<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-02T16:44:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05147995"
                        xFract="0.13498097"
                        y3="0.61497656"
                        yFract="0.13711485"
                        z3="5.35082054"
                        zFract="0.24822786"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33485884"
                        xFract="0.13514813"
                        y3="2.84748428"
                        yFract="0.6348736"
                        z3="5.50820938"
                        zFract="0.24821694"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63372416"
                        xFract="0.63526459"
                        y3="0.60542549"
                        yFract="0.13498535"
                        z3="5.56975447"
                        zFract="0.25111536"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9326225"
                        xFract="0.63735101"
                        y3="2.84766741"
                        yFract="0.63491443"
                        z3="5.6674925"
                        zFract="0.24823089"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21703796"
                        xFract="0.2871218"
                        y3="1.2740252"
                        yFract="0.28405599"
                        z3="7.56802507"
                        zFract="0.34830423"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50285428"
                        xFract="0.28572817"
                        y3="3.52482912"
                        yFract="0.78589405"
                        z3="7.63273632"
                        zFract="0.34388601"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78439136"
                        xFract="0.78364532"
                        y3="1.27240908"
                        yFract="0.28369566"
                        z3="7.72618381"
                        zFract="0.34835592"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08266662"
                        xFract="0.78331214"
                        y3="3.53535238"
                        yFract="0.78824031"
                        z3="7.88523044"
                        zFract="0.34832935"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.4496422"
                        xFract="0.27099282"
                        y3="3.56487792"
                        yFract="0.79482331"
                        z3="10.49220171"
                        zFract="0.47879529"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16I">
                  <atomArray count="16 1" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</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="1.05147995"
                        xFract="0.13498097"
                        y3="0.61497656"
                        yFract="0.13711485"
                        z3="5.35082054"
                        zFract="0.24822786"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33485884"
                        xFract="0.13514813"
                        y3="2.84748428"
                        yFract="0.6348736"
                        z3="5.50820938"
                        zFract="0.24821694"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63372416"
                        xFract="0.63526459"
                        y3="0.60542549"
                        yFract="0.13498535"
                        z3="5.56975447"
                        zFract="0.25111536"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9326225"
                        xFract="0.63735101"
                        y3="2.84766741"
                        yFract="0.63491443"
                        z3="5.6674925"
                        zFract="0.24823089"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21703796"
                        xFract="0.2871218"
                        y3="1.2740252"
                        yFract="0.28405599"
                        z3="7.56802507"
                        zFract="0.34830423"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50285428"
                        xFract="0.28572817"
                        y3="3.52482912"
                        yFract="0.78589405"
                        z3="7.63273632"
                        zFract="0.34388601"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78439136"
                        xFract="0.78364532"
                        y3="1.27240908"
                        yFract="0.28369566"
                        z3="7.72618381"
                        zFract="0.34835592"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08266662"
                        xFract="0.78331214"
                        y3="3.53535238"
                        yFract="0.78824031"
                        z3="7.88523044"
                        zFract="0.34832935"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.44964218"
                        xFract="0.27099282"
                        y3="3.56487792"
                        yFract="0.79482331"
                        z3="10.49220171"
                        zFract="0.47879529"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16I">
                  <atomArray count="16 1" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</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 I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</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="5600">-13.9192 -9.4206 -8.2122 -6.7086 -5.8673 -5.5777 -5.5534 -5.5508 -5.4495 -5.4469 -5.4191 -5.2415 -5.1774 -5.1761 -5.0539 -5.0378 -5.0366 -4.9782 -4.9576 -4.9569 -4.7495 -4.6563 -4.6558 -4.4018 -4.1872 -4.1823 -4.0031 -3.9458 -3.9419 -3.9218 -3.9007 -3.8945 -3.8837 -3.8453 -3.8360 -3.8352 -3.7963 -3.7956 -3.7566 -3.7498 -3.7471 -3.6965 -3.6960 -3.5753 -3.5631 -3.5626 -3.4922 -3.4044 -3.4007 -3.3495 -3.3314 -3.3274 -3.2321 -3.2272 -3.1057 -3.0960 -3.0893 -3.0118 -3.0104 -2.9217 -2.8840 -2.8832 -2.7916 -2.7663 -2.7651 -2.6488 -2.6465 -2.6334 -2.6298 -2.6284 -2.5929 -2.5882 -2.5843 -2.5602 -2.5589 -2.5482 -2.5210 -2.5090 -2.5080 -2.4617 -2.4608 -2.4601 -2.4335 -2.4271 -2.3487 -2.3485 -2.3477 -1.5980 -1.0031 -0.9536 -0.9457 -0.3950 -0.1072 -0.1001 0.1281 0.4430 0.4472 0.6614 0.7438 0.7603 1.2799 2.9809 3.0014 3.1584 3.1758 3.4198 3.9119 3.9221 3.9888 4.6153 4.9167 4.9231 4.9378 5.4285 6.1221 6.1366 6.2555 6.5944 6.7523 6.7565 7.4568 7.8503 7.8676 7.8931 8.7787 8.7935 8.9707 9.3102 9.4551 9.4720 9.7180 10.1582 10.2344 10.2533 10.3080 10.3460 10.3973 10.7650 10.9535 11.0423 11.2950 11.4608 11.5798 11.6852 12.0007 12.1301 12.1809 12.4575 12.5127 12.5240 12.5621 12.8091 13.0931 13.1237 13.1881 13.2760 13.6677 13.7903 13.8955 13.9399 13.9829 14.0094 14.3833 14.6748 14.7396 14.8120 15.3193 15.3683 15.6480 15.7455 15.9824 16.0470 16.2441 16.3415 16.4728 16.5426 16.6713 16.7136 17.1355 17.3037 17.3637 17.4769 17.4865 17.5746 17.8706 17.8990 17.9829 18.0672 18.2735 18.4132 18.4290 18.6955 18.7443 18.8598 18.8850 19.1708 19.4092 19.4863 19.5341 19.5857 19.6052 19.6780 19.7519 19.9233 20.0977 20.5045 20.5629 20.6328 20.9002 20.9533 20.9768 20.9950 21.1943 21.2484 21.3671 21.3729 21.4190 21.5549 21.5742 21.5777 21.8491 22.0181 22.0687 22.2810 -13.9081 -9.2641 -8.0662 -6.5827 -5.7721 -5.6830 -5.5249 -5.5096 -5.4770 -5.4007 -5.3826 -5.2651 -5.1516 -5.1324 -5.0149 -4.9995 -4.9927 -4.9487 -4.8887 -4.8778 -4.7153 -4.6209 -4.6195 -4.4019 -4.2229 -4.2073 -4.0584 -3.9932 -3.9809 -3.9634 -3.9082 -3.8865 -3.8775 -3.8704 -3.8539 -3.7854 -3.7831 -3.7678 -3.7452 -3.7428 -3.7165 -3.7137 -3.6526 -3.6521 -3.6269 -3.5563 -3.5194 -3.5065 -3.4656 -3.4205 -3.4026 -3.3296 -3.2846 -3.2358 -3.2281 -3.1343 -3.1307 -3.0022 -2.9770 -2.9565 -2.9307 -2.9049 -2.8893 -2.8119 -2.8115 -2.7734 -2.7659 -2.7503 -2.7005 -2.6697 -2.6618 -2.6523 -2.6397 -2.6125 -2.5884 -2.5751 -2.5726 -2.5508 -2.5478 -2.5293 -2.5044 -2.4988 -2.4599 -2.4338 -2.4249 -2.4073 -2.3550 -1.8506 -1.3528 -1.1606 -1.0083 -0.9728 -0.3882 -0.3264 0.0901 0.3767 0.7036 1.1113 1.3999 1.5014 1.9285 3.1125 3.1488 3.3095 3.4041 3.6383 4.0356 4.1714 4.3499 4.7940 4.9322 4.9607 5.1821 5.5946 6.1783 6.3852 6.5061 6.6764 6.8788 6.9552 7.4709 7.8992 7.9187 8.0159 8.4568 8.7839 8.8161 9.1545 9.3414 9.4907 9.6423 9.7346 9.8288 10.1486 10.2913 10.7234 10.8608 10.9417 11.0219 11.1845 11.2254 11.3250 11.3408 11.6367 11.7672 11.9667 12.1028 12.2761 12.4017 12.4670 12.5761 12.7541 12.7904 13.0860 13.2620 13.3137 13.5096 13.6266 13.7250 14.0540 14.1342 14.1768 14.2098 14.4895 14.5798 14.8125 15.1143 15.2080 15.2784 15.4295 15.5580 15.7563 15.9446 16.0523 16.2047 16.5355 16.8811 17.0494 17.1477 17.3203 17.4532 17.5091 17.6518 17.7724 17.9485 18.0398 18.1523 18.2841 18.4790 18.5560 18.7470 18.8177 18.9051 19.0056 19.1593 19.2237 19.3351 19.4357 19.4946 19.5385 19.6861 19.7419 19.7963 20.0308 20.0936 20.1212 20.2816 20.3699 20.4239 20.5374 20.5758 20.7211 20.9323 21.0775 21.1810 21.2300 21.3033 21.3550 21.3902 21.4956 21.6305 21.6939 21.9370 22.0494 -13.9081 -9.2640 -8.0662 -6.5826 -5.7715 -5.6794 -5.5268 -5.5113 -5.4805 -5.3998 -5.3811 -5.2644 -5.1518 -5.1325 -5.0142 -4.9985 -4.9930 -4.9484 -4.8887 -4.8780 -4.7152 -4.6207 -4.6200 -4.4022 -4.2209 -4.2094 -4.0586 -3.9892 -3.9836 -3.9649 -3.9078 -3.8869 -3.8792 -3.8697 -3.8573 -3.7852 -3.7831 -3.7667 -3.7454 -3.7426 -3.7160 -3.7122 -3.6527 -3.6519 -3.6267 -3.5568 -3.5187 -3.5051 -3.4683 -3.4206 -3.4027 -3.3301 -3.2850 -3.2350 -3.2273 -3.1381 -3.1283 -3.0013 -2.9768 -2.9565 -2.9315 -2.9046 -2.8891 -2.8126 -2.8115 -2.7729 -2.7662 -2.7497 -2.6989 -2.6697 -2.6613 -2.6521 -2.6399 -2.6145 -2.5907 -2.5760 -2.5735 -2.5506 -2.5478 -2.5288 -2.5042 -2.4974 -2.4591 -2.4323 -2.4231 -2.4073 -2.3562 -1.8461 -1.3567 -1.1671 -1.0115 -0.9757 -0.3835 -0.3204 0.0878 0.3793 0.7063 1.1132 1.4095 1.5058 1.9152 3.1113 3.1457 3.2957 3.4067 3.6493 4.0389 4.1661 4.3530 4.7938 4.9290 4.9504 5.1997 5.5924 6.1678 6.3855 6.5114 6.6768 6.8799 6.9532 7.4746 7.9035 7.9116 8.0204 8.4611 8.7802 8.8118 9.1504 9.3413 9.4915 9.6469 9.7394 9.8230 10.1451 10.2921 10.7267 10.8617 10.9403 11.0252 11.1845 11.2256 11.3223 11.3402 11.6389 11.7681 11.9669 12.1000 12.2761 12.4013 12.4653 12.5767 12.7533 12.7897 13.0856 13.2622 13.3235 13.5072 13.6238 13.7230 14.0547 14.1335 14.1782 14.2087 14.4910 14.5800 14.8097 15.1146 15.2077 15.2813 15.4337 15.5551 15.7575 15.9442 16.0530 16.2033 16.5301 16.8763 17.0515 17.1535 17.3239 17.4558 17.5106 17.6518 17.7687 17.9435 18.0306 18.1493 18.2878 18.4841 18.5576 18.7511 18.8153 18.9078 19.0037 19.1578 19.2224 19.3356 19.4343 19.4952 19.5404 19.6889 19.7275 19.8082 20.0277 20.0958 20.1259 20.2752 20.3656 20.4322 20.5491 20.5696 20.7302 20.9302 21.0746 21.1751 21.2265 21.3047 21.3632 21.3949 21.4945 21.6306 21.6919 21.9393 22.0497 -13.8830 -8.8030 -7.6420 -6.2639 -6.2078 -5.7160 -5.4914 -5.4019 -5.3995 -5.2893 -5.2635 -5.2399 -5.0391 -5.0150 -4.9169 -4.8959 -4.8714 -4.8476 -4.7266 -4.7215 -4.6083 -4.5249 -4.5135 -4.4071 -4.3099 -4.2905 -4.1783 -4.1272 -4.0723 -4.0489 -4.0171 -3.9869 -3.9094 -3.8978 -3.8622 -3.8388 -3.7994 -3.7869 -3.7675 -3.7413 -3.7298 -3.7160 -3.6785 -3.6658 -3.6361 -3.6215 -3.6025 -3.5882 -3.5760 -3.4993 -3.4457 -3.3923 -3.3371 -3.3117 -3.3091 -3.2787 -3.2044 -3.1889 -3.1648 -3.1497 -3.1027 -3.0729 -3.0574 -2.9920 -2.9702 -2.9634 -2.9206 -2.8538 -2.8350 -2.8101 -2.8096 -2.7905 -2.7716 -2.7555 -2.7450 -2.7407 -2.6819 -2.6713 -2.6099 -2.5864 -2.5788 -2.5650 -2.5522 -2.5201 -2.4830 -2.4755 -2.3514 -2.3077 -2.0247 -1.0999 -1.0710 -0.7796 -0.6659 -0.4134 -0.2462 0.7050 1.0297 1.3401 1.8484 2.5569 2.5616 3.4205 3.5918 3.8276 3.8761 4.2006 4.5544 4.5930 5.0186 5.2643 5.3708 5.5262 5.7838 6.2398 6.3055 6.6688 6.7923 7.0437 7.1453 7.3622 7.6585 7.9313 8.1785 8.2281 8.3456 8.6481 8.7309 8.9690 8.9866 9.1640 9.2386 9.3188 9.6539 9.8151 9.9859 10.2065 10.3254 10.4861 10.5598 10.6701 10.9357 10.9873 11.3178 11.4401 11.5886 11.6897 11.9217 12.1562 12.4808 12.5816 12.7430 12.9372 13.0176 13.1251 13.3318 13.4195 13.4741 13.7427 13.8133 14.1581 14.2662 14.4150 14.5450 14.6165 14.7391 14.7788 14.8494 15.0807 15.1555 15.2657 15.5601 15.7197 15.8414 16.0619 16.1945 16.2824 16.4940 16.6069 16.6825 16.9106 17.1045 17.2908 17.3364 17.4567 17.4921 17.7403 17.7949 17.8865 18.0018 18.1394 18.3301 18.4757 18.5107 18.6603 18.9071 18.9632 19.0870 19.2139 19.3277 19.4151 19.5337 19.5779 19.7783 19.8726 19.9857 20.0378 20.1317 20.1740 20.2781 20.4428 20.4855 20.7095 20.8658 20.9630 21.0711 21.2461 21.3888 21.4734 21.6085 21.6855 21.7792 21.8238 21.9800 22.1764 -13.8830 -8.8029 -7.6419 -6.2619 -6.2071 -5.7183 -5.4915 -5.4037 -5.4001 -5.2878 -5.2623 -5.2385 -5.0391 -5.0150 -4.9140 -4.8952 -4.8709 -4.8468 -4.7272 -4.7220 -4.6079 -4.5247 -4.5142 -4.4081 -4.3095 -4.2913 -4.1801 -4.1298 -4.0704 -4.0455 -4.0176 -3.9887 -3.9131 -3.9024 -3.8625 -3.8390 -3.8025 -3.7854 -3.7696 -3.7421 -3.7280 -3.7117 -3.6766 -3.6647 -3.6365 -3.6213 -3.6038 -3.5870 -3.5760 -3.4994 -3.4493 -3.3922 -3.3373 -3.3112 -3.3088 -3.2791 -3.2069 -3.1883 -3.1632 -3.1495 -3.1021 -3.0712 -3.0591 -2.9903 -2.9702 -2.9628 -2.9196 -2.8560 -2.8357 -2.8106 -2.8093 -2.7897 -2.7720 -2.7552 -2.7446 -2.7405 -2.6812 -2.6718 -2.6103 -2.5875 -2.5812 -2.5661 -2.5537 -2.5213 -2.4803 -2.4736 -2.3520 -2.3101 -2.0228 -1.1007 -1.0713 -0.7782 -0.6636 -0.4102 -0.2441 0.7064 1.0310 1.3407 1.8465 2.5588 2.5728 3.4213 3.5898 3.8248 3.8658 4.1979 4.5518 4.5947 5.0183 5.2637 5.3699 5.5178 5.7886 6.2374 6.3105 6.6661 6.7964 7.0443 7.1409 7.3660 7.6574 7.9347 8.1831 8.2302 8.3431 8.6455 8.7311 8.9691 8.9877 9.1660 9.2380 9.3196 9.6444 9.8125 9.9832 10.2137 10.3239 10.4861 10.5605 10.6682 10.9399 10.9910 11.3159 11.4423 11.5920 11.6883 11.9218 12.1512 12.4824 12.5838 12.7416 12.9362 13.0118 13.1270 13.3322 13.4200 13.4774 13.7417 13.8107 14.1673 14.2697 14.4149 14.5411 14.6104 14.7365 14.7796 14.8447 15.0806 15.1565 15.2632 15.5649 15.7183 15.8447 16.0658 16.1968 16.2825 16.4948 16.6122 