709 0.001790 0.000796 -0.047711 -0.069549 0.023687 0.023667 -0.013605 -0.070380 0.019297 0.055311 0.031689 0.019896 -0.006621 -0.011429 -0.077658 -0.012261 -0.034441 -0.011955 -0.037898 0.010971 -0.019018 -0.010209 -0.004743 0.009765 0.077590 0.032179 -0.030703 -0.016063 0.029596 -0.126751 0.024358 -0.036448 -0.147988 -0.037526 -0.025310 -0.018634 0.036322 0.047747 0.054819 -0.018507 -0.009622 0.087571 0.001795 0.022495 0.083714 0.020362 -0.008614 0.084853 -0.001018 -0.000725 0.109658 0.010016 0.006178 -0.109878 -0.075454 0.023657 -0.037737 -0.016858 -0.075212 -0.039571 0.056941 0.032784 -0.071674 0.064984 0.022562 -0.131245 0.008334 -0.091819 -0.029090 -0.075015 0.058234 -0.039604 -0.078921 -0.045380 -0.076193 0.150508 0.069902 0.166914 0.024700 -0.014381 -0.033287 -0.038079 0.033774 -0.015092 -0.035009 -0.032350 0.176880 0.001221 0.008518 -0.126221 -0.018159 -0.009045 0.086150 0.002251 0.021789 0.081318 0.019987 -0.007495 0.082627 -0.001634 -0.001081 0.107649 0.006325 0.004069 -0.087562 -0.073781 0.023655 -0.015668 -0.016146 -0.073488 -0.018448 0.055860 0.032365 -0.037931 0.040613 0.011203 -0.110881 -0.001224 -0.070498 -0.021642 -0.062654 0.038906 -0.031233 -0.054227 -0.030599 -0.043734 0.130262 0.059674 0.103655 0.007921 0.003202 -0.065050 -0.013958 0.005738 -0.067115 -0.034183 -0.027889 0.103313 0.012747 0.019494 -0.065448 -0.018828 -0.009774 0.085179 0.001360 0.022311 0.082896 0.019946 -0.008871 0.084082 -0.001542 -0.000958 0.109582 0.007287 0.006105 -0.141654 -0.069275 0.017735 -0.061838 -0.018367 -0.067450 -0.060468 0.046388 0.025982 -0.071128 0.020105 0.009575 0.003752 -0.056422 0.000096 0.017604 -0.023356 -0.049994 0.015582 -0.002131 -0.006056 -0.019460 0.008400 0.001144 0.051580 0.034121 0.061738 -0.056486 0.054578 0.003361 -0.047077 -0.007610 -0.015661 0.038816 0.005347 0.010716 -0.030963 -0.018869 -0.010179 0.084639 0.001242 0.022191 0.082850 0.020030 -0.009430 0.084040 -0.001422 -0.001163 0.109639 0.007571 0.006326 -0.154137 -0.068128 0.016104 -0.072659 -0.018804 -0.066304 -0.070304 0.044238 0.024257 -0.079039 0.015090 0.008416 0.025532 -0.068952 0.017061 0.027462 -0.013550 -0.070702 0.025385 0.008228 -0.001561 -0.012668 -0.020003 -0.010353 0.039234 0.040408 0.076280 -0.048478 0.069323 0.002447 -0.042159 -0.001416 -0.013754 0.025850 0.005014 0.010362 -0.025184 -0.018825 -0.009499 0.083635 0.001899 0.024179 0.082929 0.021378 -0.008777 0.083914 -0.000581 0.000158 0.108707 -0.003008 0.001531 -0.145335 -0.067623 0.018165 -0.090795 -0.016560 -0.066386 -0.088075 0.043677 0.023696 -0.081340 0.005877 0.003990 0.003119 -0.005690 0.002864 0.020162 0.001485 -0.013579 0.025491 -0.019825 -0.014435 -0.007633 0.007280 0.004644 0.028089 0.021797 0.003847 -0.009512 0.006778 0.022600 -0.000330 0.016010 0.005831 0.025611 0.005930 0.001171 -0.038637 -0.018812 -0.009702 0.083784 0.002062 0.024306 0.083399 0.021715 -0.008981 0.084360 -0.000355 0.000127 0.108878 -0.005883 -0.000165 -0.142537 -0.067511 0.018329 -0.095223 -0.015973 -0.066813 -0.092409 0.043544 0.023176 -0.081389 0.002238 0.002044 -0.002846 0.009172 -0.000548 0.017392 0.005604 -0.000742 0.023930 -0.028775 -0.018751 -0.005798 0.013996 0.008474 0.025848 0.017337 -0.014667 0.003111 -0.008328 0.027406 0.009988 0.019554 0.010100 0.025827 0.010416 0.006404 -0.046315 -0.018818 -0.009688 0.083920 0.002064 0.024346 0.083570 0.021740 -0.008976 0.084537 -0.000338 0.000155 0.109080 -0.006906 -0.000671 -0.141622 -0.067467 0.018458 -0.096894 -0.015767 -0.066860 -0.094052 0.043446 0.023043 -0.081464 0.002020 0.001231 -0.005206 0.014182 -0.001591 0.016171 0.006488 0.003103 0.023684 -0.031775 -0.020200 -0.005405 0.016800 0.010158 0.024867 0.016281 -0.021361 0.006054 -0.015500 0.029951 0.015321 0.021139 0.011749 0.026288 0.012411 0.007152 -0.048849 -0.018732 -0.010215 0.083967 0.002432 0.024210 0.083806 0.022280 -0.009438 0.084713 -0.000028 -0.000187 0.109655 -0.014902 -0.007591 -0.139783 -0.063178 0.018445 -0.094793 -0.013289 -0.064604 -0.093326 0.039866 0.020656 -0.075531 0.001875 0.003503 0.013061 0.005580 -0.002867 0.001291 0.002207 -0.001038 0.005077 0.009993 0.003531 0.013487 -0.015914 -0.008138 -0.012634 0.005155 0.015644 0.001088 0.019027 -0.002827 0.004324 0.013512 0.008069 -0.001377 0.004117 0.012847 0.016973 -0.018513 -0.010163 0.083912 0.002574 0.024138 0.083681 0.022359 -0.009397 0.084597 0.000122 -0.000193 0.109461 -0.013539 -0.006620 -0.140053 -0.063507 0.018442 -0.095176 -0.013378 -0.064901 -0.093507 0.040505 0.020921 -0.076456 0.002078 0.003383 0.010242 0.006819 -0.001962 0.003094 0.002642 -0.000092 0.008668 0.002918 -0.000724 0.009815 -0.010426 -0.005782 -0.005783 0.006048 0.010696 0.001726 0.013354 0.001023 0.006387 0.014432 0.008636 0.003477 0.005512 0.012594 0.005916 -0.018826 -0.010143 0.083786 0.002234 0.024289 0.083797 0.022068 -0.009415 0.084624 -0.000192 -0.000061 0.109653 -0.013612 -0.007980 -0.136016 -0.063232 0.018295 -0.090049 -0.013784 -0.064468 -0.090105 0.039841 0.021199 -0.072105 0.001663 -0.000258 -0.001806 0.004266 0.000468 -0.000918 0.002944 -0.001107 -0.001575 0.010010 0.004439 0.003445 0.006409 0.003933 0.003166 0.004800 -0.001517 0.008016 0.001215 0.006591 0.010389 0.009122 0.005031 0.001202 0.005074 0.010703 0.004495 -0.018950 -0.010214 0.083690 0.002104 0.024220 0.083754 0.021940 -0.009487 0.084543 -0.000334 -0.000134 0.109667 -0.013702 -0.008470 -0.134881 -0.063190 0.018173 -0.088527 -0.013942 -0.064426 -0.089084 0.039567 0.021172 -0.070816 0.001426 -0.000967 -0.004847 0.002586 0.000894 -0.003843 0.003565 -0.001537 -0.004443 0.011745 0.005643 0.002861 0.011137 0.006986 0.005426 0.004518 -0.004629 0.009686 -0.001438 0.008048 0.011627 0.008070 0.004187 0.001031 0.004899 0.010539 0.004155 -0.018929 -0.010206 0.083719 0.001994 0.024243 0.084030 0.021818 -0.009538 0.084747 -0.000381 -0.000032 0.109760 -0.011915 -0.008577 -0.131659 -0.062716 0.018065 -0.086782 -0.013824 -0.064243 -0.088126 0.039703 0.021305 -0.070424 0.001249 -0.001695 0.001263 0.005080 0.000656 -0.000928 0.004229 0.004529 -0.004540 0.006949 0.003819 0.001189 0.009764 0.005740 0.000123 0.003643 0.003389 0.003168 0.004006 0.001847 0.004041 0.004843 0.002249 0.000004 0.004489 0.008450 0.010415 -0.019016 -0.010144 0.083832 0.001896 0.024304 0.084162 0.021722 -0.009487 0.084856 -0.000469 0.000038 0.109859 -0.011086 -0.008536 -0.130177 -0.062585 0.018004 -0.086100 -0.013905 -0.064073 -0.087900 0.039701 0.021437 -0.070453 0.001155 -0.001955 0.004246 0.007116 0.000501 0.000163 0.004706 0.007878 -0.004655 0.004792 0.002181 0.000536 0.009500 0.005339 -0.001786 0.002862 0.006995 0.000594 0.006731 -0.001021 0.000508 0.002833 0.001835 -0.001012 0.004048 0.006702 0.013327 -0.018934 -0.010291 0.083799 0.001874 0.024158 0.084405 0.021679 -0.009680 0.084951 -0.000441 -0.000040 0.109954 -0.009354 -0.008782 -0.127140 -0.062116 0.017685 -0.084555 -0.013809 -0.064062 -0.087062 0.039901 0.021418 -0.070171 0.000531 -0.003142 0.009916 0.008564 0.000538 0.001943 0.005863 0.012782 -0.003717 -0.000677 -0.000795 -0.001382 0.009271 0.004319 -0.005456 0.003623 0.013852 -0.006374 0.010894 -0.004841 -0.007987 -0.001890 0.000798 -0.000286 0.005022 0.006084 0.019159 -0.019013 -0.010574 0.083551 0.001668 0.023792 0.084253 0.021415 -0.009993 0.084717 -0.000601 -0.000294 0.109743 -0.008279 -0.008599 -0.126806 -0.062015 0.017506 -0.083136 -0.013592 -0.064483 -0.085704 0.040127 0.021156 -0.069861 0.002555 -0.001076 0.007033 0.006044 0.001009 0.001794 0.005809 0.010819 -0.002540 -0.000244 -0.000203 -0.002707 0.012251 0.006406 -0.003746 0.004238 0.009863 -0.004219 0.008439 -0.002704 -0.006942 -0.003469 0.000294 -0.002307 0.004665 0.007081 0.016877 -0.018660 -0.010457 0.083618 0.001737 0.023747 0.084674 0.021375 -0.009956 0.084913 -0.000397 -0.000090 0.109994 -0.004339 -0.006933 -0.125810 -0.061276 0.017987 -0.078267 -0.012237 -0.064928 -0.080901 0.041763 0.021380 -0.068395 0.009465 0.003733 -0.001400 -0.002651 0.003995 0.002924 0.005563 0.004009 0.000752 0.003606 0.001899 -0.005051 0.020335 0.012192 0.004300 0.003688 -0.002347 0.001481 -0.002107 0.001994 -0.004045 -0.006170 -0.001789 -0.006401 0.000304 0.005563 -0.002383 -0.018622 -0.009833 0.083056 0.001247 0.024059 0.084859 0.020658 -0.009489 0.084623 -0.000666 0.000704 0.109806 0.002847 -0.003234 -0.124629 -0.060490 0.019294 -0.069043 -0.010231 -0.065414 -0.071747 0.044342 0.022153 -0.066041 0.023479 0.015765 -0.019471 -0.019510 0.012317 0.003441 0.001984 -0.011035 0.007971 0.006403 0.005228 -0.010596 0.030041 0.020108 0.023435 0.006322 -0.022044 0.016324 -0.017361 0.011796 0.004061 -0.015173 -0.006676 -0.017732 0.004731 -0.003700 -0.038316 -0.018617 -0.010571 0.083318 0.001749 0.023565 0.084452 0.021345 -0.010060 0.084635 -0.000392 -0.000200 0.109739 -0.002142 -0.006058 -0.125680 -0.061122 0.017996 -0.075694 -0.011689 -0.065427 -0.078329 0.042670 0.021316 -0.067874 0.013229 0.006880 -0.006008 -0.008993 0.006027 0.000785 0.004598 -0.001178 0.002695 0.003536 0.002716 -0.006347 0.022669 0.014038 0.010578 0.004301 -0.008498 0.004147 -0.005537 0.005510 -0.001364 -0.008722 -0.003164 -0.009261 0.003116 0.007107 -0.009792 -0.018501 -0.010225 0.083358 0.001684 0.023880 0.084765 0.021225 -0.009778 0.084802 -0.000366 0.000247 0.109843 -0.001333 -0.005272 -0.124832 -0.060282 0.018858 -0.074569 -0.010900 -0.065094 -0.077564 0.043277 0.021856 -0.067343 0.014149 0.007911 -0.004459 -0.006977 0.007297 0.001212 0.003942 -0.001710 0.002865 0.001797 0.003523 -0.006921 0.015001 0.010840 0.008910 0.004222 -0.003366 0.002456 -0.001545 0.002955 -0.003199 -0.006981 -0.001713 -0.007578 0.001589 -0.000208 -0.011747 -0.018582 -0.010387 0.083204 0.001590 0.023704 0.084648 0.021127 -0.009941 0.084653 -0.000452 0.000091 0.109674 -0.001170 -0.005281 -0.124833 -0.060155 0.018841 -0.074411 -0.010784 -0.065300 -0.077566 0.043387 0.021753 -0.067402 0.014208 0.008000 -0.004459 -0.006121 0.007515 0.000964 0.004350 -0.001593 0.002678 0.001169 0.003226 -0.007034 0.013136 0.010023 0.008314 0.003332 -0.001948 0.002356 0.000199 0.001957 -0.003352 -0.006044 -0.001329 -0.007471 0.000811 0.000670 -0.009965 -0.018713 -0.010353 0.082972 0.001384 0.023721 0.084457 0.020894 -0.009933 0.084431 -0.000614 0.000174 0.109415 -0.000769 -0.004896 -0.124894 -0.059827 0.019169 -0.074187 -0.010479 -0.065279 -0.077578 0.043631 0.021905 -0.067596 0.013788 0.008654 -0.003175 -0.004759 0.008141 0.000852 0.004067 -0.001370 0.002919 -0.000598 0.002068 -0.006854 0.008411 0.007357 0.008192 0.003417 0.001098 0.002336 0.003268 0.001741 -0.003875 -0.005382 -0.001213 -0.007786 0.002282 -0.000984 -0.009629 -0.018481 -0.010048 0.082784 0.001453 0.023972 0.084575 0.020914 -0.009690 0.084356 -0.000469 0.000547 0.109292 0.000375 -0.004016 -0.123944 -0.058815 0.020048 -0.072722 -0.009484 -0.065091 -0.076569 0.044533 0.022433 -0.066981 0.014014 0.008708 -0.001639 -0.002651 0.009989 0.000850 0.003531 -0.001865 0.002913 -0.004250 0.001898 -0.007974 -0.002174 0.001488 0.007201 0.003588 0.007463 0.000587 0.008106 -0.002480 -0.005692 -0.004639 -0.001015 -0.007076 0.004449 -0.002341 -0.009961 -0.018782 -0.010227 0.082765 0.001123 0.023774 0.084550 0.020564 -0.009875 0.084312 -0.000783 0.000384 0.109228 0.000445 -0.003927 -0.123568 -0.058853 0.020041 -0.072152 -0.009515 -0.065322 -0.076200 0.044519 0.022320 -0.066706 0.014134 0.008563 -0.000923 -0.001821 0.010335 0.001138 0.003306 -0.001304 0.003175 -0.004898 0.002018 -0.008525 -0.005572 -0.000004 0.006392 0.003706 0.009915 -0.000165 0.009862 -0.003679 -0.006212 -0.004423 -0.001180 -0.006628 0.006988 -0.001830 -0.010480 -0.018631 -0.010034 0.082666 0.001240 0.024022 0.084563 0.020718 -0.009725 0.084339 -0.000608 0.000627 0.109221 0.000167 -0.003825 -0.123498 -0.057743 0.021126 -0.072537 -0.008460 -0.064886 -0.076555 0.045468 0.023257 -0.066622 0.010980 0.008342 -0.001210 0.001432 0.008265 0.001578 0.002362 0.000541 0.001185 -0.004214 0.001634 -0.006340 -0.004997 0.001151 0.004016 0.002558 0.007883 -0.001728 0.005654 -0.002933 -0.006349 -0.002445 -0.000337 -0.004043 0.006518 -0.005108 -0.008685 -0.018769 -0.010180 0.082329 0.001007 0.023958 0.084395 0.020556 -0.009960 0.084200 -0.000738 0.000555 0.109072 -0.001308 -0.004432 -0.123125 -0.055465 0.023310 -0.073558 -0.006297 -0.064547 -0.077372 0.047176 0.024924 -0.066129 0.001965 0.006476 -0.001736 0.009106 0.004351 0.000964 0.002259 0.007818 -0.003339 -0.003868 -0.001241 0.000382 -0.000481 0.001774 0.000023 -0.001249 0.002152 -0.007302 -0.001146 -0.000655 -0.009052 0.003431 0.001260 0.002517 0.003822 -0.005563 -0.002270 -0.019004 -0.010632 0.082222 0.000740 0.023532 0.084380 0.020312 -0.010442 0.084195 -0.000965 0.000128 0.109066 -0.001877 -0.004974 -0.123138 -0.055045 0.023448 -0.073909 -0.005929 -0.064844 -0.077672 0.047443 0.024941 -0.066093 -0.000485 0.006546 -0.001684 0.011319 0.002861 0.001142 0.002152 0.009644 -0.004074 -0.003701 -0.001825 0.001255 0.000310 0.002222 -0.001195 -0.001357 0.000503 -0.008631 -0.003864 0.000650 -0.009333 0.004699 0.000986 0.004206 0.005255 -0.002745 -0.000736 -0.018952 -0.010783 0.082063 0.000717 0.023373 0.084371 0.020329 -0.010633 0.084201 -0.000915 -0.000041 0.109207 -0.001774 -0.004454 -0.125637 -0.054203 0.023743 -0.073735 -0.004684 -0.063749 -0.076763 0.048147 0.025350 -0.066646 -0.000659 0.004952 -0.002678 0.003113 0.003363 -0.000115 -0.000103 0.001883 -0.003182 0.005165 0.004513 0.002480 -0.000170 0.000022 -0.003073 0.000460 -0.000471 -0.006051 -0.004050 0.003150 -0.004803 0.002819 0.002652 0.000629 0.004760 -0.002872 -0.000270</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06091"
                           xFract="0.13690809"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.37158"
                           zFract="0.24918101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3492"