16.6869 16.9083 17.1013 17.2820 17.3362 17.4575 17.4957 17.7395 17.7990 17.8904 18.0013 18.1355 18.3346 18.4777 18.5107 18.6639 18.9044 18.9590 19.0878 19.2156 19.3251 19.4171 19.5367 19.5698 19.7831 19.8696 19.9850 20.0301 20.1294 20.1759 20.2818 20.4425 20.4927 20.7040 20.8639 20.9642 21.0718 21.2424 21.3866 21.4697 21.6103 21.6806 21.7782 21.8267 21.9826 22.1728 -13.8628 -8.0692 -7.1456 -6.9938 -6.2680 -5.7734 -5.3894 -5.2896 -5.2876 -5.1143 -5.0995 -5.0797 -4.9303 -4.9093 -4.8694 -4.8019 -4.7099 -4.6736 -4.6148 -4.5933 -4.5261 -4.4805 -4.3926 -4.3891 -4.3561 -4.3440 -4.2907 -4.2507 -4.1756 -4.1624 -4.1552 -4.1054 -4.0566 -4.0485 -3.9920 -3.9433 -3.9381 -3.8736 -3.8142 -3.7607 -3.7417 -3.7195 -3.7027 -3.6497 -3.6320 -3.6177 -3.6122 -3.6020 -3.5735 -3.5394 -3.5330 -3.4970 -3.4529 -3.4280 -3.4035 -3.3749 -3.3264 -3.3162 -3.2945 -3.2419 -3.2268 -3.2193 -3.1347 -3.1223 -3.0914 -3.0766 -3.0542 -3.0163 -3.0015 -2.9896 -2.9782 -2.9551 -2.9184 -2.8964 -2.8442 -2.8188 -2.7625 -2.7433 -2.7401 -2.6794 -2.5780 -2.5673 -2.5499 -2.5413 -2.4861 -2.4766 -2.3982 -2.3562 -1.7929 -1.3636 -1.0829 -1.0444 -0.4497 -0.4017 0.0935 0.6811 1.1315 1.1375 2.0911 2.7751 3.3155 3.4537 4.1729 4.3173 4.7427 4.8445 4.8651 5.2591 5.4883 5.5927 6.0149 6.0870 6.1592 6.4932 6.6948 6.7406 6.9386 7.2347 7.3955 7.4976 7.6455 7.7230 7.9309 8.2402 8.3323 8.4664 8.5382 8.6456 8.8023 8.9034 9.1569 9.3258 9.4281 9.6317 9.7451 10.0315 10.1889 10.3895 10.4770 10.6977 10.8812 10.9957 11.0826 11.2467 11.4210 11.6042 11.8415 12.1455 12.2867 12.3551 12.4376 12.5768 12.6618 12.7476 12.9704 13.0794 13.7097 13.9081 14.0058 14.1318 14.3042 14.3815 14.4804 14.6488 14.7784 15.0000 15.1251 15.2942 15.3454 15.5342 15.6435 15.8082 15.8751 16.0614 16.1331 16.2209 16.3828 16.5844 16.7357 16.7916 16.8447 17.0086 17.1319 17.1853 17.3997 17.5115 17.5848 17.7163 17.8724 18.0406 18.1881 18.2846 18.4215 18.4771 18.5604 18.7172 18.7964 18.8982 18.9284 19.0935 19.1345 19.2352 19.4140 19.5039 19.5619 19.6587 19.9588 20.0456 20.1322 20.2559 20.3680 20.4322 20.5450 20.7421 20.8359 20.8787 21.0344 21.1357 21.2512 21.4556 21.5792 21.6999 21.8488 21.9325 -13.8627 -8.0689 -7.1447 -6.9937 -6.2685 -5.7727 -5.3883 -5.2899 -5.2877 -5.1122 -5.0973 -5.0773 -4.9287 -4.9108 -4.8686 -4.7999 -4.7085 -4.6721 -4.6164 -4.5948 -4.5243 -4.4803 -4.3942 -4.3878 -4.3582 -4.3467 -4.2915 -4.2528 -4.1757 -4.1639 -4.1569 -4.1067 -4.0586 -4.0504 -3.9930 -3.9445 -3.9386 -3.8750 -3.8153 -3.7615 -3.7434 -3.7183 -3.7005 -3.6456 -3.6346 -3.6135 -3.6121 -3.6030 -3.5795 -3.5395 -3.5327 -3.4970 -3.4530 -3.4296 -3.4010 -3.3777 -3.3266 -3.3171 -3.2943 -3.2414 -3.2277 -3.2175 -3.1340 -3.1242 -3.0910 -3.0767 -3.0542 -3.0162 -3.0020 -2.9901 -2.9784 -2.9541 -2.9194 -2.8965 -2.8431 -2.8190 -2.7609 -2.7419 -2.7413 -2.6807 -2.5798 -2.5689 -2.5516 -2.5435 -2.4837 -2.4736 -2.3962 -2.3567 -1.7886 -1.3602 -1.0823 -1.0439 -0.4479 -0.3999 0.0948 0.6815 1.1328 1.1374 2.0919 2.7782 3.3177 3.4554 4.1735 4.3175 4.7428 4.8407 4.8600 5.2560 5.4885 5.5919 6.0132 6.0814 6.1574 6.4956 6.6921 6.7413 6.9380 7.2297 7.3988 7.4972 7.6436 7.7241 7.9284 8.2436 8.3351 8.4700 8.5340 8.6464 8.8016 8.9027 9.1614 9.3228 9.4324 9.6389 9.7443 10.0388 10.1950 10.3816 10.4766 10.6986 10.8770 10.9955 11.0814 11.2430 11.4206 11.5998 11.8464 12.1422 12.2856 12.3537 12.4408 12.5817 12.6601 12.7470 12.9638 13.0777 13.7057 13.9133 14.0021 14.1339 14.3095 14.3821 14.4815 14.6519 14.7802 15.0088 15.1244 15.2850 15.3464 15.5388 15.6447 15.8068 15.8754 16.0649 16.1301 16.2204 16.3857 16.5801 16.7462 16.7887 16.8443 17.0118 17.1339 17.1884 17.3994 17.5107 17.5818 17.7162 17.8749 18.0390 18.1880 18.2837 18.4202 18.4747 18.5604 18.7163 18.8005 18.9005 18.9274 19.0978 19.1339 19.2366 19.4114 19.5034 19.5555 19.6544 19.9529 20.0473 20.1243 20.2581 20.3704 20.4311 20.5513 20.7388 20.8386 20.8723 21.0315 21.1409 21.2517 21.4591 21.5817 21.7003 21.8498 21.9191 -13.9081 -9.2640 -8.0662 -6.5826 -5.7718 -5.6798 -5.5262 -5.5115 -5.4803 -5.3987 -5.3821 -5.2659 -5.1507 -5.1316 -5.0144 -4.9982 -4.9933 -4.9493 -4.8881 -4.8780 -4.7150 -4.6212 -4.6197 -4.4019 -4.2234 -4.2059 -4.0585 -3.9939 -3.9804 -3.9632 -3.9077 -3.8869 -3.8789 -3.8717 -3.8550 -3.7852 -3.7833 -3.7668 -3.7458 -3.7422 -3.7157 -3.7144 -3.6528 -3.6516 -3.6266 -3.5568 -3.5194 -3.5078 -3.4653 -3.4196 -3.4034 -3.3285 -3.2846 -3.2366 -3.2276 -3.1382 -3.1283 -3.0015 -2.9768 -2.9566 -2.9308 -2.9051 -2.8894 -2.8124 -2.8113 -2.7725 -2.7666 -2.7491 -2.7009 -2.6697 -2.6618 -2.6521 -2.6397 -2.6141 -2.5906 -2.5757 -2.5736 -2.5504 -2.5477 -2.5294 -2.5046 -2.4985 -2.4592 -2.4320 -2.4245 -2.4073 -2.3534 -1.8438 -1.3555 -1.1669 -1.0129 -0.9747 -0.3861 -0.3222 0.0911 0.3772 0.7035 1.1139 1.4067 1.5101 1.9165 3.0959 3.1674 3.2996 3.3962 3.6523 4.0309 4.1747 4.3495 4.7884 4.9459 4.9603 5.1582 5.6147 6.1825 6.3785 6.4974 6.6801 6.8796 6.9487 7.4873 7.9038 7.9228 8.0210 8.4633 8.7169 8.8017 9.1426 9.3407 9.4826 9.6913 9.7933 9.8761 10.1454 10.3912 10.6805 10.7245 10.9376 11.0085 11.1194 11.1372 11.2455 11.2587 11.8100 11.8175 12.0361 12.2830 12.3252 12.4632 12.4756 12.6114 12.7636 12.8397 12.9308 13.0945 13.3229 13.3709 13.5559 13.7465 14.0441 14.0758 14.1624 14.4469 14.5033 14.6003 14.6632 15.1393 15.1913 15.3229 15.3325 15.6115 15.9529 15.9793 16.0890 16.1909 16.7142 16.8341 16.9399 17.0994 17.3974 17.4091 17.4776 17.5131 17.6859 17.8325 17.9670 18.0701 18.3728 18.5226 18.6248 18.6508 18.7579 19.0431 19.0608 19.1985 19.3412 19.3703 19.4188 19.5293 19.5820 19.7237 19.7511 19.8676 19.9297 20.1072 20.1298 20.2270 20.3467 20.3971 20.5678 20.5821 20.8398 20.9305 20.9663 21.0762 21.2124 21.2417 21.3921 21.4732 21.5042 21.6218 21.6514 21.9458 22.1961 -13.8900 -8.9550 -7.7807 -6.3456 -5.8289 -5.8084 -5.5785 -5.4981 -5.4787 -5.3057 -5.2529 -5.2448 -5.1418 -5.0031 -4.9298 -4.9226 -4.9128 -4.8670 -4.7749 -4.7646 -4.6480 -4.5577 -4.5447 -4.4026 -4.2952 -4.2492 -4.1580 -4.0737 -4.0613 -4.0123 -3.9980 -3.9531 -3.8907 -3.8377 -3.8309 -3.8200 -3.7957 -3.7639 -3.7504 -3.7392 -3.7190 -3.7136 -3.6971 -3.6709 -3.6394 -3.6120 -3.5988 -3.5729 -3.5477 -3.4983 -3.4528 -3.4196 -3.3048 -3.2874 -3.2618 -3.1945 -3.1871 -3.1337 -3.1191 -3.0930 -3.0500 -3.0027 -2.9629 -2.9561 -2.9341 -2.9286 -2.8880 -2.8688 -2.8445 -2.7722 -2.7631 -2.7343 -2.7318 -2.7036 -2.6916 -2.6737 -2.6276 -2.6085 -2.6053 -2.5997 -2.5850 -2.5431 -2.5067 -2.5012 -2.4542 -2.4026 -2.2383 -2.0472 -2.0091 -1.6180 -1.4958 -0.7953 -0.1634 -0.0072 0.0422 0.4994 0.9091 1.3498 1.6334 2.0686 2.3373 3.3693 3.4153 3.6092 3.9814 4.1993 4.2260 4.6021 4.8389 5.0846 5.1780 5.4432 5.4861 5.9438 6.2613 6.5071 6.8314 7.0222 7.0752 7.4544 7.5341 7.5913 8.0182 8.1417 8.3467 8.4593 8.7563 8.8888 8.9803 9.3272 9.4227 9.6366 9.8556 9.9677 10.2157 10.4480 10.5887 10.6972 10.7717 11.0094 11.2358 11.3630 11.5240 11.5936 11.6084 11.7258 11.8813 12.0751 12.3534 12.4497 12.5747 12.6846 12.8585 12.9376 13.2486 13.4632 13.6075 13.6683 13.7929 14.0008 14.1548 14.2011 14.3426 14.5222 14.7125 14.7743 14.9355 15.0953 15.2778 15.4227 15.5340 15.7904 15.8568 16.1246 16.2407 16.2927 16.3366 16.5107 16.6959 16.8477 17.0817 17.2578 17.3996 17.4190 17.6106 17.7375 17.8752 18.0527 18.1792 18.2943 18.3875 18.5638 18.7484 18.8768 19.0186 19.1003 19.2574 19.3189 19.3787 19.5233 19.6104 19.7036 19.8143 19.8509 19.9840 20.0789 20.2491 20.4196 20.5243 20.6558 20.7418 20.8101 20.9608 21.1942 21.3978 21.4472 21.4856 21.5549 21.6449 21.6887 21.7848 21.8758 21.9696 22.0526 -13.8900 -8.9549 -7.7806 -6.3452 -5.8271 -5.8071 -5.5784 -5.4996 -5.4807 -5.3081 -5.2517 -5.2433 -5.1414 -5.0040 -4.9280 -4.9220 -4.9116 -4.8669 -4.7750 -4.7644 -4.6477 -4.5580 -4.5448 -4.4033 -4.2950 -4.2512 -4.1585 -4.0740 -4.0596 -4.0109 -3.9958 -3.9542 -3.8870 -3.8419 -3.8359 -3.8258 -3.7971 -3.7651 -3.7514 -3.7376 -3.7193 -3.7125 -3.6940 -3.6702 -3.6383 -3.6114 -3.5999 -3.5724 -3.5468 -3.4991 -3.4538 -3.4195 -3.3052 -3.2878 -3.2595 -3.1997 -3.1864 -3.1316 -3.1185 -3.0937 -3.0486 -3.0011 -2.9623 -2.9548 -2.9345 -2.9290 -2.8874 -2.8695 -2.8449 -2.7716 -2.7645 -2.7347 -2.7328 -2.7035 -2.6914 -2.6738 -2.6275 -2.6115 -2.6051 -2.5995 -2.5864 -2.5420 -2.5052 -2.4994 -2.4533 -2.4037 -2.2359 -2.0467 -2.0082 -1.6212 -1.4983 -0.7942 -0.1661 -0.0124 0.0390 0.5087 0.9193 1.3522 1.6479 2.0660 2.3332 3.3613 3.4042 3.6028 3.9823 4.2007 4.2308 4.6035 4.8432 5.0853 5.1654 5.4432 5.4974 5.9397 6.2494 6.5111 6.8445 7.0250 7.0684 7.4542 7.5335 7.5872 8.0213 8.1435 8.3468 8.4769 8.7566 8.8757 8.9777 9.3134 9.4313 9.6360 9.8570 9.9698 10.2127 10.4488 10.5948 10.7040 10.7656 11.0093 11.2340 11.3611 11.5201 11.5943 11.6084 11.7268 11.8830 12.0703 12.3540 12.4553 12.5718 12.6860 12.8569 12.9357 13.2509 13.4673 13.6145 13.6666 13.7929 13.9990 14.1531 14.2016 14.3381 14.5238 14.7132 14.7727 14.9352 15.0972 15.2815 15.4246 15.5339 15.7871 15.8530 16.1275 16.2394 16.2882 16.3379 16.5146 16.6918 16.8415 17.0870 17.2581 17.4006 17.4206 17.6143 17.7386 17.8853 18.0560 18.1711 18.2947 18.3851 18.5624 18.7450 18.8761 19.0196 19.1038 19.2530 19.3118 19.3788 19.5247 19.6141 19.7016 19.8175 19.8541 19.9742 20.0789 20.2328 20.4228 20.5239 20.6696 20.7419 20.8115 20.9573 21.1960 21.3967 21.4456 21.4925 21.5693 21.6475 21.6923 21.7986 21.8760 21.9653 22.0543 -13.8673 -8.3556 -7.2403 -6.5746 -5.9737 -5.8904 -5.8338 -5.4508 -5.2872 -5.1805 -5.0675 -5.0627 -5.0229 -4.8789 -4.8248 -4.7787 -4.7654 -4.7371 -4.6346 -4.6142 -4.5191 -4.4798 -4.4336 -4.3985 -4.3532 -4.3158 -4.2760 -4.2424 -4.1747 -4.1508 -4.1251 -4.0689 -4.0279 -3.9987 -3.9649 -3.9322 -3.8908 -3.8481 -3.8112 -3.7761 -3.7417 -3.7246 -3.7000 -3.6826 -3.6462 -3.6243 -3.6000 -3.5862 -3.5596 -3.5144 -3.4919 -3.4600 -3.4196 -3.3995 -3.3618 -3.3341 -3.3213 -3.3057 -3.2753 -3.2564 -3.2172 -3.1810 -3.1432 -3.0864 -3.0488 -3.0394 -2.9979 -2.9863 -2.9576 -2.9394 -2.9094 -2.8736 -2.8400 -2.7940 -2.7789 -2.7515 -2.6992 -2.6741 -2.6308 -2.6134 -2.6037 -2.5936 -2.5607 -2.5320 -2.5248 -2.5113 -2.4163 -2.2805 -2.0175 -1.8594 -1.5271 -0.9424 -0.3134 0.0270 0.2870 0.9803 1.2583 1.6489 2.0926 2.4108 2.6370 3.4196 3.8185 4.0343 4.1055 4.5738 4.8235 5.1151 5.4482 5.6481 5.8793 5.9742 6.2226 6.3653 6.5574 6.7464 6.8345 7.1971 7.2628 7.4618 7.5113 7.6539 7.8853 8.0428 8.1709 8.4220 8.5785 8.8713 9.0359 9.2081 9.3235 9.4525 9.6325 9.8759 10.0564 10.1841 10.2930 10.5482 10.7363 10.8640 10.9194 11.0929 11.3592 11.5678 11.7603 11.8743 12.0643 12.2648 12.3568 12.4493 12.6231 12.7656 12.8323 12.9460 13.1803 13.2517 13.3667 13.4866 13.6559 13.8132 14.0150 14.2371 14.3176 14.3806 14.5829 14.7298 14.8168 14.9879 15.0683 15.3208 15.4511 15.4914 15.7418 15.8031 15.9204 16.0472 16.1961 16.3213 16.3802 16.5167 16.6343 16.9352 17.0157 17.1859 17.3432 17.5054 17.5552 17.6892 17.7753 18.0119 18.1751 18.3350 18.4459 18.5266 18.7452 18.8061 18.9283 19.1061 19.2326 19.2888 19.4637 19.6223 19.7486 19.8782 19.9880 20.1397 20.1624 20.3111 20.4232 20.4930 20.6582 20.8203 21.0117 21.0724 21.1439 21.2355 21.3091 21.4824 21.5386 21.6582 21.9337 22.0511 22.1151 22.2631 -13.8673 -8.3554 -7.2402 -6.5733 -5.9733 -5.8906 -5.8348 -5.4507 -5.2860 -5.1789 -5.0674 -5.0634 -5.0218 -4.8794 -4.8210 -4.7773 -4.7636 -4.7369 -4.6353 -4.6150 -4.5184 -4.4792 -4.4342 -4.3998 -4.3553 -4.3172 -4.2770 -4.2433 -4.1737 -4.1500 -4.1250 -4.0698 -4.0267 -4.0014 -3.9659 -3.9333 -3.8918 -3.8518 -3.8146 -3.7748 -3.7473 -3.7232 -3.6987 -3.6813 -3.6484 -3.6240 -3.6011 -3.5838 -3.5586 -3.5149 -3.4921 -3.4604 -3.4190 -3.3983 -3.3621 -3.3352 -3.3215 -3.3057 -3.2747 -3.2573 -3.2179 -3.1815 -3.1441 -3.0859 -3.0475 -3.0381 -2.9971 -2.9849 -2.9574 -2.9389 -2.9116 -2.8740 -2.8398 -2.7934 -2.7789 -2.7505 -2.6993 -2.6748 -2.6325 -2.6147 -2.6050 -2.5939 -2.5610 -2.5329 -2.5216 -2.5095 -2.4166 -2.2812 -2.0170 -1.8561 -1.5265 -0.9407 -0.3133 0.0274 0.2858 0.9842 1.2598 1.6509 2.0940 2.4108 2.6511 3.4201 3.8069 4.0352 4.0995 4.5732 4.8219 5.1090 5.4461 5.6442 5.8748 5.9740 6.2247 6.3636 6.5603 6.7454 6.8354 7.1957 7.2654 7.4649 7.5144 7.6522 7.8834 8.0460 8.1711 8.4316 8.5794 8.8718 9.0405 9.2114 9.3226 9.4517 9.6218 9.8692 10.0618 10.1858 10.2864 10.5544 10.7345 10.8628 10.9130 11.0877 11.3645 11.5701 11.7628 11.8702 12.0659 12.2646 12.3563 12.4547 12.6244 12.7672 12.8319 12.9445 13.1803 13.2522 13.3684 13.4853 13.6541 13.8146 14.0117 14.2354 14.3181 14.3882 14.5807 14.7281 14.8175 14.9879 15.0697 15.3176 15.4505 15.4948 15.7410 15.8060 15.9219 16.0505 16.1985 16.3223 16.3794 16.5196 16.6296 16.9347 17.0179 17.1850 17.3420 17.5051 17.5529 17.6885 17.7727 18.0139 18.1821 18.3378 18.4482 18.5273 18.7386 18.8038 18.9268 19.1026 19.2301 19.2906 19.4669 19.6258 19.7512 19.8772 19.9850 20.1343 20.1645 20.3121 20.4229 20.4889 20.6531 20.8185 21.0117 21.0766 21.1472 21.2390 21.3106 21.4848 21.5374 21.6546 21.9343 22.0495 22.1171 22.2638 -13.8572 -7.5254 -7.5099 -6.5572 -6.5136 -5.9284 -5.6043 -5.3857 -5.3610 -4.9907 -4.9347 -4.9074 -4.8901 -4.8611 -4.7801 -4.7600 -4.6769 -4.5940 -4.5687 -4.5503 -4.5163 -4.4746 -4.4562 -4.4350 -4.3768 -4.3393 -4.3157 -4.2569 -4.2314 -4.2264 -4.1776 -4.1702 -4.0688 -4.0484 -3.9867 -3.9709 -3.9516 -3.9286 -3.8944 -3.8145 -3.7906 -3.7886 -3.7763 -3.7434 -3.6960 -3.6849 -3.6462 -3.6220 -3.6022 -3.5635 -3.5420 -3.5346 -3.5051 -3.4386 -3.4142 -3.3567 -3.3058 -3.2929 -3.2759 -3.2472 -3.2083 -3.1951 -3.1432 -3.1114 -3.0899 -3.0656 -3.0472 -3.0352 -3.0295 -2.9857 -2.9334 -2.9247 -2.8989 -2.8611 -2.8266 -2.8196 -2.7992 -2.7664 -2.6985 -2.6727 -2.6149 -2.6100 -2.5907 -2.5577 -2.5246 -2.5092 -2.4338 -2.3448 -1.9804 -1.6541 -1.6055 -1.2438 -0.1767 0.2318 0.3524 0.7026 1.1600 2.0217 2.4199 2.4837 3.1136 3.9854 4.1135 4.3089 4.5640 4.5869 4.8533 4.9258 5.1689 5.3217 5.5931 6.1052 6.3916 6.4679 6.6930 6.9379 7.0767 7.1542 7.3115 7.5508 7.6216 7.9657 8.1123 8.2424 8.5007 8.6116 8.7111 8.9025 8.9876 9.3263 9.5002 9.5515 9.7259 9.8302 9.9643 10.1437 10.2910 10.4443 10.6038 10.7752 10.8427 10.9692 11.2280 11.2901 11.5094 11.7342 11.9267 12.0738 12.2575 12.3652 12.5208 12.6258 12.7818 12.9641 13.0186 13.1819 13.4684 13.5036 13.6557 13.7938 13.9732 14.1403 14.2298 14.4107 14.5276 14.6373 14.7180 14.7620 14.9790 15.1243 15.2196 15.4622 15.6061 15.6469 15.7169 16.0055 16.1082 16.2656 16.4504 16.5742 16.6359 16.8259 16.9973 17.0364 17.0903 17.3990 17.4563 17.7116 17.7672 17.9071 18.1240 18.2906 18.4286 18.5427 18.6932 18.8198 19.0958 19.1654 19.2610 19.4310 19.5394 19.6461 19.6907 19.8022 19.9228 20.0914 20.2102 20.3034 20.3624 20.4663 20.5233 20.5760 20.6506 20.7963 20.9403 21.0789 21.2294 21.3253 21.4655 21.4956 21.6182 21.7666 21.9182 21.9850 -13.8571 -7.5251 -7.5093 -6.5570 -6.5140 -5.9291 -5.6037 -5.3842 -5.3591 -4.9901 -4.9332 -4.9061 -4.8877 -4.8582 -4.7825 -4.7588 -4.6771 -4.5936 -4.5677 -4.5497 -4.5169 -4.4759 -4.4566 -4.4347 -4.3795 -4.3408 -4.3178 -4.2582 -4.2324 -4.2272 -4.1785 -4.1717 -4.0677 -4.0487 -3.9892 -3.9720 -3.9525 -3.9300 -3.8953 -3.8158 -3.7894 -3.7881 -3.7764 -3.7440 -3.6980 -3.6878 -3.6445 -3.6214 -3.6022 -3.5630 -3.5424 -3.5352 -3.5047 -3.4395 -3.4125 -3.3560 -3.3066 -3.2946 -3.2745 -3.2448 -3.2078 -3.1947 -3.1449 -3.1129 -3.0911 -3.0654 -3.0462 -3.0360 -3.0299 -2.9853 -2.9336 -2.9250 -2.8993 -2.8599 -2.8261 -2.8194 -2.7988 -2.7649 -2.6993 -2.6736 -2.6166 -2.6115 -2.5917 -2.5586 -2.5216 -2.5076 -2.4338 -2.3437 -1.9802 -1.6507 -1.6035 -1.2413 -0.1780 0.2322 0.3542 0.7031 1.1616 2.0220 2.4232 2.4852 3.1125 3.9930 4.1111 4.3096 4.5621 4.5860 4.8474 4.9259 5.1677 5.3193 5.5903 6.1014 6.3878 6.4685 6.6895 6.9427 7.0725 7.1540 7.3115 7.5478 7.6292 7.9671 8.1130 8.2414 8.4967 8.6150 8.7099 8.9058 8.9859 9.3245 9.5056 9.5574 9.7292 9.8298 9.9622 10.1458 10.2874 10.4423 10.6093 10.7766 10.8466 10.9685 11.2255 11.2856 11.5093 11.7302 11.9235 12.0730 12.2497 12.3603 12.5224 12.6305 12.7814 12.9661 13.0200 13.1811 13.4695 13.5062 13.6527 13.7952 13.9762 14.1436 14.2315 14.4126 14.5293 14.6354 14.7179 14.7589 14.9831 15.1290 15.2203 15.4609 15.6110 15.6487 15.7194 16.0054 16.1051 16.2649 16.4474 16.5731 16.6345 16.8230 16.9986 17.0334 17.0884 17.4000 17.4580 17.7154 17.7644 17.9111 18.1246 18.2928 18.4279 18.5390 18.6938 18.8185 19.0951 19.1678 19.2663 19.4299 19.5364 19.6473 19.6901 19.8000 19.9285 20.0896 20.2094 20.3068 20.3615 20.4665 20.5233 20.5721 20.6535 20.7915 20.9390 21.0789 21.2242 21.3244 21.4611 21.4969 21.6166 21.7720 21.9143 21.9878 -13.8673 -8.3556 -7.2402 -6.5746 -5.9729 -5.8911 -5.8335 -5.4507 -5.2870 -5.1804 -5.0674 -5.0626 -5.0228 -4.8810 -4.8241 -4.7779 -4.7658 -4.7372 -4.6351 -4.6140 -4.5193 -4.4803 -4.4327 -4.3986 -4.3544 -4.3158 -4.2767 -4.2409 -4.1747 -4.1495 -4.1255 -4.0691 -4.0270 -4.0000 -3.9636 -3.9336 -3.8910 -3.8490 -3.8107 -3.7758 -3.7426 -3.7247 -3.6997 -3.6838 -3.6466 -3.6232 -3.6008 -3.5848 -3.5600 -3.5153 -3.4915 -3.4600 -3.4186 -3.3995 -3.3621 -3.3357 -3.3216 -3.3052 -3.2754 -3.2564 -3.2165 -3.1787 -3.1435 -3.0854 -3.0489 -3.0392 -2.9971 -2.9853 -2.9580 -2.9396 -2.9094 -2.8736 -2.8402 -2.7939 -2.7790 -2.7521 -2.6993 -2.6739 -2.6313 -2.6133 -2.6038 -2.5935 -2.5602 -2.5320 -2.5248 -2.5112 -2.4169 -2.2810 -2.0186 -1.8585 -1.5271 -0.9433 -0.3131 0.0285 0.2865 0.9813 1.2584 1.6519 2.0932 2.4068 2.6354 3.4185 3.8165 4.0444 4.1031 4.5684 4.8261 5.1151 5.4441 5.6600 5.8448 5.9732 6.2749 6.3651 6.5371 6.7200 6.8238 7.1838 7.3158 7.4637 7.5360 7.6988 7.8414 8.0033 8.2035 8.4097 8.4970 8.9504 9.0757 9.1625 9.2444 9.4765 9.6300 9.8984 10.0915 10.2415 10.3003 10.5628 10.7227 10.8239 10.9232 11.0620 11.3346 11.5548 11.7813 11.9313 12.0299 12.2389 12.3361 12.4151 12.6601 12.7502 12.8798 12.9459 13.0457 13.1324 13.4680 13.5837 13.7292 13.9760 14.0128 14.2115 14.2843 14.4152 14.5862 14.7019 14.8180 14.9475 15.0915 15.2790 15.3285 15.4059 15.5807 15.8212 15.9894 16.1021 16.2269 16.3224 16.4187 16.6053 16.7519 16.9653 17.0877 17.1764 17.2319 17.3992 17.5357 17.7087 17.8242 17.9975 18.1515 18.2352 18.4495 18.5074 18.6614 18.8063 19.0243 19.1389 19.2829 19.3691 19.5249 19.7225 19.7993 19.8750 19.9033 20.0188 20.1095 20.2822 20.4259 20.5079 20.6468 20.8091 20.8951 21.0499 21.1482 21.2099 21.3399 21.5582 21.6750 21.8107 21.8890 22.0270 22.0531 22.1902 -13.8673 -8.3555 -7.2402 -6.5732 -5.9734 -5.8922 -5.8348 -5.4484 -5.2857 -5.1788 -5.0677 -5.0629 -5.0231 -4.8808 -4.8218 -4.7780 -4.7652 -4.7367 -4.6358 -4.6148 -4.5194 -4.4795 -4.4327 -4.3995 -4.3547 -4.3170 -4.2774 -4.2430 -4.1724 -4.1511 -4.1250 -4.0700 -4.0276 -4.0025 -3.9650 -3.9346 -3.8923 -3.8484 -3.8120 -3.7749 -3.7416 -3.7238 -3.6973 -3.6822 -3.6459 -3.6238 -3.6007 -3.5870 -3.5619 -3.5149 -3.4916 -3.4602 -3.4182 -3.3986 -3.3618 -3.3359 -3.3207 -3.3066 -3.2766 -3.2563 -3.2161 -3.1790 -3.1436 -3.0865 -3.0489 -3.0395 -2.9975 -2.9854 -2.9585 -2.9383 -2.9096 -2.8741 -2.8397 -2.7936 -2.7788 -2.7511 -2.6994 -2.6746 -2.6315 -2.6146 -2.6046 -2.5943 -2.5619 -2.5333 -2.5222 -2.5094 -2.4171 -2.2816 -2.0183 -1.8566 -1.5250 -0.9402 -0.3134 0.0282 0.2868 0.9822 1.2600 1.6510 2.0932 2.4083 2.6347 3.4208 3.8165 4.0448 4.1020 4.5690 4.8217 5.1153 5.4433 5.6592 5.8465 5.9739 6.2704 6.3604 6.5374 6.7228 6.8239 7.1800 7.3151 7.4669 7.5340 7.6994 7.8424 8.0092 8.2009 8.4127 8.4924 8.9537 9.0744 9.1639 9.2479 9.4767 9.6224 9.8986 10.1007 10.2449 10.2979 10.5639 10.7192 10.8226 10.9195 11.0639 11.3274 11.5590 11.7821 11.9302 12.0327 12.2400 12.3370 12.4170 12.6600 12.7514 12.8824 12.9439 13.0401 13.1315 13.4686 13.5790 13.7259 13.9787 14.0152 14.2141 14.2828 14.4123 14.5856 14.7021 14.8165 14.9519 15.0908 15.2825 15.3303 15.4089 15.5853 15.8220 15.9836 16.1031 16.2284 16.3161 16.4219 16.6059 16.7568 16.9645 17.0909 17.1785 17.2274 17.3990 17.5315 17.7080 17.8249 17.9920 18.1488 18.2459 18.4471 18.5048 18.6603 18.8137 19.0285 19.1361 19.2792 19.3707 19.5214 19.7237 19.7959 19.8813 19.9009 20.0191 20.1076 20.2799 20.4304 20.5079 20.6481 20.8112 20.8944 21.0463 21.1515 21.2078 21.3371 21.5519 21.6743 21.8092 21.8859 22.0285 22.0528 22.1939 -13.8900 -8.9550 -7.7806 -6.3454 -5.8285 -5.8085 -5.5783 -5.4984 -5.4787 -5.3061 -5.2505 -5.2451 -5.1425 -5.0062 -4.9300 -4.9213 -4.9131 -4.8660 -4.7754 -4.7646 -4.6485 -4.5574 -4.5442 -4.4033 -4.2950 -4.2521 -4.1561 -4.0736 -4.0599 -4.0126 -3.9987 -3.9536 -3.8906 -3.8378 -3.8313 -3.8213 -3.7960 -3.7636 -3.7502 -3.7393 -3.7199 -3.7127 -3.6969 -3.6709 -3.6391 -3.6120 -3.5981 -3.5739 -3.5456 -3.4985 -3.4533 -3.4196 -3.3063 -3.2875 -3.2611 -3.1953 -3.1873 -3.1331 -3.1175 -3.0936 -3.0491 -3.0014 -2.9638 -2.9550 -2.9338 -2.9286 -2.8884 -2.8681 -2.8444 -2.7720 -2.7637 -2.7344 -2.7316 -2.7034 -2.6917 -2.6740 -2.6274 -2.6088 -2.6053 -2.5995 -2.5852 -2.5429 -2.5063 -2.5008 -2.4528 -2.4057 -2.2387 -2.0480 -2.0080 -1.6194 -1.4970 -0.7935 -0.1667 -0.0063 0.0425 0.5046 0.9154 1.3461 1.6303 2.0698 2.3344 3.3744 3.4085 3.6039 3.9866 4.1943 4.2272 4.6047 4.8554 5.0781 5.1680 5.4459 5.4907 5.9432 6.2421 6.5091 6.8533 7.0312 7.0692 7.4340 7.5148 7.5888 8.0787 8.1139 8.3695 8.4966 8.7556 8.8434 8.9635 9.2867 9.3631 9.6106 9.8897 10.1355 10.2372 10.5024 10.5689 10.6483 10.8112 10.9571 11.2215 11.2705 11.4820 11.5414 11.6402 11.6826 11.7597 12.2911 12.4728 12.5102 12.6038 12.7507 12.8212 12.9410 13.2050 13.3381 13.3577 13.7462 13.8556 13.8975 14.1622 14.3214 14.4006 14.5102 14.7366 14.8041 15.0439 15.1832 15.2070 15.4566 15.5014 15.7414 15.7742 15.9780 16.1462 16.2877 16.3295 16.5791 16.7984 16.9721 17.0515 17.2639 17.3972 17.4953 17.5770 17.7341 17.8254 17.9776 17.9837 18.3142 18.4957 18.6173 18.8183 18.8266 19.0094 19.1503 19.2131 19.3390 19.4083 19.5032 19.5776 19.7425 19.9028 20.0052 20.0332 20.1387 20.2510 20.4277 20.4762 20.5717 20.7178 20.7438 20.8067 20.9689 21.2670 21.5103 21.5245 21.5581 21.6530 21.7888 21.8379 21.9406 22.0267 22.2110 -13.8831 -8.8029 -7.6420 -6.2633 -6.2062 -5.7182 -5.4906 -5.4040 -5.3996 -5.2900 -5.2619 -5.2387 -5.0384 -5.0142 -4.9145 -4.8955 -4.8716 -4.8469 -4.7269 -4.7203 -4.6076 -4.5259 -4.5143 -4.4081 -4.3097 -4.2892 -4.1800 -4.1290 -4.0732 -4.0464 -4.0151 -3.9879 -3.9130 -3.9017 -3.8618 -3.8389 -3.8021 -3.7851 -3.7690 -3.7424 -3.7280 -3.7121 -3.6777 -3.6641 -3.6373 -3.6218 -3.6033 -3.5891 -3.5761 -3.4987 -3.4479 -3.3919 -3.3380 -3.3108 -3.3084 -3.2788 -3.2068 -3.1912 -3.1642 -3.1480 -3.1018 -3.0738 -3.0589 -2.9909 -2.9703 -2.9625 -2.9213 -2.8547 -2.8347 -2.8109 -2.8090 -2.7904 -2.7718 -2.7554 -2.7441 -2.7406 -2.6813 -2.6714 -2.6102 -2.5866 -2.5809 -2.5664 -2.5531 -2.5213 -2.4813 -2.4734 -2.3500 -2.3078 -2.0254 -1.1007 -1.0721 -0.7784 -0.6651 -0.4111 -0.2437 0.7062 1.0294 1.3393 1.8504 2.5577 2.5731 3.4068 3.6166 3.8121 3.8679 4.2058 4.5558 4.5674 5.0581 5.2512 5.3652 5.5216 5.7511 6.2486 6.3819 6.6656 6.7411 6.9874 7.1749 7.3660 7.6347 8.0052 8.1518 8.2151 8.4233 8.6530 8.7465 8.9472 8.9871 9.0540 9.2895 9.3457 9.6647 9.8339 9.8681 10.1763 10.2959 10.4364 10.4984 10.8181 10.9410 11.0341 11.3502 11.4605 11.6524 11.9433 11.9772 12.0518 12.3337 12.4977 12.7174 12.7397 12.9432 13.1472 13.2741 13.4183 13.6195 13.6785 13.7695 14.2604 14.3720 14.4296 14.5332 14.6367 14.7444 14.7871 14.9016 15.1784 15.3823 15.4310 15.5117 15.6168 15.7340 15.9542 16.1005 16.1167 16.4391 16.4702 16.7294 17.0353 17.0730 17.1732 17.2275 17.4833 17.5695 17.7166 17.7617 17.9491 18.1396 18.2545 18.4323 18.5235 18.6185 18.7366 18.7660 18.9163 18.9976 19.2037 19.3883 19.4377 19.4562 19.5574 19.7614 19.8905 20.0090 20.0412 20.1726 20.2415 20.2519 20.4493 20.6419 20.7466 20.9220 20.9310 20.9815 21.1026 21.2331 21.3818 21.5191 21.5542 21.7168 21.8572 21.9952 22.1354 -13.8673 -8.3555 -7.2403 -6.5735 -5.9740 -5.8922 -5.8340 -5.4487 -5.2866 -5.1800 -5.0666 -5.0629 -5.0235 -4.8790 -4.8225 -4.7790 -4.7652 -4.7366 -4.6339 -4.6140 -4.5193 -4.4810 -4.4339 -4.3991 -4.3533 -4.3161 -4.2775 -4.2421 -4.1732 -4.1518 -4.1251 -4.0691 -4.0280 -4.0012 -3.9651 -3.9323 -3.8930 -3.8483 -3.8112 -3.7753 -3.7403 -3.7231 -3.6981 -3.6823 -3.6457 -3.6248 -3.6005 -3.5870 -3.5619 -3.5146 -3.4921 -3.4596 -3.4195 -3.3994 -3.3618 -3.3350 -3.3208 -3.3067 -3.2759 -3.2564 -3.2175 -3.1811 -3.1435 -3.0869 -3.0493 -3.0395 -2.9985 -2.9862 -2.9580 -2.9385 -2.9095 -2.8735 -2.8403 -2.7938 -2.7781 -2.7507 -2.6989 -2.6746 -2.6308 -2.6145 -2.6045 -2.5942 -2.5620 -2.5330 -2.5231 -2.5097 -2.4157 -2.2810 -2.0183 -1.8585 -1.5250 -0.9404 -0.3136 0.0267 0.2873 0.9813 1.2578 1.6513 2.0923 2.4111 2.6360 3.4224 3.8140 4.0277 4.1251 4.5513 4.8319 5.1286 5.4349 5.6955 5.7810 6.0110 6.3049 6.3756 6.4955 6.6576 6.8443 7.1663 7.3803 7.4422 7.4927 7.7378 7.8595 8.0526 8.2418 8.3208 8.5647 8.8178 9.0462 9.1152 9.2940 9.4621 9.6706 9.9794 10.1294 10.2245 10.3754 10.5086 10.6871 10.8473 10.9720 11.0847 11.2462 11.5533 11.7191 11.8333 12.0124 12.1871 12.3653 12.4829 12.5429 12.7815 12.8917 12.9980 13.1842 13.3973 13.4905 13.5723 13.7327 13.8522 14.0106 14.1298 14.2006 14.4496 14.5200 14.6481 14.7566 14.9434 15.1553 15.2199 15.3614 15.4279 15.5371 15.8184 15.9148 16.1629 16.2297 16.3670 16.4405 16.6810 16.7495 16.9561 17.1510 17.2297 17.3372 17.3932 17.6315 17.7335 17.8589 17.9217 17.9824 18.2721 18.3729 18.6065 18.6787 18.8202 18.9051 18.9680 19.1980 19.2585 19.4924 19.5832 19.7156 19.8083 19.9821 20.0918 20.2107 20.3930 20.4820 20.5722 20.7978 20.9197 20.9915 21.1348 21.1826 21.2922 21.3837 21.5271 21.6985 21.7856 21.8650 21.9798 22.0645 22.1358 -13.8673 -8.3554 -7.2402 -6.5736 -5.9731 -5.8912 -5.8338 -5.4508 -5.2868 -5.1800 -5.0666 -5.0628 -5.0222 -4.8798 -4.8209 -4.7775 -4.7643 -4.7368 -4.6339 -4.6140 -4.5186 -4.4814 -4.4345 -4.3995 -4.3550 -4.3165 -4.2777 -4.2408 -4.1746 -4.1493 -4.1254 -4.0691 -4.0264 -4.0016 -3.9647 -3.9323 -3.8929 -3.8525 -3.8130 -3.7749 -3.7472 -3.7228 -3.6992 -3.6824 -3.6486 -3.6239 -3.6019 -3.5822 -3.5588 -3.5156 -3.4923 -3.4596 -3.4194 -3.3991 -3.3624 -3.3362 -3.3220 -3.3051 -3.2743 -3.2571 -3.2188 -3.1813 -3.1443 -3.0852 -3.0480 -3.0379 -2.9973 -2.9847 -2.9573 -2.9393 -2.9115 -2.8733 -2.8407 -2.7935 -2.7783 -2.7508 -2.6990 -2.6746 -2.6323 -2.6146 -2.6051 -2.5935 -2.5606 -2.5326 -2.5225 -2.5097 -2.4158 -2.2810 -2.0181 -1.8572 -1.5265 -0.9418 -0.3132 0.0274 0.2859 0.9843 1.2577 1.6541 2.0937 2.4097 2.6505 3.4207 3.8034 4.0225 4.1254 4.5487 4.8352 5.1217 5.4357 5.6939 5.7719 6.0109 6.3066 6.3842 6.4964 6.6561 6.8432 7.1725 7.3791 7.4432 7.4910 7.7379 7.8648 8.0483 8.2420 8.3260 8.5724 8.8177 9.0425 9.1164 9.2983 9.4584 9.6681 9.9763 10.1215 10.2209 10.3744 10.5117 10.6837 10.8507 10.9704 11.0863 11.2503 11.5517 11.7173 11.8348 12.0092 12.1888 12.3639 12.4840 12.5460 12.7853 12.8933 12.9968 13.1843 13.3929 13.4919 13.5754 13.7363 13.8529 14.0116 14.1279 14.2023 14.4537 14.5184 14.6475 14.7534 14.9421 15.1481 15.2196 15.3566 15.4304 15.5390 15.8208 15.9152 16.1682 16.2283 16.3662 16.4453 16.6787 16.7509 16.9509 17.1495 17.2301 17.3375 17.3939 17.6314 17.7345 17.8619 17.9187 17.9882 18.2721 18.3712 18.6070 18.6750 18.8152 18.9051 18.9665 19.1995 19.2599 19.4930 19.5818 19.7200 19.8087 19.9796 20.0960 20.2092 20.3937 20.4868 20.5644 20.7947 20.9098 20.9878 21.1371 21.1839 21.3034 21.3892 21.5310 21.6962 21.7861 21.8610 21.9732 22.0622 22.1357 -13.8547 -7.6460 -6.7713 -6.7463 -6.6310 -5.9976 -5.9109 -5.5268 -5.2055 -5.0693 -4.8927 -4.8347 -4.8042 -4.7811 -4.7016 -4.6714 -4.6530 -4.6295 -4.6167 -4.5138 -4.4967 -4.4635 -4.4485 -4.4353 -4.3972 -4.3522 -4.3471 -4.3066 -4.2969 -4.2389 -4.2078 -4.1635 -4.0669 -4.0495 -4.0384 -4.0100 -3.9726 -3.9458 -3.8786 -3.8601 -3.8491 -3.8223 -3.8194 -3.8082 -3.7813 -3.7209 -3.6476 -3.6299 -3.6053 -3.5523 -3.5421 -3.5253 -3.4978 -3.4513 -3.4162 -3.3690 -3.3239 -3.2883 -3.2703 -3.2368 -3.2248 -3.1240 -3.1099 -3.0968 -3.0735 -3.0629 -3.0409 -3.0199 -2.9785 -2.9200 -2.9046 -2.8766 -2.8345 -2.8044 -2.7786 -2.7697 -2.7555 -2.6817 -2.6715 -2.6539 -2.6503 -2.6201 -2.6029 -2.5967 -2.5589 -2.5238 -2.5108 -2.4642 -2.2919 -2.1182 -1.5534 -1.1335 -0.7981 0.4047 1.0265 1.4223 1.8462 2.0631 2.4768 2.7430 3.1297 3.3567 3.7266 3.9732 4.1865 4.4898 4.6093 4.8326 5.1949 5.3658 5.6637 5.7052 5.9290 6.3566 6.5848 6.7848 6.8514 7.1673 7.4960 7.6729 8.0173 8.1266 8.2798 8.4307 8.5033 8.7632 9.0020 9.0819 9.3851 9.4658 9.7177 9.8564 9.9370 10.1658 10.3169 10.3937 10.4727 10.8193 10.9388 11.1028 11.2651 