                           xFract="0.13690828"
                           y3="2.8566"
                           yFract="0.63690604"
                           z3="5.52985"
                           zFract="0.24918068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64717"
                           xFract="0.63690731"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.52985"
                           zFract="0.2491807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.63690751"
                           y3="2.8566"
                           yFract="0.63690604"
                           z3="5.68813"
                           zFract="0.24918083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21742"
                           xFract="0.28615114"
                           y3="1.28343"
                           yFract="0.28615288"
                           z3="7.66056"
                           zFract="0.3526504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50571"
                           xFract="0.28615133"
                           y3="3.52599"
                           yFract="0.78615288"
                           z3="7.81884"
                           zFract="0.35265054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80369"
                           xFract="0.7861523"
                           y3="1.28343"
                           yFract="0.28615288"
                           z3="7.81884"
                           zFract="0.35265053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09198"
                           xFract="0.78615249"
                           y3="3.52599"
                           yFract="0.78615288"
                           z3="7.97711"
                           zFract="0.3526502"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16136"
                           xFract="0.41379965"
                           y3="1.77723"
                           yFract="0.39625027"
                           z3="10.05756"
                           zFract="0.46211952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06069"
                           xFract="0.13687666"
                           y3="0.61394"
                           yFract="0.13688374"
                           z3="5.37623"
                           zFract="0.24940106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34905"
                           xFract="0.13690038"
                           y3="2.85641"
                           yFract="0.63686367"
                           z3="5.5325"
                           zFract="0.24930638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64695"
                           xFract="0.63686811"
                           y3="0.61401"
                           yFract="0.13689935"
                           z3="5.53242"
                           zFract="0.24930255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93521"
                           xFract="0.63687584"
                           y3="2.85645"
                           yFract="0.63687259"
                           z3="5.69103"
                           zFract="0.24931854"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21811"
                           xFract="0.28624678"
                           y3="1.28377"
                           yFract="0.28622869"
                           z3="7.66332"
                           zFract="0.35277798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5056"
                           xFract="0.28620337"
                           y3="3.52533"
                           yFract="0.78600573"
                           z3="7.8188"
                           zFract="0.35265008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80295"
                           xFract="0.7859848"
                           y3="1.28365"
                           yFract="0.28620193"
                           z3="7.81923"
                           zFract="0.35267068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09216"
                           xFract="0.78617619"
                           y3="3.52609"
                           yFract="0.78617517"
                           z3="7.97329"
                           zFract="0.3524694"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16215"
                           xFract="0.41389907"
                           y3="1.77771"
                           yFract="0.39635729"
                           z3="10.04454"
                           zFract="0.46150255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06006"
                           xFract="0.1367904"
                           y3="0.61362"
                           yFract="0.13681239"
                           z3="5.39019"
                           zFract="0.25006162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34861"
                           xFract="0.13687862"
                           y3="2.85584"
                           yFract="0.63673659"
                           z3="5.54043"
                           zFract="0.2496825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64628"
                           xFract="0.63674969"
                           y3="0.61391"
                           yFract="0.13687705"
                           z3="5.54012"
                           zFract="0.24966771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93445"
                           xFract="0.63678222"
                           y3="2.85597"
                           yFract="0.63676557"
                           z3="5.69971"
                           zFract="0.24973079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22016"
                           xFract="0.28652649"
                           y3="1.28482"
                           yFract="0.28646279"
                           z3="7.67161"
                           zFract="0.35316118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50528"
                           xFract="0.28636141"
                           y3="3.52335"
                           yFract="0.78556427"
                           z3="7.81869"
                           zFract="0.35264912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80074"
                           xFract="0.78548313"
                           y3="1.28432"
                           yFract="0.28635131"
                           z3="7.82043"
                           zFract="0.35273252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0927"
                           xFract="0.78624727"
                           y3="3.52639"
                           yFract="0.78624206"
                           z3="7.96183"
                           zFract="0.351927"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1645"
                           xFract="0.41419346"
                           y3="1.77915"
                           yFract="0.39667835"
                           z3="10.00548"
                           zFract="0.4596517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05878"
                           xFract="0.13661291"
                           y3="0.61299"
                           yFract="0.13667193"
                           z3="5.41811"
                           zFract="0.25138278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34774"
                           xFract="0.13683815"
                           y3="2.85469"
                           yFract="0.63648018"
                           z3="5.5563"
                           zFract="0.25043519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64495"
                           xFract="0.63651366"
                           y3="0.61372"
                           yFract="0.13683469"
                           z3="5.55551"
                           zFract="0.25039749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93292"
                           xFract="0.63659304"
                           y3="2.85501"
                           yFract="0.63655153"
                           z3="5.71709"
                           zFract="0.25055627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22427"
                           xFract="0.28708784"
                           y3="1.28692"
                           yFract="0.28693101"
                           z3="7.68819"
                           zFract="0.35392755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50464"
                           xFract="0.28667526"
                           y3="3.51941"
                           yFract="0.78468581"
                           z3="7.81847"
                           zFract="0.35264717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79631"
                           xFract="0.78447675"
                           y3="1.28567"
                           yFract="0.28665231"
                           z3="7.82282"
                           zFract="0.35285574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09379"
                           xFract="0.78639136"
                           y3="3.52699"
                           yFract="0.78637584"
                           z3="7.93889"
                           zFract="0.35084125"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1692"
                           xFract="0.41478225"
                           y3="1.78203"
                           yFract="0.39732047"
                           z3="9.92737"
                           zFract="0.45595048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05623"
                           xFract="0.13625986"
                           y3="0.61173"
                           yFract="0.136391"
                           z3="5.47396"
                           zFract="0.25402555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34599"
                           xFract="0.13675527"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.58803"
                           zFract="0.25194014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64228"
                           xFract="0.6360419"
                           y3="0.61332"
                           yFract="0.13674551"
                           z3="5.5863"
                           zFract="0.2518576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92988"
                           xFract="0.63621745"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.75184"
                           zFract="0.25220668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23249"
                           xFract="0.28821276"
                           y3="1.2911"
                           yFract="0.28786298"
                           z3="7.72134"
                           zFract="0.35545986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50335"
                           xFract="0.28730215"
                           y3="3.51152"
                           yFract="0.78292666"
                           z3="7.81804"
                           zFract="0.3526438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78746"
                           xFract="0.78246703"
                           y3="1.28836"
                           yFract="0.28725207"
                           z3="7.82759"
                           zFract="0.35310169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09597"
                           xFract="0.78667732"
                           y3="3.52821"
                           yFract="0.78664785"
                           z3="7.89303"
                           zFract="0.34867064"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1786"
                           xFract="0.41596094"
                           y3="1.78778"
                           yFract="0.39860249"
                           z3="9.77115"
                           zFract="0.44854804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05682"
                           xFract="0.13629285"
                           y3="0.61246"
                           yFract="0.13655376"
                           z3="5.48346"
                           zFract="0.25447055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34846"
                           xFract="0.1374949"
                           y3="2.85003"
                           yFract="0.63544119"
                           z3="5.58271"
                           zFract="0.25168612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64173"
                           xFract="0.63556018"
                           y3="0.6167"
                           yFract="0.13749911"
                           z3="5.58124"
                           zFract="0.25161497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92812"
                           xFract="0.63602712"
                           y3="2.85175"
                           yFract="0.63582468"
                           z3="5.74492"
                           zFract="0.25188774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21472"
                           xFract="0.28582573"
                           y3="1.28166"
                           yFract="0.28575824"
                           z3="7.71017"
                           zFract="0.35500024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50398"
                           xFract="0.28631221"
                           y3="3.52153"
                           yFract="0.78515848"
                           z3="7.81805"