11.3917 11.4665 11.6208 11.6484 11.7440 11.8497 11.8896 12.0796 12.3782 12.4494 12.5047 12.6045 12.7008 12.7819 12.9213 13.0259 13.2156 13.3663 13.5261 13.5851 13.7205 13.8613 14.0486 14.0893 14.3804 14.5496 14.6056 14.6771 14.8571 15.0276 15.2445 15.3919 15.5787 15.6415 15.7811 15.8340 16.0074 16.1114 16.4096 16.5294 16.5908 16.7204 17.0143 17.2159 17.2959 17.4361 17.6867 17.7800 17.9269 18.1382 18.1866 18.3363 18.5070 18.6797 18.7974 19.0811 19.1411 19.2876 19.3611 19.5195 19.6641 19.8784 19.9520 20.1008 20.2407 20.3295 20.4903 20.6953 20.7762 20.9762 21.0133 21.1110 21.2959 21.3405 21.4211 21.6070 21.6936 21.8722 21.9602 22.1104 22.1766 22.2883 22.4607 -13.8547 -7.6457 -6.7709 -6.7465 -6.6309 -5.9977 -5.9111 -5.5260 -5.2045 -5.0703 -4.8916 -4.8321 -4.8043 -4.7815 -4.7006 -4.6692 -4.6534 -4.6291 -4.6169 -4.5145 -4.4969 -4.4636 -4.4498 -4.4360 -4.3990 -4.3523 -4.3460 -4.3074 -4.2968 -4.2384 -4.2072 -4.1644 -4.0673 -4.0497 -4.0384 -4.0101 -3.9759 -3.9466 -3.8777 -3.8595 -3.8490 -3.8226 -3.8203 -3.8071 -3.7854 -3.7222 -3.6496 -3.6297 -3.6073 -3.5468 -3.5418 -3.5253 -3.4980 -3.4522 -3.4146 -3.3712 -3.3235 -3.2881 -3.2694 -3.2347 -3.2257 -3.1262 -3.1083 -3.0970 -3.0732 -3.0623 -3.0420 -3.0203 -2.9787 -2.9195 -2.9043 -2.8762 -2.8344 -2.8041 -2.7780 -2.7701 -2.7559 -2.6830 -2.6709 -2.6552 -2.6507 -2.6186 -2.6023 -2.5966 -2.5589 -2.5237 -2.5108 -2.4639 -2.2922 -2.1182 -1.5502 -1.1349 -0.7981 0.4059 1.0255 1.4230 1.8421 2.0683 2.4812 2.7412 3.1379 3.3595 3.7234 3.9729 4.1888 4.4687 4.6153 4.8331 5.1932 5.3626 5.6631 5.7058 5.9286 6.3519 6.5878 6.7856 6.8502 7.1711 7.4916 7.6817 8.0225 8.1280 8.2796 8.4207 8.5044 8.7648 9.0053 9.0874 9.3800 9.4679 9.7199 9.8572 9.9383 10.1653 10.3131 10.3917 10.4685 10.8180 10.9359 11.1035 11.2655 11.3897 11.4660 11.6211 11.6486 11.7412 11.8491 11.8888 12.0820 12.3753 12.4508 12.5083 12.6061 12.7053 12.7823 12.9192 13.0290 13.2214 13.3631 13.5285 13.5868 13.7228 13.8541 14.0503 14.0893 14.3768 14.5451 14.6045 14.6837 14.8564 15.0306 15.2439 15.3920 15.5830 15.6437 15.7731 15.8345 16.0057 16.1129 16.4060 16.5290 16.5924 16.7247 17.0101 17.2168 17.2940 17.4376 17.6876 17.7858 17.9230 18.1356 18.1892 18.3313 18.5054 18.6822 18.8002 19.0818 19.1382 19.2916 19.3637 19.5161 19.6679 19.8803 19.9486 20.0955 20.2403 20.3288 20.4927 20.6976 20.7754 20.9778 21.0145 21.1068 21.2946 21.3434 21.4215 21.6091 21.6939 21.8718 21.9607 22.1090 22.1767 22.2863 22.4573 -13.8547 -7.6459 -6.7709 -6.7466 -6.6309 -5.9984 -5.9101 -5.5269 -5.2037 -5.0702 -4.8926 -4.8338 -4.8044 -4.7811 -4.7023 -4.6713 -4.6531 -4.6301 -4.6177 -4.5145 -4.4945 -4.4638 -4.4481 -4.4369 -4.3976 -4.3527 -4.3441 -4.3085 -4.2970 -4.2391 -4.2081 -4.1630 -4.0667 -4.0489 -4.0396 -4.0094 -3.9728 -3.9469 -3.8785 -3.8603 -3.8488 -3.8221 -3.8192 -3.8075 -3.7829 -3.7205 -3.6495 -3.6298 -3.6058 -3.5524 -3.5420 -3.5245 -3.4981 -3.4509 -3.4130 -3.3697 -3.3233 -3.2883 -3.2704 -3.2365 -3.2255 -3.1259 -3.1073 -3.0971 -3.0730 -3.0625 -3.0411 -3.0200 -2.9785 -2.9199 -2.9042 -2.8766 -2.8351 -2.8044 -2.7782 -2.7698 -2.7560 -2.6815 -2.6716 -2.6539 -2.6506 -2.6203 -2.6027 -2.5963 -2.5592 -2.5239 -2.5110 -2.4637 -2.2920 -2.1186 -1.5518 -1.1349 -0.7973 0.4053 1.0255 1.4239 1.8455 2.0637 2.4800 2.7362 3.1325 3.3589 3.7195 3.9739 4.1941 4.4823 4.6186 4.8388 5.1878 5.3626 5.6488 5.7012 5.9317 6.3474 6.6504 6.7082 6.8821 7.1725 7.4591 7.8153 7.9953 8.0488 8.3050 8.3646 8.5175 8.7366 8.9252 9.2573 9.4139 9.4567 9.7120 9.7281 9.9948 10.1440 10.1981 10.4774 10.5234 10.8113 10.9542 11.1463 11.2975 11.3257 11.5204 11.6306 11.6919 11.7362 11.8646 11.9431 12.0772 12.2190 12.4013 12.4572 12.5429 12.6496 12.8476 12.8931 12.9773 13.2179 13.4612 13.5246 13.6856 13.8233 13.9004 14.0334 14.1150 14.2916 14.5524 14.6168 14.7554 14.8856 14.9433 15.2316 15.3660 15.4254 15.5730 15.7069 15.9171 16.0623 16.2426 16.3848 16.4923 16.6603 16.7314 17.0354 17.2093 17.3070 17.5216 17.7194 17.7898 17.8870 18.0396 18.1201 18.3130 18.4221 18.6144 18.6336 19.0204 19.2185 19.3591 19.4705 19.5908 19.7328 19.8786 20.0239 20.0888 20.3521 20.3826 20.4475 20.7372 20.8268 21.0195 21.0508 21.2299 21.2627 21.3189 21.4422 21.5519 21.6600 21.8043 21.9668 22.0636 22.1901 22.2706 22.3417 -13.8628 -8.0689 -7.1448 -6.9938 -6.2686 -5.7725 -5.3890 -5.2899 -5.2877 -5.1120 -5.0983 -5.0777 -4.9290 -4.9103 -4.8690 -4.7993 -4.7095 -4.6719 -4.6133 -4.5948 -4.5290 -4.4796 -4.3947 -4.3878 -4.3575 -4.3448 -4.2918 -4.2503 -4.1757 -4.1620 -4.1567 -4.1070 -4.0576 -4.0496 -3.9928 -3.9438 -3.9374 -3.8757 -3.8149 -3.7618 -3.7428 -3.7165 -3.7041 -3.6457 -3.6330 -3.6141 -3.6127 -3.6025 -3.5788 -3.5389 -3.5334 -3.4964 -3.4529 -3.4299 -3.4069 -3.3753 -3.3261 -3.3172 -3.2936 -3.2424 -3.2266 -3.2207 -3.1341 -3.1238 -3.0914 -3.0774 -3.0541 -3.0159 -3.0015 -2.9893 -2.9788 -2.9547 -2.9196 -2.8968 -2.8435 -2.8189 -2.7615 -2.7415 -2.7388 -2.6803 -2.5798 -2.5689 -2.5510 -2.5435 -2.4835 -2.4746 -2.3979 -2.3552 -1.7902 -1.3620 -1.0830 -1.0433 -0.4486 -0.4002 0.0945 0.6820 1.1322 1.1367 2.0935 2.7775 3.3167 3.4583 4.1489 4.3549 4.7014 4.8556 4.8653 5.2985 5.4682 5.5915 6.0005 6.0833 6.1458 6.4805 6.6856 6.7394 7.0652 7.2309 7.2429 7.6180 7.6449 7.6586 7.9608 8.1634 8.3258 8.4373 8.5538 8.6686 8.8170 8.9419 9.2013 9.3447 9.4592 9.5636 9.8652 9.9387 10.0712 10.4269 10.6045 10.6609 10.8397 10.9195 10.9658 11.2394 11.6756 11.7781 11.8372 12.0575 12.1191 12.3234 12.4621 12.5460 12.6802 12.7468 12.9496 13.0300 13.7334 13.9627 14.0888 14.1487 14.2206 14.4498 14.5347 14.6984 14.7568 14.9058 15.1534 15.3245 15.3475 15.5713 15.6030 15.7669 15.8743 15.9396 16.0375 16.2186 16.4406 16.6264 16.7150 16.8013 16.8488 16.9502 17.1885 17.3385 17.3723 17.4870 17.5662 17.6237 17.7040 17.9605 18.3376 18.4066 18.4581 18.4942 18.6753 18.7834 18.8925 18.9609 19.0271 19.0823 19.1907 19.2162 19.3184 19.4659 19.5404 19.7244 19.7339 20.0241 20.0487 20.1560 20.3541 20.4847 20.5481 20.5810 20.8521 20.8799 20.9011 21.2351 21.2944 21.4946 21.5396 21.5992 21.8528 21.8759 -13.8572 -7.5247 -7.5098 -6.5586 -6.5125 -5.9288 -5.6036 -5.3849 -5.3602 -4.9902 -4.9332 -4.9063 -4.8885 -4.8594 -4.7816 -4.7573 -4.6759 -4.5954 -4.5678 -4.5494 -4.5181 -4.4762 -4.4569 -4.4339 -4.3783 -4.3406 -4.3165 -4.2565 -4.2321 -4.2275 -4.1777 -4.1708 -4.0671 -4.0482 -3.9881 -3.9716 -3.9532 -3.9300 -3.8954 -3.8154 -3.7912 -3.7883 -3.7764 -3.7439 -3.6979 -3.6862 -3.6434 -3.6216 -3.6023 -3.5631 -3.5422 -3.5341 -3.5055 -3.4381 -3.4175 -3.3575 -3.3064 -3.2943 -3.2752 -3.2449 -3.2081 -3.1942 -3.1440 -3.1133 -3.0909 -3.0661 -3.0466 -3.0356 -3.0304 -2.9854 -2.9336 -2.9252 -2.8995 -2.8606 -2.8255 -2.8193 -2.7983 -2.7650 -2.6980 -2.6735 -2.6161 -2.6113 -2.5919 -2.5582 -2.5225 -2.5074 -2.4333 -2.3453 -1.9802 -1.6513 -1.6042 -1.2422 -0.1776 0.2320 0.3523 0.7040 1.1620 2.0225 2.4216 2.4838 3.1170 3.9922 4.1079 4.3047 4.5792 4.5891 4.8313 4.9219 5.1647 5.3163 5.6332 6.0606 6.3775 6.5265 6.6144 6.9557 7.1598 7.1889 7.3636 7.4360 7.5573 7.9775 8.0913 8.2981 8.4353 8.6356 8.6971 8.8539 9.0088 9.3579 9.4852 9.6787 9.7100 9.8781 10.0684 10.0935 10.2584 10.4572 10.6209 10.7511 10.8463 10.8967 11.1509 11.2673 11.4697 11.6562 11.7959 11.9945 12.3390 12.4709 12.5734 12.6424 12.8755 13.0648 13.2270 13.3685 13.4625 13.5344 13.5891 13.7564 13.8516 14.0722 14.1329 14.2720 14.4694 14.5279 14.6894 14.8786 14.9240 14.9732 15.1940 15.3968 15.4784 15.7506 15.9747 16.0837 16.2170 16.3974 16.5060 16.5656 16.7108 16.8390 16.8812 17.0090 17.1788 17.4212 17.4461 17.6747 17.7849 17.8633 18.0871 18.1277 18.3737 18.5401 18.6733 18.8563 19.0647 19.2606 19.3227 19.3885 19.5248 19.7114 19.7494 19.8033 19.9425 20.0488 20.1104 20.1642 20.2348 20.3291 20.4280 20.5748 20.7493 20.8100 21.0191 21.1238 21.2798 21.3471 21.4587 21.6939 21.8182 21.9009 22.0410 22.1665</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.74414 0.54733 0.51400 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00673 1.03217 0.76279 0.62678 -0.00032 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00630 1.03365 0.77389 0.63876 -0.00028 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98674 0.93842 0.00648 -0.03239 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98787 0.93898 0.00480 -0.03199 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00559 0.96080 0.87555 -0.00136 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00593 0.95973 0.87429 -0.00131 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00644 1.03361 0.77872 0.63451 -0.00030 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00032 0.02838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00030 0.02666 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.50016 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.49280 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.50385 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00015 0.49057 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00031 0.02549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98788 0.94056 0.00503 -0.03226 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00015 0.49135 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.49725 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.01988 0.03284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00008 1.02077 0.03285 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.02077 0.03158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00575 0.96083 0.87258 -0.00133 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02770 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="5600">-13.9192 -9.4206 -8.2122 -6.7086 -5.8673 -5.5777 -5.5534 -5.5508 -5.4495 -5.4469 -5.4191 -5.2415 -5.1774 -5.1761 -5.0539 -5.0378 -5.0366 -4.9782 -4.9576 -4.9569 -4.7495 -4.6563 -4.6558 -4.4018 -4.1872 -4.1823 -4.0031 -3.9458 -3.9419 -3.9218 -3.9007 -3.8945 -3.8837 -3.8453 -3.8360 -3.8352 -3.7963 -3.7956 -3.7566 -3.7498 -3.7471 -3.6965 -3.6960 -3.5753 -3.5631 -3.5626 -3.4922 -3.4044 -3.4007 -3.3495 -3.3314 -3.3274 -3.2321 -3.2272 -3.1057 -3.0960 -3.0893 -3.0118 -3.0104 -2.9217 -2.8840 -2.8832 -2.7916 -2.7663 -2.7651 -2.6488 -2.6465 -2.6334 -2.6298 -2.6284 -2.5929 -2.5882 -2.5843 -2.5602 -2.5589 -2.5482 -2.5210 -2.5090 -2.5080 -2.4617 -2.4608 -2.4601 -2.4335 -2.4271 -2.3487 -2.3485 -2.3477 -1.5980 -1.0031 -0.9536 -0.9457 -0.3950 -0.1072 -0.1001 0.1281 0.4430 0.4472 0.6614 0.7438 0.7603 1.2799 2.9809 3.0014 3.1584 3.1758 3.4198 3.9119 3.9221 3.9888 4.6153 4.9167 4.9231 4.9378 5.4285 6.1221 6.1366 6.2555 6.5944 6.7523 6.7565 7.4568 7.8503 7.8676 7.8931 8.7787 8.7935 8.9707 9.3102 9.4551 9.4720 9.7180 10.1582 10.2344 10.2533 10.3080 10.3460 10.3973 10.7650 10.9535 11.0423 11.2950 11.4608 11.5798 11.6852 12.0007 12.1301 12.1809 12.4575 12.5127 12.5240 12.5621 12.8091 13.0931 13.1237 13.1881 13.2760 13.6677 13.7903 13.8955 13.9399 13.9829 14.0094 14.3833 14.6748 14.7396 14.8120 15.3193 15.3683 15.6480 15.7455 15.9824 16.0470 16.2441 16.3415 16.4728 16.5426 16.6713 16.7136 17.1355 17.3037 17.3637 17.4769 17.4865 17.5746 17.8706 17.8990 17.9829 18.0672 18.2735 18.4132 18.4290 18.6955 18.7443 18.8598 18.8850 19.1708 19.4092 19.4863 19.5341 19.5857 19.6052 19.6780 19.7519 19.9233 20.0977 20.5045 20.5629 20.6328 20.9002 20.9533 20.9768 20.9950 21.1943 21.2484 21.3671 21.3729 21.4190 21.5549 21.5742 21.5777 21.8491 22.0181 22.0687 22.2810 -13.9081 -9.2641 -8.0662 -6.5827 -5.7721 -5.6830 -5.5249 -5.5096 -5.4770 -5.4007 -5.3826 -5.2651 -5.1516 -5.1324 -5.0149 -4.9995 -4.9927 -4.9487 -4.8887 -4.8778 -4.7153 -4.6209 -4.6195 -4.4019 -4.2229 -4.2073 -4.0584 -3.9932 -3.9809 -3.9634 -3.9082 -3.8865 -3.8775 -3.8704 -3.8539 -3.7854 -3.7831 -3.7678 -3.7452 -3.7428 -3.7165 -3.7137 -3.6526 -3.6521 -3.6269 -3.5563 -3.5194 -3.5065 -3.4656 -3.4205 -3.4026 -3.3296 -3.2846 -3.2358 -3.2281 -3.1343 -3.1307 -3.0022 -2.9770 -2.9565 -2.9307 -2.9049 -2.8893 -2.8119 -2.8115 -2.7734 -2.7659 -2.7503 -2.7005 -2.6697 -2.6618 -2.6523 -2.6397 -2.6125 -2.5884 -2.5751 -2.5726 -2.5508 -2.5478 -2.5293 -2.5044 -2.4988 -2.4599 -2.4338 -2.4249 -2.4073 -2.3550 -1.8506 -1.3528 -1.1606 -1.0083 -0.9728 -0.3882 -0.3264 0.0901 0.3767 0.7036 1.1113 1.3999 1.5014 1.9285 3.1125 3.1488 3.3095 3.4041 3.6383 4.0356 4.1714 4.3499 4.7940 4.9322 4.9607 5.1821 5.5946 6.1783 6.3852 6.5061 6.6764 6.8788 6.9552 7.4709 7.8992 7.9187 8.0159 8.4568 8.7839 8.8161 9.1545 9.3414 9.4907 9.6423 9.7346 9.8288 10.1486 10.2913 10.7234 10.8608 10.9417 11.0219 11.1845 11.2254 11.3250 11.3408 11.6367 11.7672 11.9667 12.1028 12.2761 12.4017 12.4670 12.5761 12.7541 12.7904 13.0860 13.2620 13.3137 13.5096 13.6266 13.7250 14.0540 14.1342 14.1768 14.2098 14.4895 14.5798 14.8125 15.1143 15.2080 15.2784 15.4295 15.5580 15.7563 15.9446 16.0523 16.2047 16.5355 16.8811 17.0494 17.1477 17.3203 17.4532 17.5091 17.6518 17.7724 17.9485 18.0398 18.1523 18.2841 18.4790 18.5560 18.7470 18.8177 18.9051 19.0056 19.1593 19.2237 19.3351 19.4357 19.4946 19.5385 19.6861 19.7419 19.7963 20.0308 20.0936 20.1212 20.2816 20.3699 20.4239 20.5374 20.5758 20.7211 20.9323 21.0775 21.1810 21.2300 21.3033 21.3550 21.3902 21.4956 21.6305 21.6939 21.9370 22.0494 -13.9081 -9.2640 -8.0662 -6.5826 -5.7715 -5.6794 -5.5268 -5.5113 -5.4805 -5.3998 -5.3811 -5.2644 -5.1518 -5.1325 -5.0142 -4.9985 -4.9930 -4.9484 -4.8887 -4.8780 -4.7152 -4.6207 -4.6200 -4.4022 -4.2209 -4.2094 -4.0586 -3.9892 -3.9836 -3.9649 -3.9078 -3.8869 -3.8792 -3.8697 -3.8573 -3.7852 -3.7831 -3.7667 -3.7454 -3.7426 -3.7160 -3.7122 -3.6527 -3.6519 -3.6267 -3.5568 -3.5187 -3.5051 -3.4683 -3.4206 -3.4027 -3.3301 -3.2850 -3.2350 -3.2273 -3.1381 -3.1283 -3.0013 -2.9768 -2.9565 -2.9315 -2.9046 -2.8891 -2.8126 -2.8115 -2.7729 -2.7662 -2.7497 -2.6989 -2.6697 -2.6613 -2.6521 -2.6399 -2.6145 -2.5907 -2.5760 -2.5735 -2.5506 -2.5478 -2.5288 -2.5042 -2.4974 -2.4591 -2.4323 -2.4231 -2.4073 -2.3562 -1.8461 -1.3567 -1.1671 -1.0115 -0.9757 -0.3835 -0.3204 0.0878 0.3793 0.7063 1.1132 1.4095 1.5058 1.9152 3.1113 3.1457 3.2957 3.4067 3.6493 4.0389 4.1661 4.3530 4.7938 4.9290 4.9504 5.1997 5.5924 6.1678 6.3855 6.5114 6.6768 6.8799 6.9532 7.4746 7.9035 7.9116 8.0204 8.4611 8.7802 8.8118 9.1504 9.3413 9.4915 9.6469 9.7394 9.8230 10.1451 10.2921 10.7267 10.8617 10.9403 11.0252 11.1845 11.2256 11.3223 11.3402 11.6389 11.7681 11.9669 12.1000 12.2761 12.4013 12.4653 12.5767 12.7533 12.7897 13.0856 13.2622 13.3235 13.5072 13.6238 13.7230 14.0547 14.1335 14.1782 14.2087 14.4910 14.5800 14.8097 15.1146 15.2077 15.2813 15.4337 15.5551 15.7575 15.9442 16.0530 16.2033 16.5301 16.8763 17.0515 17.1535 17.3239 17.4558 17.5106 17.6518 17.7687 17.9435 18.0306 18.1493 18.2878 18.4841 18.5576 18.7511 18.8153 18.9078 19.0037 19.1578 19.2224 19.3356 19.4343 19.4952 19.5404 19.6889 19.7275 19.8082 20.0277 20.0958 20.1259 20.2752 20.3656 20.4322 20.5491 20.5696 20.7302 20.9302 21.0746 21.1751 21.2265 21.3047 21.3632 21.3949 21.4945 21.6306 21.6919 21.9393 22.0497 -13.8830 -8.8030 -7.6420 -6.2639 -6.2078 -5.7160 -5.4914 -5.4019 -5.3995 -5.2893 -5.2635 -5.2399 -5.0391 -5.0150 -4.9169 -4.8959 -4.8714 -4.8476 -4.7266 -4.7215 -4.6083 -4.5249 -4.5135 -4.4071 -4.3099 -4.2905 -4.1783 -4.1272 -4.0723 -4.0489 -4.0171 -3.9869 -3.9094 -3.8978 -3.8622 -3.8388 -3.7994 -3.7869 -3.7675 -3.7413 -3.7298 -3.7160 -3.6785 -3.6658 -3.6361 -3.6215 -3.6025 -3.5882 -3.5760 -3.4993 -3.4457 -3.3923 -3.3371 -3.3117 -3.3091 -3.2787 -3.2044 -3.1889 -3.1648 -3.1497 -3.1027 -3.0729 -3.0574 -2.9920 -2.9702 -2.9634 -2.9206 -2.8538 -2.8350 -2.8101 -2.8096 -2.7905 -2.7716 -2.7555 -2.7450 -2.7407 -2.6819 -2.6713 -2.6099 -2.5864 -2.5788 -2.5650 -2.5522 -2.5201 -2.4830 -2.4755 -2.3514 -2.3077 -2.0247 -1.0999 -1.0710 -0.7796 -0.6659 -0.4134 -0.2462 0.7050 1.0297 1.3401 1.8484 2.5569 2.5616 3.4205 3.5918 3.8276 3.8761 4.2006 4.5544 4.5930 5.0186 5.2643 5.3708 5.5262 5.7838 6.2398 6.3055 6.6688 6.7923 7.0437 7.1453 7.3622 7.6585 7.9313 8.1785 8.2281 8.3456 8.6481 8.7309 8.9690 8.9866 9.1640 9.2386 9.3188 9.6539 9.8151 9.9859 10.2065 10.3254 10.4861 10.5598 10.6701 10.9357 10.9873 11.3178 11.4401 11.5886 11.6897 11.9217 12.1562 12.4808 12.5816 12.7430 12.9372 13.0176 13.1251 13.3318 13.4195 13.4741 13.7427 13.8133 14.1581 14.2662 14.4150 14.5450 14.6165 14.7391 14.7788 14.8494 15.0807 15.1555 15.2657 15.5601 15.7197 15.8414 16.0619 16.1945 16.2824 16.4940 16.6069 16.6825 16.9106 17.1045 17.2908 17.3364 17.4567 17.4921 17.7403 17.7949 17.8865 18.0018 18.1394 18.3301 18.4757 18.5107 18.6603 18.9071 18.9632 19.0870 19.2139 19.3277 19.4151 19.5337 19.5779 19.7783 19.8726 19.9857 20.0378 20.1317 20.1740 20.2781 20.4428 20.4855 20.7095 20.8658 20.9630 21.0711 21.2461 21.3888 21.4734 21.6085 21.6855 21.7792 21.8238 21.9800 22.1764 -13.8830 -8.8029 -7.6419 -6.2619 -6.2071 -5.7183 -5.4915 -5.4037 -5.4001 -5.2878 -5.2623 -5.2385 -5.0391 -5.0150 -4.9140 -4.8952 -4.8709 -4.8468 -4.7272 -4.7220 -4.6079 -4.5247 -4.5142 -4.4081 -4.3095 -4.2913 -4.1801 -4.1298 -4.0704 -4.0455 -4.0176 -3.9887 -3.9131 -3.9024 -3.8625 -3.8390 -3.8025 -3.7854 -3.7696 -3.7421 -3.7280 -3.7117 -3.6766 -3.6647 -3.6365 -3.6213 -3.6038 -3.5870 -3.5760 -3.4994 -3.4493 -3.3922 -3.3373 -3.3112 -3.3088 -3.2791 -3.2069 -3.1883 -3.1632 -3.1495 -3.1021 -3.0712 -3.0591 -2.9903 -2.9702 -2.9628 -2.9196 -2.8560 -2.8357 -2.8106 -2.8093 -2.7897 -2.7720 -2.7552 -2.7446 -2.7405 -2.6812 -2.6718 -2.6103 -2.5875 -2.5812 -2.5661 -2.5537 -2.5213 -2.4803 -2.4736 -2.3520 -2.3101 -2.0228 -1.1007 -1.0713 -0.7782 -0.6636 -0.4102 -0.2441 0.7064 1.0310 1.3407 1.8465 2.5588 2.5728 3.4213 3.5898 3.8248 3.8658 4.1979 4.5518 4.5947 5.0183 5.2637 5.3699 5.5178 5.7886 6.2374 6.3105 6.6661 6.7964 7.0443 7.1409 7.3660 7.6574 7.9347 8.1831 8.2302 8.3431 8.6455 8.7311 8.9691 8.9877 9.1660 9.2380 9.3196 9.6444 9.8125 9.9832 10.2137 10.3239 10.4861 10.5605 10.6682 10.9399 10.9910 11.3159 11.4423 11.5920 11.6883 11.9218 12.1512 12.4824 12.5838 12.7416 12.9362 13.0118 13.1270 13.3322 13.4200 13.4774 13.7417 13.8107 14.1673 14.2697 14.4149 14.5411 14.6104 14.7365 14.7796 14.8447 15.0806 15.1565 15.2632 15.5649 15.7183 15.8447 16.0658 16.1968 16.2825 16.4948 16.6122 16.6869 16.9083 17.1013 17.2820 17.3362 17.4575 17.4957 17.7395 17.7990 17.8904 18.0013 18.1355 18.3346 18.4777 18.5107 18.6639 18.9044 18.9590 19.0878 19.2156 19.3251 19.4171 19.5367 19.5698 19.7831 19.8696 19.9850 20.0301 20.1294 20.1759 20.2818 20.4425 20.4927 20.7040 20.8639 20.9642 21.0718 21.2424 21.3866 21.4697 21.6103 21.6806 21.7782 21.8267 21.9826 22.1728 -13.8628 -8.0692 -7.1456 -6.9938 -6.2680 -5.7734 -5.3894 -5.2896 -5.2876 -5.1143 -5.0995 -5.0797 -4.9303 -4.9093 -4.8694 -4.8019 -4.7099 -4.6736 -4.6148 -4.5933 -4.5261 -4.4805 -4.3926 -4.3891 -4.3561 -4.3440 -4.2907 -4.2507 -4.1756 -4.1624 -4.1552 -4.1054 -4.0566 -4.0485 -3.9920 -3.9433 -3.9381 -3.8736 -3.8142 -3.7607 -3.7417 -3.7195 -3.7027 -3.6497 -3.6320 -3.6177 -3.6122 -3.6020 -3.5735 -3.5394 -3.5330 -3.4970 -3.4529 -3.4280 -3.4035 -3.3749 -3.3264 -3.3162 -3.2945 -3.2419 -3.2268 -3.2193 -3.1347 -3.1223 -3.0914 -3.0766 -3.0542 -3.0163 -3.0015 -2.9896 -2.9782 -2.9551 -2.9184 -2.8964 -2.8442 -2.8188 -2.7625 -2.7433 -2.7401 -2.6794 -2.5780 -2.5673 -2.5499 -2.5413 -2.4861 -2.4766 -2.3982 -2.3562 -1.7929 -1.3636 -1.0829 -1.0444 -0.4497 -0.4017 0.0935 0.6811 1.1315 1.1375 2.0911 2.7751 3.3155 3.4537 4.1729 4.3173 4.7427 4.8445 4.8651 5.2591 5.4883 5.5927 6.0149 6.0870 6.1592 6.4932 6.6948 6.7406 6.9386 7.2347 7.3955 7.4976 7.6455 7.7230 7.9309 8.2402 8.3323 8.4664 8.5382 8.6456 8.8023 8.9034 9.1569 9.3258 9.4281 9.6317 9.7451 10.0315 10.1889 10.3895 10.4770 10.6977 10.8812 10.9957 11.0826 11.2467 11.4210 11.6042 11.8415 12.1455 12.2867 12.3551 12.4376 12.5768 12.6618 12.7476 12.9704 13.0794 13.7097 13.9081 14.0058 14.1318 14.3042 14.3815 14.4804 14.6488 14.7784 15.0000 15.1251 15.2942 15.3454 15.5342 15.6435 15.8082 15.8751 16.0614 16.1331 16.2209 16.3828 16.5844 16.7357 16.7916 16.8447 17.0086 17.1319 17.1853 17.3997 17.5115 17.5848 17.7163 17.8724 18.0406 18.1881 18.2846 18.4215 18.4771 18.5604 18.7172 18.7964 18.8982 18.9284 19.0935 19.1345 19.2352 19.4140 19.5039 19.5619 19.6587 19.9588 20.0456 20.1322 20.2559 20.3680 20.4322 20.5450 20.7421 20.8359 20.8787 21.0344 21.1357 21.2512 21.4556 21.5792 21.6999 21.8488 21.9325 -13.8627 -8.0689 -7.1447 -6.9937 -6.2685 -5.7727 -5.3883 -5.2899 -5.2877 -5.1122 -5.0973 -5.0773 -4.9287 -4.9108 -4.8686 -4.7999 -4.7085 -4.6721 -4.6164 -4.5948 -4.5243 -4.4803 -4.3942 -4.3878 -4.3582 -4.3467 -4.2915 -4.2528 -4.1757 -4.1639 -4.1569 -4.1067 -4.0586 -4.0504 -3.9930 -3.9445 -3.9386 -3.8750 -3.8153 -3.7615 -3.7434 -3.7183 -3.7005 -3.6456 -3.6346 -3.6135 -3.6121 -3.6030 -3.5795 -3.5395 -3.5327 -3.4970 -3.4530 -3.4296 -3.4010 -3.3777 -3.3266 -3.3171 -3.2943 -3.2414 -3.2277 -3.2175 -3.1340 -3.1242 -3.0910 -3.0767 -3.0542 -3.0162 -3.0020 -2.9901 -2.9784 -2.9541 -2.9194 -2.8965 -2.8431 -2.8190 -2.7609 -2.7419 -2.7413 -2.6807 -2.5798 -2.5689 -2.5516 -2.5435 -2.4837 -2.4736 -2.3962 -2.3567 -1.7886 -1.3602 -1.0823 -1.0439 -0.4479 -0.3999 0.0948 0.6815 1.1328 1.1374 2.0919 2.7782 3.3177 3.4554 4.1735 4.3175 4.7428 4.8407 4.8600 5.2560 5.4885 5.5919 6.0132 6.0814 6.1574 6.4956 6.6921 6.7413 6.9380 7.2297 7.3988 7.4972 7.6436 7.7241 7.9284 8.2436 8.3351 8.4700 8.5340 8.6464 8.8016 8.9027 9.1614 9.3228 9.4324 9.6389 9.7443 10.0388 10.1950 10.3816 10.4766 10.6986 10.8770 10.9955 11.0814 11.2430 11.4206 11.5998 11.8464 12.1422 12.2856 12.3537 12.4408 12.5817 12.6601 12.7470 12.9638 13.0777 13.7057 13.9133 14.0021 14.1339 14.3095 14.3821 14.4815 14.6519 14.7802 15.0088 15.1244 15.2850 15.3464 15.5388 15.6447 15.8068 15.8754 16.0649 16.1301 16.2204 16.3857 16.5801 16.7462 16.7887 16.8443 17.0118 17.1339 17.1884 17.3994 17.5107 17.5818 17.7162 17.8749 18.0390 18.1880 18.2837 18.4202 18.4747 18.5604 18.7163 18.8005 18.9005 18.9274 19.0978 19.1339 19.2366 19.4114 19.5034 19.5555 19.6544 19.9529 20.0473 20.1243 20.2581 20.3704 20.4311 20.5513 20.7388 20.8386 20.8723 21.0315 21.1409 21.2517 21.4591 21.5817 21.7003 21.8498 21.9191 -13.9081 -9.2640 -8.0662 -6.5826 -5.7718 -5.6798 -5.5262 -5.5115 -5.4803 -5.3987 -5.3821 -5.2659 -5.1507 -5.1316 -5.0144 -4.9982 -4.9933 -4.9493 -4.8881 -4.8780 -4.7150 -4.6212 -4.6197 -4.4019 -4.2234 -4.2059 -4.0585 -3.9939 -3.9804 -3.9632 -3.9077 -3.8869 -3.8789 -3.8717 -3.8550 -3.7852 -3.7833 -3.7668 -3.7458 -3.7422 -3.7157 -3.7144 -3.6528 -3.6516 -3.6266 -3.5568 -3.5194 -3.5078 -3.4653 -3.4196 -3.4034 -3.3285 -3.2846 -3.2366 -3.2276 -3.1382 -3.1283 -3.0015 -2.9768 -2.9566 -2.9308 -2.9051 -2.8894 -2.8124 -2.8113 -2.7725 -2.7666 -2.7491 -2.7009 -2.6697 -2.6618 -2.6521 -2.6397 -2.6141 -2.5906 -2.5757 -2.5736 -2.5504 -2.5477 -2.5294 -2.5046 -2.4985 -2.4592 -2.4320 -2.4245 -2.4073 -2.3534 -1.8438 -1.3555 -1.1669 -1.0129 -0.9747 -0.3861 -0.3222 0.0911 0.3772 0.7035 1.1139 1.4067 1.5101 1.9165 3.0959 3.1674 3.2996 3.3962 3.6523 4.0309 4.1747 4.3495 4.7884 4.9459 4.9603 5.1582 5.6147 6.1825 6.3785 6.4974 6.6801 6.8796 6.9487 7.4873 7.9038 7.9228 8.0210 8.4633 8.7169 8.8017 9.1426 9.3407 9.4826 9.6913 9.7933 9.8761 10.1454 10.3912 10.6805 10.7245 10.9376 11.0085 11.1194 11.1372 11.2455 11.2587 11.8100 11.8175 12.0361 12.2830 12.3252 12.4632 12.4756 12.6114 12.7636 12.8397 12.9308 13.0945 13.3229 13.3709 13.5559 13.7465 14.0441 14.0758 14.1624 14.4469 14.5033 14.6003 14.6632 15.1393 15.1913 15.3229 15.3325 15.6115 15.9529 15.9793 16.0890 16.1909 16.7142 16.8341 16.9399 17.0994 17.3974 17.4091 17.4776 17.5131 17.6859 17.8325 17.9670 18.0701 18.3728 18.5226 18.6248 18.6508 18.7579 19.0431 19.0608 19.1985 19.3412 19.3703 19.4188 19.5293 19.5820 19.7237 19.7511 19.8676 19.9297 20.1072 20.1298 20.2270 20.3467 20.3971 20.5678 20.5821 20.8398 20.9305 20.9663 21.0762 21.2124 21.2417 21.3921 21.4732 21.5042 21.6218 21.6514 21.9458 22.1961 -13.8900 -8.9550 -7.7807 -6.3456 -5.8289 -5.8084 -5.5785 -5.4981 -5.4787 -5.3057 -5.2529 -5.2448 -5.1418 -5.0031 -4.9298 -4.9226 -4.9128 -4.8670 -4.7749 -4.7646 -4.6480 -4.5577 -4.5447 -4.4026 -4.2952 -4.2492 -4.1580 -4.0737 -4.0613 -4.0123 -3.9980 -3.9531 -3.8907 -3.8377 -3.8309 -3.8200 -3.7957 -3.7639 -3.7504 -3.7392 -3.7190 -3.7136 -3.6971 -3.6709 -3.6394 -3.6120 -3.5988 -3.5729 -3.5477 -3.4983 -3.4528 -3.4196 -3.3048 -3.2874 -3.2618 -3.1945 -3.1871 -3.1337 -3.1191 -3.0930 -3.0500 -3.0027 -2.9629 -2.9561 -2.9341 -2.9286 -2.8880 -2.8688 -2.8445 -2.7722 -2.7631 -2.7343 -2.7318 -2.7036 -2.6916 -2.6737 -2.6276 -2.6085 -2.6053 -2.5997 -2.5850 -2.5431 -2.5067 -2.5012 -2.4542 -2.4026 -2.2383 -2.0472 -2.0091 -1.6180 -1.4958 -0.7953 -0.1634 -0.0072 0.0422 0.4994 0.9091 1.3498 1.6334 2.0686 2.3373 3.3693 3.4153 3.6092 3.9814 4.1993 4.2260 4.6021 4.8389 5.0846 5.1780 5.4432 5.4861 5.9438 6.2613 6.5071 6.8314 7.0222 7.0752 7.4544 7.5341 7.5913 8.0182 8.1417 8.3467 8.4593 8.7563 8.8888 8.9803 9.3272 9.4227 9.6366 9.8556 9.9677 10.2157 10.4480 10.5887 10.6972 10.7717 11.0094 11.2358 11.3630 11.5240 11.5936 11.6084 11.7258 11.8813 12.0751 12.3534 12.4497 12.5747 12.6846 12.8585 12.9376 13.2486 13.4632 13.6075 13.6683 13.7929 14.0008 14.1548 14.2011 14.3426 14.5222 14.7125 14.7743 14.9355 15.0953 15.2778 15.4227 15.5340 15.7904 15.8568 16.1246 16.2407 16.2927 16.3366 16.5107 16.6959 16.8477 17.0817 17.2578 17.3996 17.4190 17.6106 17.7375 17.8752 18.0527 18.1792 18.2943 18.3875 18.5638 18.7484 18.8768 19.0186 19.1003 19.2574 19.3189 19.3787 19.5233 19.6104 19.7036 19.8143 19.8509 19.9840 20.0789 20.2491 20.4196 20.5243 20.6558 20.7418 20.8101 20.9608 21.1942 21.3978 21.4472 21.4856 21.5549 21.6449 21.6887 21.7848 21.8758 21.9696 22.0526 -13.8900 -8.9549 -7.7806 -6.3452 -5.8271 -5.8071 -5.5784 -5.4996 -5.4807 -5.3081 -5.2517 -5.2433 -5.1414 -5.0040 -4.9280 -4.9220 -4.9116 -4.8669 -4.7750 -4.7644 -4.6477 -4.5580 -4.5448 -4.4033 -4.2950 -4.2512 -4.1585 -4.0740 -4.0596 -4.0109 -3.9958 -3.9542 -3.8870 -3.8419 -3.8359 -3.8258 -3.7971 -3.7651 -3.7514 -3.7376 -3.7193 -3.7125 -3.6940 -3.6702 -3.6383 -3.6114 -3.5999 -3.5724 -3.5468 -3.4991 -3.4538 -3.4195 -3.3052 -3.2878 -3.2595 -3.1997 -3.1864 -3.1316 -3.1185 -3.0937 -3.0486 -3.0011 -2.9623 -2.9548 -2.9345 -2.9290 -2.8874 -2.8695 -2.8449 -2.7716 -2.7645 -2.7347 -2.7328 -2.7035 -2.6914 -2.6738 -2.6275 -2.6115 -2.6051 -2.5995 -2.5864 -2.5420 -2.5052 -2.4994 -2.4533 -2.4037 -2.2359 -2.0467 -2.0082 -1.6212 -1.4983 -0.7942 -0.1661 -0.0124 0.0390 0.5087 0.9193 1.3522 1.6479 2.0660 2.3332 3.3613 3.4042 3.6028 3.9823 4.2007 4.2308 4.6035 4.8432 5.0853 5.1654 5.4432 5.4974 5.9397 6.2494 6.5111 6.8445 7.0250 7.0684 7.4542 7.5335 7.5872 8.0213 8.1435 8.3468 8.4769 8.7566 8.8757 8.9777 9.3134 9.4313 9.6360 9.8570 9.9698 10.2127 10.4488 10.5948 10.7040 10.7656 11.0093 11.2340 11.3611 11.5201 11.5943 11.6084 11.7268 11.8830 12.0703 12.3540 12.4553 12.5718 12.6860 12.8569 12.9357 13.2509 13.4673 13.6145 13.6666 13.7929 13.9990 14.1531 14.2016 14.3381 14.5238 14.7132 14.7727 14.9352 15.0972 15.2815 15.4246 15.5339 15.7871 15.8530 16.1275 16.2394 16.2882 16.3379 16.5146 16.6918 16.8415 17.0870 17.2581 17.4006 17.4206 17.6143 17.7386 17.8853 18.0560 18.1711 18.2947 18.3851 18.5624 18.7450 18.8761 19.0196 19.1038 19.2530 19.3118 19.3788 19.5247 19.6141 19.7016 19.8175 19.8541 19.9742 20.0789 20.2328 20.4228 20.5239 20.6696 20.7419 20.8115 20.9573 21.1960 21.3967 21.4456 21.4925 21.5693 21.6475 21.6923 21.7986 21.8760 21.9653 22.0543 -13.8673 -8.3556 -7.2403 -6.5746 -5.9737 -5.8904 -5.8338 -5.4508 -5.2872 -5.1805 -5.0675 -5.0627 -5.0229 -4.8789 -4.8248 -4.7787 -4.7654 -4.7371 -4.6346 -4.6142 -4.5191 -4.4798 -4.4336 -4.3985 -4.3532 -4.3158 -4.2760 -4.2424 -4.1747 -4.1508 -4.1251 -4.0689 -4.0279 -3.9987 -3.9649 -3.9322 -3.8908 -3.8481 -3.8112 -3.7761 -3.7417 -3.7246 -3.7000 -3.6826 -3.6462 -3.6243 -3.6000 -3.5862 -3.5596 -3.5144 -3.4919 -3.4600 -3.4196 -3.3995 -3.3618 -3.3341 -3.3213 -3.3057 -3.2753 -3.2564 -3.2172 -3.1810 -3.1432 -3.0864 -3.0488 -3.0394 -2.9979 -2.9863 -2.9576 -2.9394 -2.9094 -2.8736 -2.8400 -2.7940 -2.7789 -2.7515 -2.6992 -2.6741 -2.6308 -2.6134 -2.6037 -2.5936 -2.5607 -2.5320 -2.5248 -2.5113 -2.4163 -2.2805 -2.0175 -1.8594 -1.5271 -0.9424 -0.3134 0.0270 0.2870 0.9803 1.2583 1.6489 2.0926 