                           zFract="0.35262574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7971"
                           xFract="0.78482495"
                           y3="1.28391"
                           yFract="0.2862599"
                           z3="7.82819"
                           zFract="0.35310959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09556"
                           xFract="0.78667913"
                           y3="3.52748"
                           yFract="0.78648509"
                           z3="7.88366"
                           zFract="0.34823125"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18848"
                           xFract="0.41719355"
                           y3="1.79388"
                           yFract="0.39996254"
                           z3="9.74961"
                           zFract="0.44749374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           xFract="0.13637166"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.50567"
                           zFract="0.25551088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35424"
                           xFract="0.1392254"
                           y3="2.84451"
                           yFract="0.63421046"
                           z3="5.57028"
                           zFract="0.25109259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64043"
                           xFract="0.63443368"
                           y3="0.62458"
                           yFract="0.13925603"
                           z3="5.56943"
                           zFract="0.25104872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92402"
                           xFract="0.63558654"
                           y3="2.84858"
                           yFract="0.6351179"
                           z3="5.72876"
                           zFract="0.25114293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17321"
                           xFract="0.28025068"
                           y3="1.2596"
                           yFract="0.28083975"
                           z3="7.68407"
                           zFract="0.35392626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50546"
                           xFract="0.28399837"
                           y3="3.54494"
                           yFract="0.79037796"
                           z3="7.81809"
                           zFract="0.35258425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81964"
                           xFract="0.79033653"
                           y3="1.27352"
                           yFract="0.28394335"
                           z3="7.82958"
                           zFract="0.35312744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0946"
                           xFract="0.78668234"
                           y3="3.52578"
                           yFract="0.78610606"
                           z3="7.86177"
                           zFract="0.34720475"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.21158"
                           xFract="0.42007903"
                           y3="1.80811"
                           yFract="0.40313526"
                           z3="9.69927"
                           zFract="0.44502981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0561"
                           xFract="0.13609923"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.49931"
                           zFract="0.25521913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35565"
                           xFract="0.13927809"
                           y3="2.84649"
                           yFract="0.63465192"
                           z3="5.55943"
                           zFract="0.25057364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64265"
                           xFract="0.63486842"
                           y3="0.62453"
                           yFract="0.13924488"
                           z3="5.55931"
                           zFract="0.25056525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92343"
                           xFract="0.63549025"
                           y3="2.84842"
                           yFract="0.63508223"
                           z3="5.71684"
                           zFract="0.25058287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16834"
                           xFract="0.27961903"
                           y3="1.25681"
                           yFract="0.2802177"
                           z3="7.66883"
                           zFract="0.35322641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50224"
                           xFract="0.28427657"
                           y3="3.53683"
                           yFract="0.78856976"
                           z3="7.81832"
                           zFract="0.35261793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81186"
                           xFract="0.78878023"
                           y3="1.27399"
                           yFract="0.28404814"
                           z3="7.82967"
                           zFract="0.35315335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09537"
                           xFract="0.78676012"
                           y3="3.52642"
                           yFract="0.78624875"
                           z3="7.84628"
                           zFract="0.34647111"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23111"
                           xFract="0.42237873"
                           y3="1.8214"
                           yFract="0.40609839"
                           z3="9.67115"
                           zFract="0.44362542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0500"
                           xFract="0.13531309"
                           y3="0.60941"
                           yFract="0.13587373"
                           z3="5.48095"
                           zFract="0.25437698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35974"
                           xFract="0.13943353"
                           y3="2.85221"
                           yFract="0.63592724"
                           z3="5.52811"
                           zFract="0.24907556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64905"
                           xFract="0.63611906"
                           y3="0.62441"
                           yFract="0.13921813"
                           z3="5.53011"
                           zFract="0.24917021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92171"
                           xFract="0.63521214"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.68244"
                           zFract="0.24896671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15427"
                           xFract="0.27779183"
                           y3="1.24877"
                           yFract="0.2784251"
                           z3="7.62484"
                           zFract="0.35120633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49294"
                           xFract="0.28507746"
                           y3="3.51343"
                           yFract="0.78335251"
                           z3="7.8190"
                           zFract="0.35271591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78938"
                           xFract="0.78428648"
                           y3="1.27532"
                           yFract="0.28434468"
                           z3="7.82992"
                           zFract="0.35322778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09756"
                           xFract="0.78697916"
                           y3="3.52826"
                           yFract="0.786659"
                           z3="7.80157"
                           zFract="0.34435366"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28748"
                           xFract="0.42901635"
                           y3="1.85976"
                           yFract="0.41465111"
                           z3="9.58999"
                           zFract="0.43957203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05129"
                           xFract="0.13547918"
                           y3="0.61016"
                           yFract="0.13604095"
                           z3="5.48483"
                           zFract="0.25455494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35888"
                           xFract="0.13940054"
                           y3="2.85101"
                           yFract="0.63565969"
                           z3="5.53472"
                           zFract="0.2493917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6477"
                           xFract="0.63585584"
                           y3="0.62443"
                           yFract="0.13922258"
                           z3="5.53628"
                           zFract="0.24946499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92207"
                           xFract="0.63527064"
                           y3="2.84803"
                           yFract="0.63499527"
                           z3="5.6897"
                           zFract="0.24930781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15724"
                           xFract="0.27817832"
                           y3="1.25046"
                           yFract="0.2788019"
                           z3="7.63413"
                           zFract="0.35163295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4949"
                           xFract="0.28490774"
                           y3="3.51837"
                           yFract="0.78445393"
                           z3="7.81886"
                           zFract="0.3526954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79413"
                           xFract="0.78523589"
                           y3="1.27504"
                           yFract="0.28428225"
                           z3="7.82986"
                           zFract="0.35321171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0971"
                           xFract="0.78693354"
                           y3="3.52787"
                           yFract="0.78657204"
                           z3="7.81101"
                           zFract="0.34480074"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.27558"
                           xFract="0.42761533"
                           y3="1.85166"
                           yFract="0.41284514"
                           z3="9.60712"
                           zFract="0.44042757"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04448"
                           xFract="0.13464129"
                           y3="0.60585"
                           yFract="0.13508"
                           z3="5.47238"
                           zFract="0.25399478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35807"
                           xFract="0.139124"
                           y3="2.85209"
                           yFract="0.63590049"
                           z3="5.52488"
                           zFract="0.24892828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64805"
                           xFract="0.63605012"
                           y3="0.62329"
                           yFract="0.13896841"
                           z3="5.52616"
                           zFract="0.24898873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92342"
                           xFract="0.6354139"
                           y3="2.84909"
                           yFract="0.63523161"
                           z3="5.6846"
                           zFract="0.24906168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15632"
                           xFract="0.2781615"
                           y3="1.24901"
                           yFract="0.27847861"
                           z3="7.60536"
                           zFract="0.35028154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48849"
                           xFract="0.28387397"
                           y3="3.51652"
                           yFract="0.78404145"
                           z3="7.80115"
                           zFract="0.35188197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79288"
                           xFract="0.7857439"
                           y3="1.26829"
                           yFract="0.28277727"
                           z3="7.80766"
                           zFract="0.35217987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09329"
                           xFract="0.78639687"
                           y3="3.52607"
                           yFract="0.78617072"
                           z3="7.78688"
                           zFract="0.34367702"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30086"
                           xFract="0.43020148"
                           y3="1.87238"
                           yFract="0.41746486"
                           z3="9.60121"
                           zFract="0.44004137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03015"
                           xFract="0.13287933"
                           y3="0.59677"
                           yFract="0.13305553"
                           z3="5.44613"
                           zFract="0.25281362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35638"
                           xFract="0.13854405"
                           y3="2.85437"
                           yFract="0.63640884"
                           z3="5.50414"
                           zFract="0.24795147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6488"
                           xFract="0.63646389"
                           y3="0.62087"
                           yFract="0.13842885"
                           z3="5.50484"
                           zFract="0.24798537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92628"
                           xFract="0.63571805"
                           y3="2.85133"
                           yFract="0.63573104"
                           z3="5.67385"
                           zFract="0.24854283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15438"
                           xFract="0.27812851"
                           y3="1.24593"
                           yFract="0.2777919"
                           z3="7.54472"
                           zFract="0.34743313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47499"
                           xFract="0.28169717"
                           y3="3.51262"
                           yFract="0.78317191"
                           z3="7.76384"
                           zFract="0.35016829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79025"
                           xFract="0.78681252"
                           y3="1.25409"
                           yFract="0.27961125"
                           z3="7.76087"
                           zFract="0.35000505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08526"
                           xFract="0.78526536"
                           y3="3.52228"
                           yFract="0.7853257"
                           z3="7.73602"
                           zFract="0.34130849"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35413"
                           xFract="0.43565226"
                           y3="1.91603"
                           yFract="0.42719704"
                           z3="9.58876"
                           zFract="0.43922774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03536"
                           xFract="0.13352007"
                           y3="0.60007"
                           yFract="0.13379129"
                           z3="5.45568"
                           zFract="0.25324335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35699"
                           xFract="0.13875417"
                           y3="2.85354"
                           yFract="0.63622378"
                           z3="5.51169"
                           zFract="0.24830708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64853"
                           xFract="0.63631395"
                           y3="0.62175"
                           yFract="0.13862505"
                           z3="5.5126"
                           zFract="0.24835056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92524"
                           xFract="0.63560694"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.67776"
                           zFract="0.24873154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15508"
                           xFract="0.27813945"
                           y3="1.24705"
                           yFract="0.27804161"
                           z3="7.56679"
                           zFract="0.34846983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4799"
                           xFract="0.2824887"
                           y3="3.51404"
                           yFract="0.78348851"
                           z3="7.77742"
                           zFract="0.35079204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7912"
                           xFract="0.78642199"
                           y3="1.25926"
                           yFract="0.28076395"
                           z3="7.7779"
                           zFract="0.35079663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08818"
                           xFract="0.78567662"
                           y3="3.52366"
                           yFract="0.78563338"
                           z3="7.75453"
                           zFract="0.3421705"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33474"
                           xFract="0.43366839"
                           y3="1.90014"
                           yFract="0.42365422"
                           z3="9.59329"
                           zFract="0.43952382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0363"
                           xFract="0.13385507"
                           y3="0.59869"
                           yFract="0.13348361"
                           z3="5.43224"
                           zFract="0.25213776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35628"
                           xFract="0.1395998"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.50213"
                           zFract="0.24787316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64025"
                           xFract="0.6342123"
                           y3="0.62626"
                           yFract="0.1396306"
                           z3="5.50155"
                           zFract="0.24784592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91878"
                           xFract="0.6347412"
                           y3="2.84707"
                           yFract="0.63478123"
                           z3="5.66839"
                           zFract="0.24831415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17216"
                           xFract="0.28064964"
                           y3="1.25418"
                           yFract="0.27963131"
                           z3="7.56152"
                           zFract="0.34816016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47667"
                           xFract="0.28195421"
                           y3="3.51323"
                           yFract="0.78330792"
                           z3="7.75667"
                           zFract="0.34982436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78847"
                           xFract="0.7863118"
                           y3="1.2555"
                           yFract="0.27992562"
                           z3="7.75385"
                           zFract="0.34967684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08098"
                           xFract="0.78483996"
                           y3="3.51866"
                           yFract="0.78451859"
                           z3="7.75233"
                           zFract="0.34209589"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35348"
                           xFract="0.43544885"
                           y3="1.91673"
                           yFract="0.42735311"
                           z3="9.58043"
                           zFract="0.43883569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03651"
                           xFract="0.13392898"
                           y3="0.59839"
                           yFract="0.13341672"
                           z3="5.42708"
                           zFract="0.25189436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35613"
                           xFract="0.13978737"
                           y3="2.84274"
                           yFract="0.63381582"
                           z3="5.50002"
                           zFract="0.24777736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63843"
                           xFract="0.63374938"
                           y3="0.62726"
                           yFract="0.13985356"
                           z3="5.49911"
                           zFract="0.24773446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91736"
                           xFract="0.63455108"
                           y3="2.84631"
                           yFract="0.63461178"
                           z3="5.66632"
                           zFract="0.24822191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17593"
                           xFract="0.28120412"
                           y3="1.25575"
                           yFract="0.27998136"
                           z3="7.56036"
                           zFract="0.34809196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47596"
                           xFract="0.28183694"
                           y3="3.51305"
                           yFract="0.78326778"
                           z3="7.7521"
                           zFract="0.34961123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78786"
                           xFract="0.78628605"
                           y3="1.25467"
                           yFract="0.27974056"
                           z3="7.74855"
                           zFract="0.34943009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07939"
                           xFract="0.78465474"
                           y3="3.51756"
                           yFract="0.78427333"
                           z3="7.75184"
                           zFract="0.34207922"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3576"
                           xFract="0.43583999"
                           y3="1.92038"
                           yFract="0.42816692"
                           z3="9.57759"
                           zFract="0.4386838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03896"
                           xFract="0.13431934"
                           y3="0.59914"
                           yFract="0.13358394"
                           z3="5.4231"
                           zFract="0.25169838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34612"
                           xFract="0.13790213"
                           y3="2.84229"
                           yFract="0.63371549"
                           z3="5.50082"
                           zFract="0.24784471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63382"
                           xFract="0.63380993"
                           y3="0.61869"
                           yFract="0.1379428"
                           z3="5.49913"
                           zFract="0.24776302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91643"
                           xFract="0.634519"
                           y3="2.84498"
                           yFract="0.63431525"
                           z3="5.66149"
                           zFract="0.24799909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17863"
                           xFract="0.28163282"
                           y3="1.25659"
                           yFract="0.28016865"
                           z3="7.56421"
                           zFract="0.3482643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48064"
                           xFract="0.2815689"
                           y3="3.52361"
                           yFract="0.78562224"
                           z3="7.73849"
                           zFract="0.34893839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79681"
                           xFract="0.78811297"
                           y3="1.2538"
                           yFract="0.27954659"
                           z3="7.73477"
                           zFract="0.348756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07685"
                           xFract="0.78456017"
                           y3="3.51399"
                           yFract="0.78347737"
                           z3="7.7548"
                           zFract="0.34223207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36439"
                           xFract="0.43639192"
                           y3="1.92723"
                           yFract="0.42969419"
                           z3="9.56985"
                           zFract="0.43828783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0396"
                           xFract="0.13442197"
                           y3="0.59933"
                           yFract="0.1336263"
                           z3="5.42205"
                           zFract="0.25164671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34347"
                           xFract="0.13740313"
                           y3="2.84217"
                           yFract="0.63368873"
                           z3="5.50103"
                           zFract="0.24786246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6326"
                           xFract="0.63382507"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.49914"
                           zFract="0.24777078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91619"
                           xFract="0.63451258"
                           y3="2.84462"
                           yFract="0.63423498"
                           z3="5.66021"
                           zFract="0.24794003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17934"
                           xFract="0.28174565"
                           y3="1.25681"
                           yFract="0.2802177"
                           z3="7.56523"
                           zFract="0.34830997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48188"
                           xFract="0.28149877"
                           y3="3.5264"
                           yFract="0.78624429"
                           z3="7.73489"
                           zFract="0.34876041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79918"
                           xFract="0.7885967"
                           y3="1.25357"