2.4108 2.6370 3.4196 3.8185 4.0343 4.1055 4.5738 4.8235 5.1151 5.4482 5.6481 5.8793 5.9742 6.2226 6.3653 6.5574 6.7464 6.8345 7.1971 7.2628 7.4618 7.5113 7.6539 7.8853 8.0428 8.1709 8.4220 8.5785 8.8713 9.0359 9.2081 9.3235 9.4525 9.6325 9.8759 10.0564 10.1841 10.2930 10.5482 10.7363 10.8640 10.9194 11.0929 11.3592 11.5678 11.7603 11.8743 12.0643 12.2648 12.3568 12.4493 12.6231 12.7656 12.8323 12.9460 13.1803 13.2517 13.3667 13.4866 13.6559 13.8132 14.0150 14.2371 14.3176 14.3806 14.5829 14.7298 14.8168 14.9879 15.0683 15.3208 15.4511 15.4914 15.7418 15.8031 15.9204 16.0472 16.1961 16.3213 16.3802 16.5167 16.6343 16.9352 17.0157 17.1859 17.3432 17.5054 17.5552 17.6892 17.7753 18.0119 18.1751 18.3350 18.4459 18.5266 18.7452 18.8061 18.9283 19.1061 19.2326 19.2888 19.4637 19.6223 19.7486 19.8782 19.9880 20.1397 20.1624 20.3111 20.4232 20.4930 20.6582 20.8203 21.0117 21.0724 21.1439 21.2355 21.3091 21.4824 21.5386 21.6582 21.9337 22.0511 22.1151 22.2631 -13.8673 -8.3554 -7.2402 -6.5733 -5.9733 -5.8906 -5.8348 -5.4507 -5.2860 -5.1789 -5.0674 -5.0634 -5.0218 -4.8794 -4.8210 -4.7773 -4.7636 -4.7369 -4.6353 -4.6150 -4.5184 -4.4792 -4.4342 -4.3998 -4.3553 -4.3172 -4.2770 -4.2433 -4.1737 -4.1500 -4.1250 -4.0698 -4.0267 -4.0014 -3.9659 -3.9333 -3.8918 -3.8518 -3.8146 -3.7748 -3.7473 -3.7232 -3.6987 -3.6813 -3.6484 -3.6240 -3.6011 -3.5838 -3.5586 -3.5149 -3.4921 -3.4604 -3.4190 -3.3983 -3.3621 -3.3352 -3.3215 -3.3057 -3.2747 -3.2573 -3.2179 -3.1815 -3.1441 -3.0859 -3.0475 -3.0381 -2.9971 -2.9849 -2.9574 -2.9389 -2.9116 -2.8740 -2.8398 -2.7934 -2.7789 -2.7505 -2.6993 -2.6748 -2.6325 -2.6147 -2.6050 -2.5939 -2.5610 -2.5329 -2.5216 -2.5095 -2.4166 -2.2812 -2.0170 -1.8561 -1.5265 -0.9407 -0.3133 0.0274 0.2858 0.9842 1.2598 1.6509 2.0940 2.4108 2.6511 3.4201 3.8069 4.0352 4.0995 4.5732 4.8219 5.1090 5.4461 5.6442 5.8748 5.9740 6.2247 6.3636 6.5603 6.7454 6.8354 7.1957 7.2654 7.4649 7.5144 7.6522 7.8834 8.0460 8.1711 8.4316 8.5794 8.8718 9.0405 9.2114 9.3226 9.4517 9.6218 9.8692 10.0618 10.1858 10.2864 10.5544 10.7345 10.8628 10.9130 11.0877 11.3645 11.5701 11.7628 11.8702 12.0659 12.2646 12.3563 12.4547 12.6244 12.7672 12.8319 12.9445 13.1803 13.2522 13.3684 13.4853 13.6541 13.8146 14.0117 14.2354 14.3181 14.3882 14.5807 14.7281 14.8175 14.9879 15.0697 15.3176 15.4505 15.4948 15.7410 15.8060 15.9219 16.0505 16.1985 16.3223 16.3794 16.5196 16.6296 16.9347 17.0179 17.1850 17.3420 17.5051 17.5529 17.6885 17.7727 18.0139 18.1821 18.3378 18.4482 18.5273 18.7386 18.8038 18.9268 19.1026 19.2301 19.2906 19.4669 19.6258 19.7512 19.8772 19.9850 20.1343 20.1645 20.3121 20.4229 20.4889 20.6531 20.8185 21.0117 21.0766 21.1472 21.2390 21.3106 21.4848 21.5374 21.6546 21.9343 22.0495 22.1171 22.2638 -13.8572 -7.5254 -7.5099 -6.5572 -6.5136 -5.9284 -5.6043 -5.3857 -5.3610 -4.9907 -4.9347 -4.9074 -4.8901 -4.8611 -4.7801 -4.7600 -4.6769 -4.5940 -4.5687 -4.5503 -4.5163 -4.4746 -4.4562 -4.4350 -4.3768 -4.3393 -4.3157 -4.2569 -4.2314 -4.2264 -4.1776 -4.1702 -4.0688 -4.0484 -3.9867 -3.9709 -3.9516 -3.9286 -3.8944 -3.8145 -3.7906 -3.7886 -3.7763 -3.7434 -3.6960 -3.6849 -3.6462 -3.6220 -3.6022 -3.5635 -3.5420 -3.5346 -3.5051 -3.4386 -3.4142 -3.3567 -3.3058 -3.2929 -3.2759 -3.2472 -3.2083 -3.1951 -3.1432 -3.1114 -3.0899 -3.0656 -3.0472 -3.0352 -3.0295 -2.9857 -2.9334 -2.9247 -2.8989 -2.8611 -2.8266 -2.8196 -2.7992 -2.7664 -2.6985 -2.6727 -2.6149 -2.6100 -2.5907 -2.5577 -2.5246 -2.5092 -2.4338 -2.3448 -1.9804 -1.6541 -1.6055 -1.2438 -0.1767 0.2318 0.3524 0.7026 1.1600 2.0217 2.4199 2.4837 3.1136 3.9854 4.1135 4.3089 4.5640 4.5869 4.8533 4.9258 5.1689 5.3217 5.5931 6.1052 6.3916 6.4679 6.6930 6.9379 7.0767 7.1542 7.3115 7.5508 7.6216 7.9657 8.1123 8.2424 8.5007 8.6116 8.7111 8.9025 8.9876 9.3263 9.5002 9.5515 9.7259 9.8302 9.9643 10.1437 10.2910 10.4443 10.6038 10.7752 10.8427 10.9692 11.2280 11.2901 11.5094 11.7342 11.9267 12.0738 12.2575 12.3652 12.5208 12.6258 12.7818 12.9641 13.0186 13.1819 13.4684 13.5036 13.6557 13.7938 13.9732 14.1403 14.2298 14.4107 14.5276 14.6373 14.7180 14.7620 14.9790 15.1243 15.2196 15.4622 15.6061 15.6469 15.7169 16.0055 16.1082 16.2656 16.4504 16.5742 16.6359 16.8259 16.9973 17.0364 17.0903 17.3990 17.4563 17.7116 17.7672 17.9071 18.1240 18.2906 18.4286 18.5427 18.6932 18.8198 19.0958 19.1654 19.2610 19.4310 19.5394 19.6461 19.6907 19.8022 19.9228 20.0914 20.2102 20.3034 20.3624 20.4663 20.5233 20.5760 20.6506 20.7963 20.9403 21.0789 21.2294 21.3253 21.4655 21.4956 21.6182 21.7666 21.9182 21.9850 -13.8571 -7.5251 -7.5093 -6.5570 -6.5140 -5.9291 -5.6037 -5.3842 -5.3591 -4.9901 -4.9332 -4.9061 -4.8877 -4.8582 -4.7825 -4.7588 -4.6771 -4.5936 -4.5677 -4.5497 -4.5169 -4.4759 -4.4566 -4.4347 -4.3795 -4.3408 -4.3178 -4.2582 -4.2324 -4.2272 -4.1785 -4.1717 -4.0677 -4.0487 -3.9892 -3.9720 -3.9525 -3.9300 -3.8953 -3.8158 -3.7894 -3.7881 -3.7764 -3.7440 -3.6980 -3.6878 -3.6445 -3.6214 -3.6022 -3.5630 -3.5424 -3.5352 -3.5047 -3.4395 -3.4125 -3.3560 -3.3066 -3.2946 -3.2745 -3.2448 -3.2078 -3.1947 -3.1449 -3.1129 -3.0911 -3.0654 -3.0462 -3.0360 -3.0299 -2.9853 -2.9336 -2.9250 -2.8993 -2.8599 -2.8261 -2.8194 -2.7988 -2.7649 -2.6993 -2.6736 -2.6166 -2.6115 -2.5917 -2.5586 -2.5216 -2.5076 -2.4338 -2.3437 -1.9802 -1.6507 -1.6035 -1.2413 -0.1780 0.2322 0.3542 0.7031 1.1616 2.0220 2.4232 2.4852 3.1125 3.9930 4.1111 4.3096 4.5621 4.5860 4.8474 4.9259 5.1677 5.3193 5.5903 6.1014 6.3878 6.4685 6.6895 6.9427 7.0725 7.1540 7.3115 7.5478 7.6292 7.9671 8.1130 8.2414 8.4967 8.6150 8.7099 8.9058 8.9859 9.3245 9.5056 9.5574 9.7292 9.8298 9.9622 10.1458 10.2874 10.4423 10.6093 10.7766 10.8466 10.9685 11.2255 11.2856 11.5093 11.7302 11.9235 12.0730 12.2497 12.3603 12.5224 12.6305 12.7814 12.9661 13.0200 13.1811 13.4695 13.5062 13.6527 13.7952 13.9762 14.1436 14.2315 14.4126 14.5293 14.6354 14.7179 14.7589 14.9831 15.1290 15.2203 15.4609 15.6110 15.6487 15.7194 16.0054 16.1051 16.2649 16.4474 16.5731 16.6345 16.8230 16.9986 17.0334 17.0884 17.4000 17.4580 17.7154 17.7644 17.9111 18.1246 18.2928 18.4279 18.5390 18.6938 18.8185 19.0951 19.1678 19.2663 19.4299 19.5364 19.6473 19.6901 19.8000 19.9285 20.0896 20.2094 20.3068 20.3615 20.4665 20.5233 20.5721 20.6535 20.7915 20.9390 21.0789 21.2242 21.3244 21.4611 21.4969 21.6166 21.7720 21.9143 21.9878 -13.8673 -8.3556 -7.2402 -6.5746 -5.9729 -5.8911 -5.8335 -5.4507 -5.2870 -5.1804 -5.0674 -5.0626 -5.0228 -4.8810 -4.8241 -4.7779 -4.7658 -4.7372 -4.6351 -4.6140 -4.5193 -4.4803 -4.4327 -4.3986 -4.3544 -4.3158 -4.2767 -4.2409 -4.1747 -4.1495 -4.1255 -4.0691 -4.0270 -4.0000 -3.9636 -3.9336 -3.8910 -3.8490 -3.8107 -3.7758 -3.7426 -3.7247 -3.6997 -3.6838 -3.6466 -3.6232 -3.6008 -3.5848 -3.5600 -3.5153 -3.4915 -3.4600 -3.4186 -3.3995 -3.3621 -3.3357 -3.3216 -3.3052 -3.2754 -3.2564 -3.2165 -3.1787 -3.1435 -3.0854 -3.0489 -3.0392 -2.9971 -2.9853 -2.9580 -2.9396 -2.9094 -2.8736 -2.8402 -2.7939 -2.7790 -2.7521 -2.6993 -2.6739 -2.6313 -2.6133 -2.6038 -2.5935 -2.5602 -2.5320 -2.5248 -2.5112 -2.4169 -2.2810 -2.0186 -1.8585 -1.5271 -0.9433 -0.3131 0.0285 0.2865 0.9813 1.2584 1.6519 2.0932 2.4068 2.6354 3.4185 3.8165 4.0444 4.1031 4.5684 4.8261 5.1151 5.4441 5.6600 5.8448 5.9732 6.2749 6.3651 6.5371 6.7200 6.8238 7.1838 7.3158 7.4637 7.5360 7.6988 7.8414 8.0033 8.2035 8.4097 8.4970 8.9504 9.0757 9.1625 9.2444 9.4765 9.6300 9.8984 10.0915 10.2415 10.3003 10.5628 10.7227 10.8239 10.9232 11.0620 11.3346 11.5548 11.7813 11.9313 12.0299 12.2389 12.3361 12.4151 12.6601 12.7502 12.8798 12.9459 13.0457 13.1324 13.4680 13.5837 13.7292 13.9760 14.0128 14.2115 14.2843 14.4152 14.5862 14.7019 14.8180 14.9475 15.0915 15.2790 15.3285 15.4059 15.5807 15.8212 15.9894 16.1021 16.2269 16.3224 16.4187 16.6053 16.7519 16.9653 17.0877 17.1764 17.2319 17.3992 17.5357 17.7087 17.8242 17.9975 18.1515 18.2352 18.4495 18.5074 18.6614 18.8063 19.0243 19.1389 19.2829 19.3691 19.5249 19.7225 19.7993 19.8750 19.9033 20.0188 20.1095 20.2822 20.4259 20.5079 20.6468 20.8091 20.8951 21.0499 21.1482 21.2099 21.3399 21.5582 21.6750 21.8107 21.8890 22.0270 22.0531 22.1902 -13.8673 -8.3555 -7.2402 -6.5732 -5.9734 -5.8922 -5.8348 -5.4484 -5.2857 -5.1788 -5.0677 -5.0629 -5.0231 -4.8808 -4.8218 -4.7780 -4.7652 -4.7367 -4.6358 -4.6148 -4.5194 -4.4795 -4.4327 -4.3995 -4.3547 -4.3170 -4.2774 -4.2430 -4.1724 -4.1511 -4.1250 -4.0700 -4.0276 -4.0025 -3.9650 -3.9346 -3.8923 -3.8484 -3.8120 -3.7749 -3.7416 -3.7238 -3.6973 -3.6822 -3.6459 -3.6238 -3.6007 -3.5870 -3.5619 -3.5149 -3.4916 -3.4602 -3.4182 -3.3986 -3.3618 -3.3359 -3.3207 -3.3066 -3.2766 -3.2563 -3.2161 -3.1790 -3.1436 -3.0865 -3.0489 -3.0395 -2.9975 -2.9854 -2.9585 -2.9383 -2.9096 -2.8741 -2.8397 -2.7936 -2.7788 -2.7511 -2.6994 -2.6746 -2.6315 -2.6146 -2.6046 -2.5943 -2.5619 -2.5333 -2.5222 -2.5094 -2.4171 -2.2816 -2.0183 -1.8566 -1.5250 -0.9402 -0.3134 0.0282 0.2868 0.9822 1.2600 1.6510 2.0932 2.4083 2.6347 3.4208 3.8165 4.0448 4.1020 4.5690 4.8217 5.1153 5.4433 5.6592 5.8465 5.9739 6.2704 6.3604 6.5374 6.7228 6.8239 7.1800 7.3151 7.4669 7.5340 7.6994 7.8424 8.0092 8.2009 8.4127 8.4924 8.9537 9.0744 9.1639 9.2479 9.4767 9.6224 9.8986 10.1007 10.2449 10.2979 10.5639 10.7192 10.8226 10.9195 11.0639 11.3274 11.5590 11.7821 11.9302 12.0327 12.2400 12.3370 12.4170 12.6600 12.7514 12.8824 12.9439 13.0401 13.1315 13.4686 13.5790 13.7259 13.9787 14.0152 14.2141 14.2828 14.4123 14.5856 14.7021 14.8165 14.9519 15.0908 15.2825 15.3303 15.4089 15.5853 15.8220 15.9836 16.1031 16.2284 16.3161 16.4219 16.6059 16.7568 16.9645 17.0909 17.1785 17.2274 17.3990 17.5315 17.7080 17.8249 17.9920 18.1488 18.2459 18.4471 18.5048 18.6603 18.8137 19.0285 19.1361 19.2792 19.3707 19.5214 19.7237 19.7959 19.8813 19.9009 20.0191 20.1076 20.2799 20.4304 20.5079 20.6481 20.8112 20.8944 21.0463 21.1515 21.2078 21.3371 21.5519 21.6743 21.8092 21.8859 22.0285 22.0528 22.1939 -13.8900 -8.9550 -7.7806 -6.3454 -5.8285 -5.8085 -5.5783 -5.4984 -5.4787 -5.3061 -5.2505 -5.2451 -5.1425 -5.0062 -4.9300 -4.9213 -4.9131 -4.8660 -4.7754 -4.7646 -4.6485 -4.5574 -4.5442 -4.4033 -4.2950 -4.2521 -4.1561 -4.0736 -4.0599 -4.0126 -3.9987 -3.9536 -3.8906 -3.8378 -3.8313 -3.8213 -3.7960 -3.7636 -3.7502 -3.7393 -3.7199 -3.7127 -3.6969 -3.6709 -3.6391 -3.6120 -3.5981 -3.5739 -3.5456 -3.4985 -3.4533 -3.4196 -3.3063 -3.2875 -3.2611 -3.1953 -3.1873 -3.1331 -3.1175 -3.0936 -3.0491 -3.0014 -2.9638 -2.9550 -2.9338 -2.9286 -2.8884 -2.8681 -2.8444 -2.7720 -2.7637 -2.7344 -2.7316 -2.7034 -2.6917 -2.6740 -2.6274 -2.6088 -2.6053 -2.5995 -2.5852 -2.5429 -2.5063 -2.5008 -2.4528 -2.4057 -2.2387 -2.0480 -2.0080 -1.6194 -1.4970 -0.7935 -0.1667 -0.0063 0.0425 0.5046 0.9154 1.3461 1.6303 2.0698 2.3344 3.3744 3.4085 3.6039 3.9866 4.1943 4.2272 4.6047 4.8554 5.0781 5.1680 5.4459 5.4907 5.9432 6.2421 6.5091 6.8533 7.0312 7.0692 7.4340 7.5148 7.5888 8.0787 8.1139 8.3695 8.4966 8.7556 8.8434 8.9635 9.2867 9.3631 9.6106 9.8897 10.1355 10.2372 10.5024 10.5689 10.6483 10.8112 10.9571 11.2215 11.2705 11.4820 11.5414 11.6402 11.6826 11.7597 12.2911 12.4728 12.5102 12.6038 12.7507 12.8212 12.9410 13.2050 13.3381 13.3577 13.7462 13.8556 13.8975 14.1622 14.3214 14.4006 14.5102 14.7366 14.8041 15.0439 15.1832 15.2070 15.4566 15.5014 15.7414 15.7742 15.9780 16.1462 16.2877 16.3295 16.5791 16.7984 16.9721 17.0515 17.2639 17.3972 17.4953 17.5770 17.7341 17.8254 17.9776 17.9837 18.3142 18.4957 18.6173 18.8183 18.8266 19.0094 19.1503 19.2131 19.3390 19.4083 19.5032 19.5776 19.7425 19.9028 20.0052 20.0332 20.1387 20.2510 20.4277 20.4762 20.5717 20.7178 20.7438 20.8067 20.9689 21.2670 21.5103 21.5245 21.5581 21.6530 21.7888 21.8379 21.9406 22.0267 22.2110 -13.8831 -8.8029 -7.6420 -6.2633 -6.2062 -5.7182 -5.4906 -5.4040 -5.3996 -5.2900 -5.2619 -5.2387 -5.0384 -5.0142 -4.9145 -4.8955 -4.8716 -4.8469 -4.7269 -4.7203 -4.6076 -4.5259 -4.5143 -4.4081 -4.3097 -4.2892 -4.1800 -4.1290 -4.0732 -4.0464 -4.0151 -3.9879 -3.9130 -3.9017 -3.8618 -3.8389 -3.8021 -3.7851 -3.7690 -3.7424 -3.7280 -3.7121 -3.6777 -3.6641 -3.6373 -3.6218 -3.6033 -3.5891 -3.5761 -3.4987 -3.4479 -3.3919 -3.3380 -3.3108 -3.3084 -3.2788 -3.2068 -3.1912 -3.1642 -3.1480 -3.1018 -3.0738 -3.0589 -2.9909 -2.9703 -2.9625 -2.9213 -2.8547 -2.8347 -2.8109 -2.8090 -2.7904 -2.7718 -2.7554 -2.7441 -2.7406 -2.6813 -2.6714 -2.6102 -2.5866 -2.5809 -2.5664 -2.5531 -2.5213 -2.4813 -2.4734 -2.3500 -2.3078 -2.0254 -1.1007 -1.0721 -0.7784 -0.6651 -0.4111 -0.2437 0.7062 1.0294 1.3393 1.8504 2.5577 2.5731 3.4068 3.6166 3.8121 3.8679 4.2058 4.5558 4.5674 5.0581 5.2512 5.3652 5.5216 5.7511 6.2486 6.3819 6.6656 6.7411 6.9874 7.1749 7.3660 7.6347 8.0052 8.1518 8.2151 8.4233 8.6530 8.7465 8.9472 8.9871 9.0540 9.2895 9.3457 9.6647 9.8339 9.8681 10.1763 10.2959 10.4364 10.4984 10.8181 10.9410 11.0341 11.3502 11.4605 11.6524 11.9433 11.9772 12.0518 12.3337 12.4977 12.7174 12.7397 12.9432 13.1472 13.2741 13.4183 13.6195 13.6785 13.7695 14.2604 14.3720 14.4296 14.5332 14.6367 14.7444 14.7871 14.9016 15.1784 15.3823 15.4310 15.5117 15.6168 15.7340 15.9542 16.1005 16.1167 16.4391 16.4702 16.7294 17.0353 17.0730 17.1732 17.2275 17.4833 17.5695 17.7166 17.7617 17.9491 18.1396 18.2545 18.4323 18.5235 18.6185 18.7366 18.7660 18.9163 18.9976 19.2037 19.3883 19.4377 19.4562 19.5574 19.7614 19.8905 20.0090 20.0412 20.1726 20.2415 20.2519 20.4493 20.6419 20.7466 20.9220 20.9310 20.9815 21.1026 21.2331 21.3818 21.5191 21.5542 21.7168 21.8572 21.9952 22.1354 -13.8673 -8.3555 -7.2403 -6.5735 -5.9740 -5.8922 -5.8340 -5.4487 -5.2866 -5.1800 -5.0666 -5.0629 -5.0235 -4.8790 -4.8225 -4.7790 -4.7652 -4.7366 -4.6339 -4.6140 -4.5193 -4.4810 -4.4339 -4.3991 -4.3533 -4.3161 -4.2775 -4.2421 -4.1732 -4.1518 -4.1251 -4.0691 -4.0280 -4.0012 -3.9651 -3.9323 -3.8930 -3.8483 -3.8112 -3.7753 -3.7403 -3.7231 -3.6981 -3.6823 -3.6457 -3.6248 -3.6005 -3.5870 -3.5619 -3.5146 -3.4921 -3.4596 -3.4195 -3.3994 -3.3618 -3.3350 -3.3208 -3.3067 -3.2759 -3.2564 -3.2175 -3.1811 -3.1435 -3.0869 -3.0493 -3.0395 -2.9985 -2.9862 -2.9580 -2.9385 -2.9095 -2.8735 -2.8403 -2.7938 -2.7781 -2.7507 -2.6989 -2.6746 -2.6308 -2.6145 -2.6045 -2.5942 -2.5620 -2.5330 -2.5231 -2.5097 -2.4157 -2.2810 -2.0183 -1.8585 -1.5250 -0.9404 -0.3136 0.0267 0.2873 0.9813 1.2578 1.6513 2.0923 2.4111 2.6360 3.4224 3.8140 4.0277 4.1251 4.5513 4.8319 5.1286 5.4349 5.6955 5.7810 6.0110 6.3049 6.3756 6.4955 6.6576 6.8443 7.1663 7.3803 7.4422 7.4927 7.7378 7.8595 8.0526 8.2418 8.3208 8.5647 8.8178 9.0462 9.1152 9.2940 9.4621 9.6706 9.9794 10.1294 10.2245 10.3754 10.5086 10.6871 10.8473 10.9720 11.0847 11.2462 11.5533 11.7191 11.8333 12.0124 12.1871 12.3653 12.4829 12.5429 12.7815 12.8917 12.9980 13.1842 13.3973 13.4905 13.5723 13.7327 13.8522 14.0106 14.1298 14.2006 14.4496 14.5200 14.6481 14.7566 14.9434 15.1553 15.2199 15.3614 15.4279 15.5371 15.8184 15.9148 16.1629 16.2297 16.3670 16.4405 16.6810 16.7495 16.9561 17.1510 17.2297 17.3372 17.3932 17.6315 17.7335 17.8589 17.9217 17.9824 18.2721 18.3729 18.6065 18.6787 18.8202 18.9051 18.9680 19.1980 19.2585 19.4924 19.5832 19.7156 19.8083 19.9821 20.0918 20.2107 20.3930 20.4820 20.5722 20.7978 20.9197 20.9915 21.1348 21.1826 21.2922 21.3837 21.5271 21.6985 21.7856 21.8650 21.9798 22.0645 22.1358 -13.8673 -8.3554 -7.2402 -6.5736 -5.9731 -5.8912 -5.8338 -5.4508 -5.2868 -5.1800 -5.0666 -5.0628 -5.0222 -4.8798 -4.8209 -4.7775 -4.7643 -4.7368 -4.6339 -4.6140 -4.5186 -4.4814 -4.4345 -4.3995 -4.3550 -4.3165 -4.2777 -4.2408 -4.1746 -4.1493 -4.1254 -4.0691 -4.0264 -4.0016 -3.9647 -3.9323 -3.8929 -3.8525 -3.8130 -3.7749 -3.7472 -3.7228 -3.6992 -3.6824 -3.6486 -3.6239 -3.6019 -3.5822 -3.5588 -3.5156 -3.4923 -3.4596 -3.4194 -3.3991 -3.3624 -3.3362 -3.3220 -3.3051 -3.2743 -3.2571 -3.2188 -3.1813 -3.1443 -3.0852 -3.0480 -3.0379 -2.9973 -2.9847 -2.9573 -2.9393 -2.9115 -2.8733 -2.8407 -2.7935 -2.7783 -2.7508 -2.6990 -2.6746 -2.6323 -2.6146 -2.6051 -2.5935 -2.5606 -2.5326 -2.5225 -2.5097 -2.4158 -2.2810 -2.0181 -1.8572 -1.5265 -0.9418 -0.3132 0.0274 0.2859 0.9843 1.2577 1.6541 2.0937 2.4097 2.6505 3.4207 3.8034 4.0225 4.1254 4.5487 4.8352 5.1217 5.4357 5.6939 5.7719 6.0109 6.3066 6.3842 6.4964 6.6561 6.8432 7.1725 7.3791 7.4432 7.4910 7.7379 7.8648 8.0483 8.2420 8.3260 8.5724 8.8177 9.0425 9.1164 9.2983 9.4584 9.6681 9.9763 10.1215 10.2209 10.3744 10.5117 10.6837 10.8507 10.9704 11.0863 11.2503 11.5517 11.7173 11.8348 12.0092 12.1888 12.3639 12.4840 12.5460 12.7853 12.8933 12.9968 13.1843 13.3929 13.4919 13.5754 13.7363 13.8529 14.0116 14.1279 14.2023 14.4537 14.5184 14.6475 14.7534 14.9421 15.1481 15.2196 15.3566 15.4304 15.5390 15.8208 15.9152 16.1682 16.2283 16.3662 16.4453 16.6787 16.7509 16.9509 17.1495 17.2301 17.3375 17.3939 17.6314 17.7345 17.8619 17.9187 17.9882 18.2721 18.3712 18.6070 18.6750 18.8152 18.9051 18.9665 19.1995 19.2599 19.4930 19.5818 19.7200 19.8087 19.9796 20.0960 20.2092 20.3937 20.4868 20.5644 20.7947 20.9098 20.9878 21.1371 21.1839 21.3034 21.3892 21.5310 21.6962 21.7861 21.8610 21.9732 22.0622 22.1357 -13.8547 -7.6460 -6.7713 -6.7463 -6.6310 -5.9976 -5.9109 -5.5268 -5.2055 -5.0693 -4.8927 -4.8347 -4.8042 -4.7811 -4.7016 -4.6714 -4.6530 -4.6295 -4.6167 -4.5138 -4.4967 -4.4635 -4.4485 -4.4353 -4.3972 -4.3522 -4.3471 -4.3066 -4.2969 -4.2389 -4.2078 -4.1635 -4.0669 -4.0495 -4.0384 -4.0100 -3.9726 -3.9458 -3.8786 -3.8601 -3.8491 -3.8223 -3.8194 -3.8082 -3.7813 -3.7209 -3.6476 -3.6299 -3.6053 -3.5523 -3.5421 -3.5253 -3.4978 -3.4513 -3.4162 -3.3690 -3.3239 -3.2883 -3.2703 -3.2368 -3.2248 -3.1240 -3.1099 -3.0968 -3.0735 -3.0629 -3.0409 -3.0199 -2.9785 -2.9200 -2.9046 -2.8766 -2.8345 -2.8044 -2.7786 -2.7697 -2.7555 -2.6817 -2.6715 -2.6539 -2.6503 -2.6201 -2.6029 -2.5967 -2.5589 -2.5238 -2.5108 -2.4642 -2.2919 -2.1182 -1.5534 -1.1335 -0.7981 0.4047 1.0265 1.4223 1.8462 2.0631 2.4768 2.7430 3.1297 3.3567 3.7266 3.9732 4.1865 4.4898 4.6093 4.8326 5.1949 5.3658 5.6637 5.7052 5.9290 6.3566 6.5848 6.7848 6.8514 7.1673 7.4960 7.6729 8.0173 8.1266 8.2798 8.4307 8.5033 8.7632 9.0020 9.0819 9.3851 9.4658 9.7177 9.8564 9.9370 10.1658 10.3169 10.3937 10.4727 10.8193 10.9388 11.1028 11.2651 11.3917 11.4665 11.6208 11.6484 11.7440 11.8497 11.8896 12.0796 12.3782 12.4494 12.5047 12.6045 12.7008 12.7819 12.9213 13.0259 13.2156 13.3663 13.5261 13.5851 13.7205 13.8613 14.0486 14.0893 14.3804 14.5496 14.6056 14.6771 14.8571 15.0276 15.2445 15.3919 15.5787 15.6415 15.7811 15.8340 16.0074 16.1114 16.4096 16.5294 16.5908 16.7204 17.0143 17.2159 17.2959 17.4361 17.6867 17.7800 17.9269 18.1382 18.1866 18.3363 18.5070 18.6797 18.7974 19.0811 19.1411 19.2876 19.3611 19.5195 19.6641 19.8784 19.9520 20.1008 20.2407 20.3295 20.4903 20.6953 20.7762 20.9762 21.0133 21.1110 21.2959 21.3405 21.4211 21.6070 21.6936 21.8722 21.9602 22.1104 22.1766 22.2883 22.4607 -13.8547 -7.6457 -6.7709 -6.7465 -6.6309 -5.9977 -5.9111 -5.5260 -5.2045 -5.0703 -4.8916 -4.8321 -4.8043 -4.7815 -4.7006 -4.6692 -4.6534 -4.6291 -4.6169 -4.5145 -4.4969 -4.4636 -4.4498 -4.4360 -4.3990 -4.3523 -4.3460 -4.3074 -4.2968 -4.2384 -4.2072 -4.1644 -4.0673 -4.0497 -4.0384 -4.0101 -3.9759 -3.9466 -3.8777 -3.8595 -3.8490 -3.8226 -3.8203 -3.8071 -3.7854 -3.7222 -3.6496 -3.6297 -3.6073 -3.5468 -3.5418 -3.5253 -3.4980 -3.4522 -3.4146 -3.3712 -3.3235 -3.2881 -3.2694 -3.2347 -3.2257 -3.1262 -3.1083 -3.0970 -3.0732 -3.0623 -3.0420 -3.0203 -2.9787 -2.9195 -2.9043 -2.8762 -2.8344 -2.8041 -2.7780 -2.7701 -2.7559 -2.6830 -2.6709 -2.6552 -2.6507 -2.6186 -2.6023 -2.5966 -2.5589 -2.5237 -2.5108 -2.4639 -2.2922 -2.1182 -1.5502 -1.1349 -0.7981 0.4059 1.0255 1.4230 1.8421 2.0683 2.4812 2.7412 3.1379 3.3595 3.7234 3.9729 4.1888 4.4687 4.6153 4.8331 5.1932 5.3626 5.6631 5.7058 5.9286 6.3519 6.5878 6.7856 6.8502 7.1711 7.4916 7.6817 8.0225 8.1280 8.2796 8.4207 8.5044 8.7648 9.0053 9.0874 9.3800 9.4679 9.7199 9.8572 9.9383 10.1653 10.3131 10.3917 10.4685 10.8180 10.9359 11.1035 11.2655 11.3897 11.4660 11.6211 11.6486 11.7412 11.8491 11.8888 12.0820 12.3753 12.4508 12.5083 12.6061 12.7053 12.7823 12.9192 13.0290 13.2214 13.3631 13.5285 13.5868 13.7228 13.8541 14.0503 14.0893 14.3768 14.5451 14.6045 14.6837 14.8564 15.0306 15.2439 15.3920 15.5830 15.6437 15.7731 15.8345 16.0057 16.1129 16.4060 16.5290 16.5924 16.7247 17.0101 17.2168 17.2940 17.4376 17.6876 17.7858 17.9230 18.1356 18.1892 18.3313 18.5054 18.6822 18.8002 19.0818 19.1382 19.2916 19.3637 19.5161 19.6679 19.8803 19.9486 20.0955 20.2403 20.3288 20.4927 20.6976 20.7754 20.9778 21.0145 21.1068 21.2946 21.3434 21.4215 21.6091 21.6939 21.8718 21.9607 22.1090 22.1767 22.2863 22.4573 -13.8547 -7.6459 -6.7709 -6.7466 -6.6309 -5.9984 -5.9101 -5.5269 -5.2037 -5.0702 -4.8926 -4.8338 -4.8044 -4.7811 -4.7023 -4.6713 -4.6531 -4.6301 -4.6177 -4.5145 -4.4945 -4.4638 -4.4481 -4.4369 -4.3976 -4.3527 -4.3441 -4.3085 -4.2970 -4.2391 -4.2081 -4.1630 -4.0667 -4.0489 -4.0396 -4.0094 -3.9728 -3.9469 -3.8785 -3.8603 -3.8488 -3.8221 -3.8192 -3.8075 -3.7829 -3.7205 -3.6495 -3.6298 -3.6058 -3.5524 -3.5420 -3.5245 -3.4981 -3.4509 -3.4130 -3.3697 -3.3233 -3.2883 -3.2704 -3.2365 -3.2255 -3.1259 -3.1073 -3.0971 -3.0730 -3.0625 -3.0411 -3.0200 -2.9785 -2.9199 -2.9042 -2.8766 -2.8351 -2.8044 -2.7782 -2.7698 -2.7560 -2.6815 -2.6716 -2.6539 -2.6506 -2.6203 -2.6027 -2.5963 -2.5592 -2.5239 -2.5110 -2.4637 -2.2920 -2.1186 -1.5518 -1.1349 -0.7973 0.4053 1.0255 1.4239 1.8455 2.0637 2.4800 2.7362 3.1325 3.3589 3.7195 3.9739 4.1941 4.4823 4.6186 4.8388 5.1878 5.3626 5.6488 5.7012 5.9317 6.3474 6.6504 6.7082 6.8821 7.1725 7.4591 7.8153 7.9953 8.0488 8.3050 8.3646 8.5175 8.7366 8.9252 9.2573 9.4139 9.4567 9.7120 9.7281 9.9948 10.1440 10.1981 10.4774 10.5234 10.8113 10.9542 11.1463 11.2975 11.3257 11.5204 11.6306 11.6919 11.7362 11.8646 11.9431 12.0772 12.2190 12.4013 12.4572 12.5429 12.6496 12.8476 12.8931 12.9773 13.2179 13.4612 13.5246 13.6856 13.8233 13.9004 14.0334 14.1150 14.2916 14.5524 14.6168 14.7554 14.8856 14.9433 15.2316 15.3660 15.4254 15.5730 15.7069 15.9171 16.0623 16.2426 16.3848 16.4923 16.6603 16.7314 17.0354 17.2093 17.3070 17.5216 17.7194 17.7898 17.8870 18.0396 18.1201 18.3130 18.4221 18.6144 18.6336 19.0204 19.2185 19.3591 19.4705 19.5908 19.7328 19.8786 20.0239 20.0888 20.3521 20.3826 20.4475 20.7372 20.8268 21.0195 21.0508 21.2299 21.2627 21.3189 21.4422 21.5519 21.6600 21.8043 21.9668 22.0636 22.1901 22.2706 22.3417 -13.8628 -8.0689 -7.1448 -6.9938 -6.2686 -5.7725 -5.3890 -5.2899 -5.2877 -5.1120 -5.0983 -5.0777 -4.9290 -4.9103 -4.8690 -4.7993 -4.7095 -4.6719 -4.6133 -4.5948 -4.5290 -4.4796 -4.3947 -4.3878 -4.3575 -4.3448 -4.2918 -4.2503 -4.1757 -4.1620 -4.1567 -4.1070 -4.0576 -4.0496 -3.9928 -3.9438 -3.9374 -3.8757 -3.8149 -3.7618 -3.7428 -3.7165 -3.7041 -3.6457 -3.6330 -3.6141 -3.6127 -3.6025 -3.5788 -3.5389 -3.5334 -3.4964 -3.4529 -3.4299 -3.4069 -3.3753 -3.3261 -3.3172 -3.2936 -3.2424 -3.2266 -3.2207 -3.1341 -3.1238 -3.0914 -3.0774 -3.0541 -3.0159 -3.0015 -2.9893 -2.9788 -2.9547 -2.9196 -2.8968 -2.8435 -2.8189 -2.7615 -2.7415 -2.7388 -2.6803 -2.5798 -2.5689 -2.5510 -2.5435 -2.4835 -2.4746 -2.3979 -2.3552 -1.7902 -1.3620 -1.0830 -1.0433 -0.4486 -0.4002 0.0945 0.6820 1.1322 1.1367 2.0935 2.7775 3.3167 3.4583 4.1489 4.3549 4.7014 4.8556 4.8653 5.2985 5.4682 5.5915 6.0005 6.0833 6.1458 6.4805 6.6856 6.7394 7.0652 7.2309 7.2429 7.6180 7.6449 7.6586 7.9608 8.1634 8.3258 8.4373 8.5538 8.6686 8.8170 8.9419 9.2013 9.3447 9.4592 9.5636 9.8652 9.9387 10.0712 10.4269 10.6045 10.6609 10.8397 10.9195 10.9658 11.2394 11.6756 11.7781 11.8372 12.0575 12.1191 12.3234 12.4621 12.5460 12.6802 12.7468 12.9496 13.0300 13.7334 13.9627 14.0888 14.1487 14.2206 14.4498 14.5347 14.6984 14.7568 14.9058 15.1534 15.3245 15.3475 15.5713 15.6030 15.7669 15.8743 15.9396 16.0375 16.2186 16.4406 16.6264 16.7150 16.8013 16.8488 16.9502 17.1885 17.3385 17.3723 17.4870 17.5662 17.6237 17.7040 17.9605 18.3376 18.4066 18.4581 18.4942 18.6753 18.7834 18.8925 18.9609 19.0271 19.0823 19.1907 19.2162 19.3184 19.4659 19.5404 19.7244 19.7339 20.0241 20.0487 20.1560 20.3541 20.4847 20.5481 20.5810 20.8521 20.8799 20.9011 21.2351 21.2944 21.4946 21.5396 21.5992 21.8528 21.8759 -13.8572 -7.5247 -7.5098 -6.5586 -6.5125 -5.9288 -5.6036 -5.3849 -5.3602 -4.9902 -4.9332 -4.9063 -4.8885 -4.8594 -4.7816 -4.7573 -4.6759 -4.5954 -4.5678 -4.5494 -4.5181 -4.4762 -4.4569 -4.4339 -4.3783 -4.3406 -4.3165 -4.2565 -4.2321 -4.2275 -4.1777 -4.1708 -4.0671 -4.0482 -3.9881 -3.9716 -3.9532 -3.9300 -3.8954 -3.8154 -3.7912 -3.7883 -3.7764 -3.7439 -3.6979 -3.6862 -3.6434 -3.6216 -3.6023 -3.5631 -3.5422 -3.5341 -3.5055 -3.4381 -3.4175 -3.3575 -3.3064 -3.2943 -3.2752 -3.2449 -3.2081 -3.1942 -3.1440 -3.1133 -3.0909 -3.0661 -3.0466 -3.0356 -3.0304 -2.9854 -2.9336 -2.9252 -2.8995 -2.8606 -2.8255 -2.8193 -2.7983 -2.7650 -2.6980 -2.6735 -2.6161 -2.6113 -2.5919 -2.5582 -2.5225 -2.5074 -2.4333 -2.3453 -1.9802 -1.6513 -1.6042 -1.2422 -0.1776 0.2320 0.3523 0.7040 1.1620 2.0225 2.4216 2.4838 3.1170 3.9922 4.1079 4.3047 4.5792 4.5891 4.8313 4.9219 5.1647 5.3163 5.6332 6.0606 6.3775 6.5265 6.6144 6.9557 7.1598 7.1889 7.3636 7.4360 7.5573 7.9775 8.0913 8.2981 8.4353 8.6356 8.6971 8.8539 9.0088 9.3579 9.4852 9.6787 9.7100 9.8781 10.0684 10.0935 10.2584 10.4572 10.6209 10.7511 10.8463 10.8967 11.1509 11.2673 11.4697 11.6562 11.7959 11.9945 12.3390 12.4709 12.5734 12.6424 12.8755 13.0648 13.2270 13.3685 13.4625 13.5344 13.5891 13.7564 13.8516 14.0722 14.1329 14.2720 14.4694 14.5279 14.6894 14.8786 14.9240 14.9732 15.1940 15.3968 15.4784 15.7506 15.9747 16.0837 16.2170 16.3974 16.5060 16.5656 16.7108 16.8390 16.8812 17.0090 17.1788 17.4212 17.4461 17.6747 17.7849 17.8633 18.0871 18.1277 18.3737 18.5401 18.6733 18.8563 19.0647 19.2606 19.3227 19.3885 19.5248 19.7114 19.7494 19.8033 19.9425 20.0488 20.1104 20.1642 20.2348 20.3291 20.4280 20.5748 20.7493 20.8100 21.0191 21.1238 21.2798 21.3471 21.4587 21.6939 21.8182 21.9009 22.0410 22.1665</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="5600">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.74414 0.54733 0.51400 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00673 1.03217 0.76279 0.62678 -0.00032 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00630 1.03365 0.77389 0.63876 -0.00028 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98674 0.93842 0.00648 -0.03239 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98787 0.93898 0.00480 -0.03199 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00559 0.96080 0.87555 -0.00136 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00593 0.95973 0.87429 -0.00131 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00644 1.03361 0.77872 0.63451 -0.00030 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00032 0.02838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00030 0.02666 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.50016 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.49280 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.50385 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00015 0.49057 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00031 0.02549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98788 0.94056 0.00503 -0.03226 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00015 0.49135 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00014 0.49725 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.01988 0.03284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00008 1.02077 0.03285 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00007 1.02077 0.03158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00575 0.96083 0.87258 -0.00133 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.02770 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="71"