                           yFract="0.27949531"
                           z3="7.73112"
                           zFract="0.34857745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07618"
                           xFract="0.78453615"
                           y3="3.51304"
                           yFract="0.78326555"
                           z3="7.75558"
                           zFract="0.34227237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36619"
                           xFract="0.43653889"
                           y3="1.92904"
                           yFract="0.43009775"
                           z3="9.5678"
                           zFract="0.43818296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03981"
                           xFract="0.1344548"
                           y3="0.5994"
                           yFract="0.13364191"
                           z3="5.42171"
                           zFract="0.25162996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34263"
                           xFract="0.13724518"
                           y3="2.84213"
                           yFract="0.63367981"
                           z3="5.50109"
                           zFract="0.24786778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63222"
                           xFract="0.63383157"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.49914"
                           zFract="0.24777308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91611"
                           xFract="0.63450933"
                           y3="2.84451"
                           yFract="0.63421046"
                           z3="5.6598"
                           zFract="0.24792111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17957"
                           xFract="0.28178234"
                           y3="1.25688"
                           yFract="0.2802333"
                           z3="7.56556"
                           zFract="0.34832475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48227"
                           xFract="0.28147643"
                           y3="3.52728"
                           yFract="0.7864405"
                           z3="7.73375"
                           zFract="0.34870407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79993"
                           xFract="0.78874948"
                           y3="1.2535"
                           yFract="0.2794797"
                           z3="7.72997"
                           zFract="0.34852118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07597"
                           xFract="0.78452887"
                           y3="3.51274"
                           yFract="0.78319867"
                           z3="7.75583"
                           zFract="0.34228526"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36675"
                           xFract="0.43658384"
                           y3="1.92961"
                           yFract="0.43022483"
                           z3="9.56715"
                           zFract="0.43814974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04096"
                           xFract="0.13462826"
                           y3="0.59984"
                           yFract="0.13374001"
                           z3="5.41955"
                           zFract="0.25152406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34133"
                           xFract="0.13703828"
                           y3="2.84173"
                           yFract="0.63359063"
                           z3="5.50382"
                           zFract="0.24800092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63161"
                           xFract="0.63398908"
                           y3="0.61323"
                           yFract="0.13672544"
                           z3="5.50274"
                           zFract="0.24794872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91097"
                           xFract="0.63390767"
                           y3="2.84098"
                           yFract="0.63342341"
                           z3="5.65731"
                           zFract="0.24782444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18305"
                           xFract="0.28225077"
                           y3="1.25872"
                           yFract="0.28064355"
                           z3="7.57066"
                           zFract="0.3485521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48636"
                           xFract="0.28222161"
                           y3="3.52769"
                           yFract="0.78653191"
                           z3="7.72998"
                           zFract="0.34851383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80066"
                           xFract="0.7884197"
                           y3="1.25774"
                           yFract="0.28042505"
                           z3="7.72754"
                           zFract="0.34839742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0783"
                           xFract="0.78491824"
                           y3="3.51329"
                           yFract="0.78332129"
                           z3="7.76083"
                           zFract="0.34251337"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37098"
                           xFract="0.43701846"
                           y3="1.93306"
                           yFract="0.43099404"
                           z3="9.55707"
                           zFract="0.43765651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04077"
                           xFract="0.1345993"
                           y3="0.59977"
                           yFract="0.1337244"
                           z3="5.4199"
                           zFract="0.25154123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34154"
                           xFract="0.1370711"
                           y3="2.8418"
                           yFract="0.63360624"
                           z3="5.50337"
                           zFract="0.24797898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63171"
                           xFract="0.63396287"
                           y3="0.61364"
                           yFract="0.13681685"
                           z3="5.50215"
                           zFract="0.24791993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91181"
                           xFract="0.63400565"
                           y3="2.84156"
                           yFract="0.63355273"
                           z3="5.65772"
                           zFract="0.24784038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18248"
                           xFract="0.28217389"
                           y3="1.25842"
                           yFract="0.28057666"
                           z3="7.56982"
                           zFract="0.34851464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48568"
                           xFract="0.28209792"
                           y3="3.52762"
                           yFract="0.7865163"
                           z3="7.7306"
                           zFract="0.34854514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80054"
                           xFract="0.78847314"
                           y3="1.25705"
                           yFract="0.28027121"
                           z3="7.72794"
                           zFract="0.34841778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07792"
                           xFract="0.78485477"
                           y3="3.5132"
                           yFract="0.78330123"
                           z3="7.76001"
                           zFract="0.34247595"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37029"
                           xFract="0.43694726"
                           y3="1.9325"
                           yFract="0.43086919"
                           z3="9.55872"
                           zFract="0.43773723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04124"
                           xFract="0.13462797"
                           y3="0.60033"
                           yFract="0.13384926"
                           z3="5.42109"
                           zFract="0.25159505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34235"
                           xFract="0.13726657"
                           y3="2.84145"
                           yFract="0.6335282"
                           z3="5.50423"
                           zFract="0.24801778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63201"
                           xFract="0.63406307"
                           y3="0.61326"
                           yFract="0.13673213"
                           z3="5.50395"
                           zFract="0.24800457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91149"
                           xFract="0.63401265"
                           y3="2.84094"
                           yFract="0.63341449"
                           z3="5.6588"
                           zFract="0.24789326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18146"
                           xFract="0.28204111"
                           y3="1.25784"
                           yFract="0.28044735"
                           z3="7.56972"
                           zFract="0.34851384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48717"
                           xFract="0.28220495"
                           y3="3.52925"
                           yFract="0.78687973"
                           z3="7.7303"
                           zFract="0.34852397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80261"
                           xFract="0.78878781"
                           y3="1.25782"
                           yFract="0.28044289"
                           z3="7.72852"
                           zFract="0.34843787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08038"
                           xFract="0.78518043"
                           y3="3.51455"
                           yFract="0.78360222"
                           z3="7.76126"
                           zFract="0.34252553"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37171"
                           xFract="0.43696079"
                           y3="1.93485"
                           yFract="0.43139314"
                           z3="9.55811"
                           zFract="0.43770045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04137"
                           xFract="0.13463644"
                           y3="0.60048"
                           yFract="0.13388271"
                           z3="5.42141"
                           zFract="0.25160951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34257"
                           xFract="0.1373191"
                           y3="2.84136"
                           yFract="0.63350813"
                           z3="5.50446"
                           zFract="0.24802814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63209"
                           xFract="0.63408965"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.50443"
                           zFract="0.24802714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9114"
                           xFract="0.63401413"
                           y3="2.84077"
                           yFract="0.63337659"
                           z3="5.65908"
                           zFract="0.247907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18119"
                           xFract="0.28200668"
                           y3="1.25768"
                           yFract="0.28041167"
                           z3="7.56969"
                           zFract="0.34851347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48757"
                           xFract="0.28223453"
                           y3="3.52968"
                           yFract="0.7869756"
                           z3="7.73022"
                           zFract="0.34851833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80316"
                           xFract="0.78887082"
                           y3="1.25803"
                           yFract="0.28048971"
                           z3="7.72867"
                           zFract="0.348443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08104"
                           xFract="0.78526804"
                           y3="3.51491"
                           yFract="0.78368249"
                           z3="7.76159"
                           zFract="0.34253859"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3721"
                           xFract="0.43696622"
                           y3="1.93548"
                           yFract="0.4315336"
                           z3="9.55795"
                           zFract="0.43769073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04185"
                           xFract="0.13470814"
                           y3="0.60067"
                           yFract="0.13392507"
                           z3="5.42139"
                           zFract="0.25160686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34341"
                           xFract="0.13748927"
                           y3="2.84129"
                           yFract="0.63349253"
                           z3="5.5044"
                           zFract="0.248023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63278"
                           xFract="0.63427191"
                           y3="0.61272"
                           yFract="0.13661173"
                           z3="5.50483"
                           zFract="0.24804474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91291"
                           xFract="0.63425496"
                           y3="2.84123"
                           yFract="0.63347915"
                           z3="5.66012"
                           zFract="0.24795091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1822"
                           xFract="0.28212753"
                           y3="1.25835"
                           yFract="0.28056106"
                           z3="7.57042"
                           zFract="0.34854385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48908"
                           xFract="0.28249535"
                           y3="3.52996"
                           yFract="0.78703803"
                           z3="7.73144"
                           zFract="0.34857102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80415"
                           xFract="0.78888451"
                           y3="1.25963"
                           yFract="0.28084644"
                           z3="7.73069"
                           zFract="0.34853271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08362"
                           xFract="0.78561357"
                           y3="3.51629"
                           yFract="0.78399017"
                           z3="7.76246"
                           zFract="0.34256986"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37363"
                           xFract="0.43694215"
                           y3="1.93836"
                           yFract="0.43217573"
                           z3="9.55819"
                           zFract="0.43769282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04207"
                           xFract="0.13474179"
                           y3="0.60075"
                           yFract="0.1339429"
                           z3="5.42139"
                           zFract="0.25160609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34379"
                           xFract="0.13756607"
                           y3="2.84126"
                           yFract="0.63348584"
                           z3="5.50437"
                           zFract="0.24802054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63309"
                           xFract="0.63435406"
                           y3="0.61252"
                           yFract="0.13656714"
                           z3="5.50501"
                           zFract="0.24805267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91359"
                           xFract="0.63436422"
                           y3="2.84143"
                           yFract="0.63352374"
                           z3="5.66059"
                           zFract="0.24797078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18267"
                           xFract="0.28218397"
                           y3="1.25866"
                           yFract="0.28063017"
                           z3="7.57075"
                           zFract="0.34855754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48977"
                           xFract="0.28261542"
                           y3="3.53008"
                           yFract="0.78706478"
                           z3="7.7320"
                           zFract="0.34859524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80459"
                           xFract="0.7888885"
                           y3="1.26036"
                           yFract="0.2810092"
                           z3="7.7316"
                           zFract="0.34857313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08479"
                           xFract="0.78576979"
                           y3="3.51692"
                           yFract="0.78413064"
                           z3="7.76285"
                           zFract="0.34258382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37432"
                           xFract="0.43693006"
                           y3="1.93967"
                           yFract="0.4324678"
                           z3="9.55831"
                           zFract="0.4376943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0425"
                           xFract="0.13480604"
                           y3="0.60092"
                           yFract="0.13398081"
                           z3="5.42137"
                           zFract="0.25160363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34456"
                           xFract="0.1377227"
                           y3="2.84119"
                           yFract="0.63347023"
                           z3="5.50431"
                           zFract="0.24801561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63372"
                           xFract="0.63452028"
                           y3="0.61212"
                           yFract="0.13647795"
                           z3="5.50537"
                           zFract="0.24806849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91496"
                           xFract="0.63458243"
                           y3="2.84185"
                           yFract="0.63361738"
                           z3="5.66153"
                           zFract="0.24801044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18359"
                           xFract="0.28229408"
                           y3="1.25927"
                           yFract="0.28076618"
                           z3="7.57141"
                           zFract="0.34858499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49114"
                           xFract="0.28285252"
                           y3="3.53033"
                           yFract="0.78712052"
                           z3="7.73311"
                           zFract="0.3486432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80549"
                           xFract="0.78889924"
                           y3="1.26183"
                           yFract="0.28133695"
                           z3="7.73343"
                           zFract="0.34865436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08715"
                           xFract="0.78608611"
                           y3="3.51818"
                           yFract="0.78441157"
                           z3="7.76364"
                           zFract="0.34261215"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37572"
                           xFract="0.43690974"
                           y3="1.94229"
                           yFract="0.43305196"
                           z3="9.55853"
                           zFract="0.43769626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04283"
                           xFract="0.13487983"
                           y3="0.60083"
                           yFract="0.13396074"
                           z3="5.42198"
                           zFract="0.25163159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3456"
                           xFract="0.13792488"
                           y3="2.84118"
                           yFract="0.633468"
                           z3="5.5044"
                           zFract="0.24801686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6345"
                           xFract="0.63461221"
                           y3="0.61265"
                           yFract="0.13659612"
                           z3="5.50538"
                           zFract="0.24806583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91583"
                           xFract="0.63472619"
                           y3="2.84207"
                           yFract="0.63366643"
                           z3="5.66207"
                           zFract="0.24803302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18479"
                           xFract="0.28245055"
                           y3="1.25995"
                           yFract="0.28091779"
                           z3="7.57151"
                           zFract="0.3485851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49228"
                           xFract="0.28295852"
                           y3="3.53136"
                           yFract="0.78735017"
                           z3="7.73345"
                           zFract="0.34865422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80677"
                           xFract="0.7890734"
                           y3="1.26249"
                           yFract="0.28148411"
                           z3="7.73415"
                           zFract="0.34868351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08859"
                           xFract="0.78626677"
                           y3="3.51906"
                           yFract="0.78460777"
                           z3="7.76415"
                           zFract="0.34263057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37695"
                           xFract="0.43691319"
                           y3="1.9444"
                           yFract="0.4335224"
                           z3="9.55988"
                           zFract="0.43775283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04379"
                           xFract="0.13509319"
                           y3="0.60058"
                           yFract="0.133905"
                           z3="5.42381"
                           zFract="0.25171552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34872"
                           xFract="0.13853028"
                           y3="2.84116"
                           yFract="0.63346354"
                           z3="5.50465"
                           zFract="0.24801968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63684"
                           xFract="0.6348869"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.5054"
                           zFract="0.24805734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91843"
                           xFract="0.63515444"
                           y3="2.84274"
                           yFract="0.63381582"
                           z3="5.66367"
                           zFract="0.24809984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18836"
                           xFract="0.28291639"
                           y3="1.26197"
                           yFract="0.28136817"
                           z3="7.57179"
                           zFract="0.34858463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49568"
                           xFract="0.28327377"
                           y3="3.53444"
                           yFract="0.78803689"
                           z3="7.73447"
                           zFract="0.34868736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81059"
                           xFract="0.78958979"
                           y3="1.26449"
                           yFract="0.28193003"
                           z3="7.73629"
                           zFract="0.34877005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0929"
                           xFract="0.7868057"
                           y3="3.52171"
                           yFract="0.78519861"
                           z3="7.76566"
                           zFract="0.34268491"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38066"
                           xFract="0.4369252"
                           y3="1.95075"
                           yFract="0.4349382"
                           z3="9.56391"
                           zFract="0.43792154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04572"
                           xFract="0.13552296"
                           y3="0.60007"
                           yFract="0.13379129"
                           z3="5.42747"
                           zFract="0.25188337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.13974525"
                           y3="2.8411"
                           yFract="0.63345016"
                           z3="5.50516"
                           zFract="0.24802579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64152"
                           xFract="0.63543628"
                           y3="0.61745"
                           yFract="0.13766633"
                           z3="5.50545"
                           zFract="0.24804085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92362"
                           xFract="0.63600788"
                           y3="2.84409"
                           yFract="0.63411681"
                           z3="5.66689"
                           zFract="0.24823443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19551"
                           xFract="0.28384889"
                           y3="1.26602"
                           yFract="0.28227115"
                           z3="7.57237"
                           zFract="0.34858458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5025"
                           xFract="0.28390591"
                           y3="3.54062"
                           yFract="0.78941478"
                           z3="7.73651"
                           zFract="0.34875355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81823"
                           xFract="0.79062257"
                           y3="1.26849"
                           yFract="0.28282186"
                           z3="7.74058"
                           zFract="0.3489436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10154"
                           xFract="0.78788744"
                           y3="3.52701"
                           yFract="0.7863803"
                           z3="7.76869"
                           zFract="0.34279399"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38808"
                           xFract="0.43695032"
                           y3="1.96344"
                           yFract="0.43776755"
                           z3="9.57198"
                           zFract="0.43825943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04431"
                           xFract="0.13520927"
                           y3="0.60044"
                           yFract="0.13387379"
                           z3="5.4248"
                           zFract="0.25176093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35041"
                           xFract="0.13885923"
                           y3="2.84114"
                           yFract="0.63345908"
                           z3="5.50479"
                           zFract="0.24802144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6381"
                           xFract="0.63503498"
                           y3="0.61511"
                           yFract="0.1371446"
                           z3="5.50541"
                           zFract="0.24805274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91983"
                           xFract="0.635384"
                           y3="2.84311"
                           yFract="0.63389831"
                           z3="5.66454"
                           zFract="0.24813621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19029"
                           xFract="0.28316735"
                           y3="1.26307"
                           yFract="0.28161342"
                           z3="7.57195"
                           zFract="0.34858477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49752"
                           xFract="0.28344402"
                           y3="3.53611"
                           yFract="0.78840923"
                           z3="7.73502"
                           zFract="0.3487052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81265"
                           xFract="0.7898681"
                           y3="1.26557"
                           yFract="0.28217082"
                           z3="7.73745"
                           zFract="0.348817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09523"
                           xFract="0.78709734"
                           y3="3.52314"
                           yFract="0.78551744"
                           z3="7.76648"
                           zFract="0.34271446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38266"
                           xFract="0.43693202"
                           y3="1.95417"
                           yFract="0.43570072"
                           z3="9.56609"
                           zFract="0.43801284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04532"
                           xFract="0.13537788"
                           y3="0.60068"
                           yFract="0.1339273"
                           z3="5.42519"
                           zFract="0.251776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35113"
                           xFract="0.13896622"
                           y3="2.84143"
                           yFract="0.63352374"
                           z3="5.50492"
                           zFract="0.24802501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6392"
                           xFract="0.63518767"
                           y3="0.61565"
                           yFract="0.137265"
                           z3="5.50555"
                           zFract="0.24805527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92097"
                           xFract="0.6355622"
                           y3="2.84349"
                           yFract="0.63398304"
                           z3="5.66483"
                           zFract="0.24814595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19273"
                           xFract="0.28347914"
                           y3="1.26451"
                           yFract="0.28193449"
                           z3="7.57257"
                           zFract="0.34860455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4990"
                           xFract="0.28364907"
                           y3="3.53684"
                           yFract="0.78857199"
                           z3="7.7356"
                           zFract="0.34872705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81381"
                           xFract="0.78998019"
                           y3="1.26658"
                           yFract="0.28239601"
                           z3="7.73818"
                           zFract="0.34884638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09642"
                           xFract="0.78723522"
                           y3="3.52397"
                           yFract="0.7857025"
                           z3="7.76659"
                           zFract="0.34271483"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3842"
                           xFract="0.43692877"
                           y3="1.95688"
                           yFract="0.43630494"
                           z3="9.56711"
                           zFract="0.43805196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04563"
                           xFract="0.13542893"
                           y3="0.60076"
                           yFract="0.13394513"
                           z3="5.42531"
                           zFract="0.25178063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.1390018"
                           y3="2.84151"
                           yFract="0.63354158"
                           z3="5.50496"
                           zFract="0.2480261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63953"
                           xFract="0.6352337"
                           y3="0.61581"
                           yFract="0.13730067"
                           z3="5.5056"
                           zFract="0.24805641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92132"
                           xFract="0.63561653"
                           y3="2.84361"
                           yFract="0.63400979"
                           z3="5.66492"
                           zFract="0.24814899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19348"
                           xFract="0.28357527"
                           y3="1.26495"
                           yFract="0.28203259"
                           z3="7.57276"
                           zFract="0.34861061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49946"
                           xFract="0.28371246"
                           y3="3.53707"
                           yFract="0.78862327"
                           z3="7.73578"
                           zFract="0.34873383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81416"
                           xFract="0.79001343"
                           y3="1.26689"
                           yFract="0.28246513"
                           z3="7.7384"
                           zFract="0.34885523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09678"
                           xFract="0.78727594"
                           y3="3.52423"
                           yFract="0.78576047"
                           z3="7.76662"
                           zFract="0.34271477"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38467"
                           xFract="0.43692745"
                           y3="1.95771"
                           yFract="0.43648999"
                           z3="9.56743"
                           zFract="0.43806431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04624"
                           xFract="0.13553131"
                           y3="0.6009"
                           yFract="0.13397635"
                           z3="5.42555"
                           zFract="0.25178995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3518"
                           xFract="0.13906687"
                           y3="2.84169"
                           yFract="0.63358171"
                           z3="5.50504"
                           zFract="0.2480283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6402"
                           xFract="0.63532658"
                           y3="0.61614"
                           yFract="0.13737425"
                           z3="5.50568"
                           zFract="0.24805769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92201"
                           xFract="0.63572439"
                           y3="2.84384"
                           yFract="0.63406107"
                           z3="5.6651"
                           zFract="0.2481551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19497"
                           xFract="0.2837656"
                           y3="1.26583"
                           yFract="0.28222879"
                           z3="7.57315"
                           zFract="0.34862323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50036"
                           xFract="0.28383648"
                           y3="3.53752"
                           yFract="0.7887236"
                           z3="7.73614"
                           zFract="0.34874745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81486"
                           xFract="0.7900799"
                           y3="1.26751"
                           yFract="0.28260336"
                           z3="7.73885"
                           zFract="0.34887339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0975"
                           xFract="0.7873585"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.76669"
                           zFract="0.34271514"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38561"
                           xFract="0.43692482"
                           y3="1.95937"
                           yFract="0.43686011"
                           z3="9.56806"
                           zFract="0.43808853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04747"
                           xFract="0.13573578"
                           y3="0.6012"
                           yFract="0.13404324"
                           z3="5.42602"
                           zFract="0.25180806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35269"
                           xFract="0.13920118"
                           y3="2.84203"
                           yFract="0.63365752"
                           z3="5.5052"
                           zFract="0.24803271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64154"
                           xFract="0.63551234"
                           y3="0.6168"
                           yFract="0.1375214"
                           z3="5.50585"
                           zFract="0.24806074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92341"
                           xFract="0.63594285"
                           y3="2.84431"
                           yFract="0.63416586"
                           z3="5.66545"
                           zFract="0.24816678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19795"
                           xFract="0.28414625"
                           y3="1.26759"
                           yFract="0.2826212"
                           z3="7.57391"
                           zFract="0.34864753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50217"
                           xFract="0.28408645"
                           y3="3.53842"
                           yFract="0.78892427"
                           z3="7.73685"
                           zFract="0.3487742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81628"
                           xFract="0.79021671"
                           y3="1.26875"
                           yFract="0.28287983"
                           z3="7.73975"
                           zFract="0.34890966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09895"
                           xFract="0.78752554"
                           y3="3.52576"
                           yFract="0.7861016"
                           z3="7.76683"
                           zFract="0.34271585"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38748"
                           xFract="0.43691762"
                           y3="1.96269"
                           yFract="0.43760033"
                           z3="9.56931"
                           zFract="0.43813652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04791"
                           xFract="0.13580974"
                           y3="0.6013"
                           yFract="0.13406553"
                           z3="5.42619"
                           zFract="0.25181464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3530"
                           xFract="0.13924667"
                           y3="2.84216"
                           yFract="0.6336865"
                           z3="5.50526"
                           zFract="0.24803442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64202"
                           xFract="0.63557959"
                           y3="0.61703"
                           yFract="0.13757268"
                           z3="5.50592"
                           zFract="0.24806227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9239"
                           xFract="0.6360187"
                           y3="2.84448"
                           yFract="0.63420377"
                           z3="5.66558"
                           zFract="0.24817121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19901"
                           xFract="0.28428232"
                           y3="1.26821"
                           yFract="0.28275944"
                           z3="7.57418"
                           zFract="0.34865616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50281"
                           xFract="0.28417464"
                           y3="3.53874"
                           yFract="0.78899561"
                           z3="7.7371"
                           zFract="0.34878361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81678"
                           xFract="0.7902645"
                           y3="1.26919"
                           yFract="0.28297794"
                           z3="7.74006"
                           zFract="0.34892209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09946"
                           xFract="0.78758416"
                           y3="3.52612"
                           yFract="0.78618186"
                           z3="7.76688"
                           zFract="0.34271614"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38815"
                           xFract="0.43691721"
                           y3="1.96386"
                           yFract="0.43786119"
                           z3="9.56975"
                           zFract="0.43815338"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0495"
                           xFract="0.13603162"
                           y3="0.60207"
                           yFract="0.13423721"
                           z3="5.42634"
                           zFract="0.25181584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35326"
                           xFract="0.13919476"
                           y3="2.84308"
                           yFract="0.63389162"
                           z3="5.50542"
                           zFract="0.24803968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64287"
                           xFract="0.6357206"
                           y3="0.61724"
                           yFract="0.13761951"
                           z3="5.50623"
                           zFract="0.24807409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92417"
                           xFract="0.63603091"
                           y3="2.84484"
                           yFract="0.63428403"
                           z3="5.66511"
                           zFract="0.24814767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19994"
                           xFract="0.28437438"
                           y3="1.2690"
                           yFract="0.28293557"
                           z3="7.57499"
                           zFract="0.34869035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5039"
                           xFract="0.28425875"
                           y3="3.53988"
                           yFract="0.78924979"
                           z3="7.73741"
                           zFract="0.34879318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81814"
                           xFract="0.79049522"
                           y3="1.26948"
                           yFract="0.28304259"
                           z3="7.74001"
                           zFract="0.34891533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09979"
                           xFract="0.78760686"
                           y3="3.52649"
                           yFract="0.78626436"
                           z3="7.76645"
                           zFract="0.34269429"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38951"
                           xFract="0.43702909"
                           y3="1.96522"
                           yFract="0.43816442"
                           z3="9.56954"
                           zFract="0.43813729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05348"
                           xFract="0.13659005"
                           y3="0.60397"
                           yFract="0.13466083"
                           z3="5.4267"
                           zFract="0.25181816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35392"
                           xFract="0.13906913"
                           y3="2.84536"
                           yFract="0.63439997"
                           z3="5.50581"
                           zFract="0.24805236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64497"
                           xFract="0.63607217"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.5070"
                           zFract="0.24810351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92483"
                           xFract="0.63605967"
                           y3="2.84573"
                           yFract="0.63448247"
                           z3="5.66394"
                           zFract="0.24808911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20225"
                           xFract="0.28460217"
                           y3="1.27097"
                           yFract="0.2833748"
                           z3="7.57702"
                           zFract="0.34877611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50661"
                           xFract="0.28446948"
                           y3="3.5427"
                           yFract="0.78987853"
                           z3="7.73817"
                           zFract="0.34881648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82153"
                           xFract="0.79107176"
                           y3="1.27019"
                           yFract="0.2832009"
                           z3="7.73987"
                           zFract="0.34889776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1006"
                           xFract="0.78766128"
                           y3="3.52741"
                           yFract="0.78646948"
                           z3="7.76539"
                           zFract="0.34264044"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39289"
                           xFract="0.43730826"
                           y3="1.96859"
                           yFract="0.43891579"
                           z3="9.56902"
                           zFract="0.43809739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05452"
                           xFract="0.13673558"
                           y3="0.60447"
                           yFract="0.13477231"
                           z3="5.4268"
                           zFract="0.25181904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3541"
                           xFract="0.13903619"
                           y3="2.84597"
                           yFract="0.63453598"
                           z3="5.50591"
                           zFract="0.24805553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64553"
                           xFract="0.636166"
                           y3="0.61786"
                           yFract="0.13775774"
                           z3="5.50721"
                           zFract="0.24811158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9250"
                           xFract="0.63606588"
                           y3="2.84597"
                           yFract="0.63453598"
                           z3="5.66363"
                           zFract="0.2480736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20286"
                           xFract="0.28466235"
                           y3="1.27149"
                           yFract="0.28349074"
                           z3="7.57756"
                           zFract="0.34879894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50732"
                           xFract="0.28452345"
                           y3="3.54345"
                           yFract="0.79004575"
                           z3="7.73838"
                           zFract="0.34882308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82243"
                           xFract="0.79122465"
                           y3="1.27038"
                           yFract="0.28324326"
                           z3="7.73983"
                           zFract="0.34889296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10081"
                           xFract="0.78767523"
                           y3="3.52765"
                           yFract="0.78652299"
                           z3="7.76511"
                           zFract="0.34262623"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39378"
                           xFract="0.43738148"
                           y3="1.96948"
                           yFract="0.43911423"
                           z3="9.56889"
                           zFract="0.4380872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05574"
                           xFract="0.13681596"
                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.13922088"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.63619919"
                           y3="0.61918"
                           yFract="0.13805205"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63601475"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.28471319"
                           y3="1.27239"
                           yFract="0.28369141"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.28455105"
                           y3="3.54442"
                           yFract="0.79026202"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.79131119"
                           y3="1.27068"
                           yFract="0.28331015"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.78778711"
                           y3="3.52807"
                           yFract="0.78661663"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3955"
                           xFract="0.43763071"
                           y3="1.97023"
                           yFract="0.43928145"
                           z3="9.56863"
                           zFract="0.43806873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="ClCu16">
                     <atomArray count="1 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-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="17">-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="17">-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="17">-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">-23.41015608</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.38378792</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-23.40136669</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4509</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7449264E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        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="1.05573819"
                        xFract="0.13681567"
                        y3="0.60586941"
                        yFract="0.13508433"
                        z3="5.42670885"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35566976"
                        xFract="0.13922035"
                        y3="2.84704436"
                        yFract="0.63477552"
                        z3="5.50617283"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646275"
                        xFract="0.63619935"
                        y3="0.61918334"
                        yFract="0.13805279"
                        z3="5.50696457"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9247669"
                        xFract="0.63601379"
                        y3="2.84603318"
                        yFract="0.63455006"
                        z3="5.66340888"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2036407"
                        xFract="0.28471319"
                        y3="1.27239121"
                        yFract="0.28369168"
                        z3="7.57806226"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802467"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758176"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304923"
                        xFract="0.79131078"
                        y3="1.27068237"
                        yFract="0.28331067"
                        z3="7.73866246"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163211"
                        xFract="0.78778786"
                        y3="3.52806696"
                        yFract="0.78661596"
                        z3="7.76527171"
                        zFract="0.34263079"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39550048"
                        xFract="0.43763063"
                        y3="1.97023152"
                        yFract="0.43928178"
                        z3="9.56862982"
                        zFract="0.43806872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="ClCu16">
                  <atomArray count="1 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