                          units="nonsi2:ev.angstrom-1">0.004458 0.003671 0.070028 -0.000150 -0.001399 0.099405 0.001595 0.001723 0.073658 0.004853 0.001138 0.067528 -0.008138 -0.070600 -0.073676 0.048564 0.027290 -0.054477 -0.003536 -0.002340 -0.150722 -0.065412 0.026163 -0.071210 0.000234 0.012568 0.042956 -0.009824 -0.005311 0.081443 0.014758 0.013598 -0.201762 0.003873 -0.008429 0.058572 -0.140685 0.050271 0.082134 -0.052478 -0.027994 0.993527 0.138142 0.076697 0.083927 -0.018215 -0.159635 0.075798 0.081960 0.062590 -1.177130 0.004536 0.003866 0.069795 -0.000280 -0.001390 0.099560 0.001501 0.001857 0.073419 0.004900 0.001288 0.067288 -0.008312 -0.068647 -0.073783 0.047132 0.026446 -0.055192 -0.003418 -0.001967 -0.149089 -0.064023 0.025196 -0.071401 -0.000710 0.000557 0.051873 -0.000323 0.000936 0.093006 0.012180 0.012936 -0.181250 -0.007127 -0.002483 0.068581 -0.124896 0.043715 0.072369 -0.050575 -0.027145 0.943000 0.123095 0.068232 0.072537 -0.016187 -0.142798 0.065925 0.082504 0.059400 -1.146640 0.004557 0.003986 0.069351 -0.000357 -0.001417 0.099728 0.001575 0.001972 0.073069 0.004957 0.001327 0.066742 -0.008849 -0.062749 -0.072768 0.042634 0.023430 -0.056010 -0.003071 -0.001197 -0.142532 -0.059563 0.021752 -0.070606 -0.002961 -0.035456 0.083044 0.029315 0.017577 0.122242 0.009664 0.009145 -0.119399 -0.037257 0.013575 0.095997 -0.079344 0.027640 0.044258 -0.045457 -0.025630 0.769268 0.080105 0.043808 0.040433 -0.010871 -0.092701 0.037570 0.074925 0.054936 -1.040388 0.004716 0.004038 0.069670 -0.000596 -0.001897 0.101372 0.001541 0.001886 0.073512 0.005152 0.001101 0.066939 -0.009830 -0.051172 -0.070572 0.033511 0.017055 -0.057391 -0.002310 0.000059 -0.130061 -0.050525 0.014611 -0.068776 -0.006344 -0.096223 0.132488 0.076647 0.046731 0.176806 0.004433 0.005048 -0.014105 -0.087883 0.042460 0.142138 0.011626 -0.008592 -0.012937 -0.038976 -0.029543 0.360762 -0.007821 -0.006081 -0.031079 -0.000736 0.002141 -0.020808 0.067393 0.058378 -0.717956 0.004030 0.004212 0.069995 -0.002040 -0.003137 0.101196 0.000401 0.001547 0.074232 0.004708 0.000197 0.066961 -0.012555 -0.027068 -0.068870 0.013202 0.003515 -0.062209 -0.001592 0.002457 -0.110288 -0.032308 -0.000275 -0.067455 -0.012060 -0.181522 0.191231 0.141148 0.084534 0.237232 -0.006104 -0.006373 0.183004 -0.161370 0.083055 0.193524 0.194110 -0.071501 -0.137391 -0.025542 -0.066727 -1.206444 -0.168620 -0.095635 -0.176739 0.031922 0.196519 -0.140697 0.032670 0.076204 0.852719 0.004246 0.003963 0.068644 -0.001310 -0.002421 0.100682 0.000926 0.001643 0.072611 0.004756 0.000703 0.065819 -0.011041 -0.043113 -0.070716 0.026437 0.012353 -0.059825 -0.002326 0.000761 -0.123590 -0.044625 0.009406 -0.069097 -0.008175 -0.129902 0.158056 0.102616 0.061785 0.203396 0.001753 0.001170 0.057255 -0.118446 0.056813 0.164276 0.074778 -0.031710 -0.055414 -0.031556 -0.035423 -0.035225 -0.065237 -0.038210 -0.079648 0.010452 0.070793 -0.060964 0.056753 0.061387 -0.336259 0.004283 0.004042 0.068861 -0.001355 -0.002522 0.100887 0.000898 0.001648 0.072870 0.004822 0.000657 0.066002 -0.011246 -0.040331 -0.070422 0.024263 0.010880 -0.060266 -0.002135 0.001085 -0.121094 -0.042456 0.007766 -0.068852 -0.008571 -0.140695 0.165280 0.110909 0.066316 0.211274 0.000698 0.000120 0.079829 -0.127118 0.062214 0.170896 0.096215 -0.039249 -0.070362 -0.028182 -0.037125 -0.194533 -0.083028 -0.048123 -0.095870 0.013470 0.091774 -0.075388 0.048533 0.061545 -0.179111 0.004041 0.004627 0.069891 -0.001359 -0.002694 0.100825 0.001388 0.002043 0.073995 0.005133 0.000043 0.066923 -0.012407 -0.038436 -0.055250 0.022251 0.009498 -0.046160 -0.003189 0.000640 -0.082259 -0.041493 0.005766 -0.053871 -0.005391 -0.083297 0.116866 0.062830 0.037575 0.146128 0.001038 0.000374 0.049258 -0.074384 0.038700 0.119412 0.066744 -0.033928 -0.052247 -0.022171 -0.032408 -0.206260 -0.060079 -0.037912 -0.076215 0.006265 0.066495 -0.056794 0.050782 0.062913 -0.114241 0.003302 0.005103 0.070758 -0.001536 -0.002749 0.100057 0.001652 0.002343 0.075111 0.005051 -0.000796 0.067633 -0.015423 -0.034445 -0.022243 0.017257 0.006287 -0.015226 -0.006051 -0.000534 -0.000779 -0.039877 0.001266 -0.021204 0.007618 0.041254 0.006936 -0.044000 -0.025125 0.005659 -0.000265 -0.000019 -0.027125 0.040901 -0.012390 0.005121 -0.001102 -0.023176 -0.013978 -0.007315 -0.020864 -0.231893 -0.002924 -0.012552 -0.027606 -0.010820 0.005807 -0.015298 0.053533 0.070590 0.044077 0.003277 0.005450 0.071125 -0.001620 -0.002990 0.101149 0.001799 0.002462 0.075729 0.005324 -0.001222 0.067797 -0.015636 -0.032341 -0.018887 0.015626 0.005315 -0.013478 -0.005880 -0.000540 0.001273 -0.038071 -0.000095 -0.017671 0.004459 0.035429 -0.020706 -0.036544 -0.021792 -0.021878 0.001066 0.000868 -0.029459 0.035665 -0.013851 -0.020745 -0.009453 -0.021105 -0.001266 -0.007870 -0.017209 -0.123060 0.002701 -0.008312 -0.011879 -0.012748 -0.002488 -0.002876 0.057904 0.072423 -0.035167 0.003185 0.005655 0.071497 -0.001832 -0.003451 0.102424 0.001882 0.002406 0.076499 0.005554 -0.001814 0.067844 -0.016227 -0.027998 -0.012014 0.012001 0.003168 -0.009823 -0.005624 -0.000598 0.004903 -0.034455 -0.003029 -0.010371 -0.001164 0.027541 -0.079755 -0.023043 -0.016274 -0.086994 0.008553 0.005486 -0.033190 0.025797 -0.019172 -0.081414 -0.026453 -0.019516 0.027328 -0.006732 -0.005162 0.102832 0.011224 -0.004254 0.017343 -0.018781 -0.020691 0.024726 0.066113 0.077703 -0.181835 0.003316 0.005578 0.071404 -0.001657 -0.003076 0.101753 0.001852 0.002499 0.076211 0.005445 -0.001280 0.067910 -0.015994 -0.029208 -0.014155 0.013201 0.004037 -0.011053 -0.005645 -0.000407 0.003498 -0.035575 -0.001922 -0.012645 0.000529 0.029329 -0.060655 -0.026718 -0.017659 -0.065846 0.006770 0.004522 -0.032353 0.028291 -0.018339 -0.060924 -0.021277 -0.020391 0.016691 -0.007107 -0.008206 0.031895 0.008583 -0.006824 0.006347 -0.017291 -0.014933 0.016466 0.063277 0.076280 -0.134543 0.003256 0.006037 0.071808 -0.002302 -0.003889 0.103638 0.001548 0.002521 0.076994 0.005682 -0.001900 0.067972 -0.016070 -0.028278 -0.022453 0.013204 0.003749 -0.018921 -0.004702 -0.000045 -0.013727 -0.034794 -0.002798 -0.020424 0.001318 0.001484 -0.055177 -0.003257 -0.003585 -0.052350 0.003046 0.001386 -0.012419 0.003684 -0.004234 -0.051585 -0.018604 -0.013470 0.009034 -0.009032 -0.012856 0.030739 0.004503 -0.005768 0.001985 -0.012821 -0.018220 0.007038 0.065339 0.079866 -0.122152 0.003040 0.006651 0.073789 -0.003153 -0.004549 0.106835 0.001147 0.002712 0.079682 0.005782 -0.002284 0.069252 -0.016222 -0.024064 -0.045581 0.012880 0.003243 -0.041181 -0.001462 0.001818 -0.068322 -0.031727 -0.005216 -0.041927 -0.003606 -0.084721 -0.036629 0.070064 0.036467 -0.007321 -0.005470 -0.006121 0.047017 -0.074308 0.034189 -0.029584 -0.012795 0.008633 -0.010920 -0.018317 -0.026887 0.026607 -0.006511 -0.004839 -0.018243 0.000442 -0.028976 -0.019856 0.080215 0.093946 -0.083616 0.003393 0.009128 0.075400 -0.004585 -0.006155 0.111763 0.000705 0.003661 0.082560 0.007138 -0.003294 0.069222 -0.016029 -0.014029 -0.096353 0.012098 0.001994 -0.089780 0.006412 0.006208 -0.193026 -0.024024 -0.010552 -0.089133 -0.010583 -0.271275 0.006593 0.226651 0.123726 0.077847 -0.025814 -0.021795 0.173837 -0.237617 0.114854 0.028312 -0.002929 0.041954 -0.051033 -0.033339 -0.054110 0.048316 -0.029128 -0.001103 -0.061616 0.029213 -0.052095 -0.073942 0.098438 0.132882 -0.018968 0.003286 0.007593 0.074815 -0.003563 -0.005087 0.109262 0.001153 0.003062 0.081159 0.006409 -0.002610 0.069629 -0.016002 -0.020170 -0.065330 0.012872 0.002893 -0.060227 0.001705 0.003559 -0.116035 -0.028641 -0.007205 -0.060322 -0.006728 -0.159662 -0.017215 0.131614 0.070118 0.024454 -0.014667 -0.012970 0.101109 -0.139220 0.065535 -0.004739 -0.007591 0.023524 -0.028911 -0.027424 -0.037158 0.036455 -0.015965 -0.002929 -0.036339 0.012114 -0.037873 -0.041552 0.090648 0.109382 -0.066213 0.003461 0.008589 0.074946 -0.003932 -0.005461 0.109047 0.001009 0.003558 0.081605 0.006914 -0.002839 0.069403 -0.016170 -0.021648 -0.071796 0.015243 0.004039 -0.065920 0.002311 0.004202 -0.122435 -0.030370 -0.006673 -0.066491 -0.006523 -0.147867 -0.011575 0.119461 0.063450 0.026374 -0.016063 -0.014164 0.099281 -0.128687 0.059822 0.001094 -0.009427 0.020862 -0.032842 -0.026778 -0.034599 0.035707 -0.014009 -0.003023 -0.039027 0.010857 -0.038802 -0.046622 0.092704 0.110551 -0.040750 0.003770 0.009382 0.075833 -0.003979 -0.005986 0.108671 0.001042 0.003786 0.083218 0.007607 -0.003409 0.069618 -0.016710 -0.026893 -0.089573 0.022759 0.006934 -0.082152 0.004238 0.005508 -0.140342 -0.035712 -0.005797 -0.083616 -0.006863 -0.112737 0.007674 0.083445 0.043049 0.035872 -0.020171 -0.018462 0.097391 -0.096425 0.039328 0.016993 -0.016275 0.015032 -0.041615 -0.022413 -0.037409 0.041707 -0.011000 -0.004396 -0.050939 0.008443 -0.040485 -0.060710 0.098245 0.132553 0.011968 0.003247 0.011680 0.077665 -0.005858 -0.007672 0.107821 -0.000463 0.004369 0.086428 0.008127 -0.004971 0.070049 -0.019241 -0.037799 -0.126899 0.037136 0.012859 -0.116438 0.006883 0.008249 -0.177277 -0.048313 -0.004079 -0.119585 -0.005393 -0.039923 0.050557 0.006320 -0.002342 0.040573 -0.030401 -0.027142 0.090315 -0.030754 0.000824 0.048636 -0.024852 0.004303 -0.057986 -0.023467 -0.042352 0.055869 -0.005109 -0.006724 -0.070131 0.001868 -0.047290 -0.084232 0.130269 0.178009 0.124637 0.004534 0.018119 0.082315 -0.007732 -0.009618 0.106308 -0.001856 0.006976 0.093430 0.011426 -0.006706 0.072347 -0.022866 -0.059941 -0.205670 0.070697 0.026921 -0.189794 0.014618 0.015937 -0.252366 -0.074048 0.000582 -0.195925 -0.013696 0.104641 0.134051 -0.163582 -0.097585 0.041320 -0.050251 -0.042170 0.074685 0.102905 -0.077976 0.108920 -0.039086 -0.004710 -0.080058 -0.027217 -0.053296 0.152751 0.008594 -0.010297 -0.099687 -0.000937 -0.058260 -0.134487 0.188498 0.247385 0.291861 0.004448 0.019441 0.082562 -0.008631 -0.010028 0.105868 -0.002712 0.007645 0.094005 0.011640 -0.006827 0.072157 -0.023737 -0.062092 -0.212083 0.072974 0.028099 -0.195340 0.014502 0.016369 -0.263425 -0.077142 0.001108 -0.201752 -0.014906 0.107619 0.138264 -0.167211 -0.099988 0.039246 -0.050790 -0.041593 0.063113 0.102385 -0.082477 0.109456 -0.037415 -0.008880 -0.075017 -0.026491 -0.051468 0.171909 0.005651 -0.013369 -0.093683 -0.000364 -0.055097 -0.130585 0.197799 0.251538 0.295306 0.005318 0.020738 0.082929 -0.009093 -0.011458 0.104233 -0.003248 0.007509 0.095276 0.013000 -0.008014 0.071995 -0.024971 -0.070160 -0.230522 0.081325 0.030258 -0.211795 0.015572 0.016262 -0.296771 -0.085202 0.001293 -0.218801 -0.020439 0.114649 0.149647 -0.179804 -0.110004 0.027517 -0.051285 -0.040101 0.028368 0.107568 -0.094623 0.110274 -0.032777 -0.011647 -0.058894 -0.021342 -0.043066 0.240572 -0.000288 -0.018645 -0.074309 -0.005221 -0.054469 -0.125016 0.210885 0.271478 0.305298 0.006160 0.024406 0.083786 -0.011381 -0.013817 0.101382 -0.005523 0.008129 0.097602 0.014984 -0.009728 0.072420 -0.028627 -0.084994 -0.267844 0.097232 0.035242 -0.245649 0.016351 0.016745 -0.364991 -0.102617 0.001500 -0.254155 -0.024374 0.122165 0.163351 -0.210014 -0.129682 -0.003613 -0.053994 -0.035362 -0.049124 0.120912 -0.111014 0.118567 -0.006352 0.009785 -0.040008 -0.000276 -0.012503 0.416585 -0.007401 -0.033773 -0.040489 -0.008734 -0.050029 -0.107817 0.203654 0.262932 0.319997 0.007175 0.030193 0.079904 -0.015984 -0.017164 0.091476 -0.009118 0.008543 0.095949 0.019063 -0.012386 0.070113 -0.036751 -0.113256 -0.348267 0.131117 0.045766 -0.321414 0.016124 0.016231 -0.513756 -0.139584 -0.001810 -0.334620 -0.046912 0.142342 0.222018 -0.307882 -0.181238 -0.113341 -0.064216 -0.029304 -0.220050 0.148640 -0.155173 0.128128 0.133143 0.243411 -0.235972 0.092302 0.110379 0.869213 -0.005720 -0.054914 0.038215 0.014835 -0.033416 -0.061963 0.063768 0.001796 0.554367 0.005562 0.024804 0.083627 -0.012599 -0.014553 0.100537 -0.006727 0.007921 0.097682 0.014631 -0.010364 0.072288 -0.030173 -0.088266 -0.275843 0.099804 0.035963 -0.253060 0.015706 0.016499 -0.379557 -0.107013 0.001081 -0.261919 -0.027964 0.123981 0.168174 -0.216764 -0.132119 -0.011328 -0.054464 -0.035109 -0.065476 0.122916 -0.116208 0.121251 0.000383 0.019176 -0.042528 0.006163 -0.005591 0.458217 -0.007745 -0.036362 -0.029867 -0.007971 -0.046781 -0.103485 0.206256 0.255927 0.321286 0.006555 0.026076 0.083275 -0.013365 -0.015645 0.099893 -0.007527 0.008153 0.097567 0.015731 -0.010448 0.071516 -0.029205 -0.085273 -0.274825 0.092791 0.031799 -0.247705 0.011162 0.011174 -0.405964 -0.103472 -0.000361 -0.258146 -0.035229 0.050883 0.146767 -0.129668 -0.089186 0.039002 -0.045605 -0.027684 -0.078965 0.044292 -0.085789 0.109358 0.020258 0.029745 -0.031306 0.002141 -0.006695 0.410112 -0.016634 -0.043072 -0.006896 -0.002436 -0.031802 -0.071614 0.190211 0.238125 0.317933 0.008244 0.027449 0.082504 -0.014211 -0.017044 0.099038 -0.007643 0.008290 0.097673 0.017797 -0.010097 0.070697 -0.026655 -0.078035 -0.271326 0.077462 0.022680 -0.235492 -0.000146 -0.001533 -0.467838 -0.095268 -0.003624 -0.248887 -0.052224 -0.113316 0.101432 0.062284 0.016052 0.142968 -0.030791 -0.015696 -0.114564 -0.128248 -0.026376 0.081408 0.065263 0.068600 -0.025854 0.002502 0.010708 0.321523 -0.042837 -0.056453 0.044473 0.011488 -0.003177 -0.003323 0.152983 0.171573 0.325569 0.010988 0.029201 0.081431 -0.016722 -0.020805 0.097832 -0.008289 0.007496 0.097616 0.021781 -0.010184 0.069280 -0.022064 -0.063785 -0.261826 0.047347 0.003835 -0.213764 -0.028509 -0.031362 -0.604195 -0.080027 -0.012216 -0.230657 -0.083449 -0.455475 -0.011616 0.470674 0.231423 0.335171 0.001868 0.008716 -0.192743 -0.493578 0.100524 0.014035 0.190837 0.215941 -0.138558 0.031443 0.076429 0.194059 -0.101593 -0.083578 0.161705 0.036665 0.065755 0.144972 0.022628 -0.061916 0.457258 0.008775 0.027750 0.082449 -0.015253 -0.018375 0.098984 -0.008210 0.007938 0.098014 0.018610 -0.010290 0.070566 -0.025587 -0.073930 -0.268482 0.067724 0.016622 -0.228075 -0.008506 -0.010442 -0.507852 -0.090804 -0.006252 -0.242897 -0.062959 -0.216714 0.071472 0.184230 0.081528 0.205136 -0.022644 -0.008337 -0.138667 -0.237631 0.013035 0.062669 0.100240 0.103593 -0.043689 0.006652 0.028001 0.277732 -0.058233 -0.067009 0.079293 0.019921 0.015169 0.042167 0.123677 0.117711 0.341180 0.009920 0.028660 0.083600 -0.015774 -0.018918 0.097641 -0.008503 0.007950 0.098257 0.020015 -0.009852 0.071182 -0.031072 -0.065589 -0.273530 0.055291 0.008109 -0.227967 -0.008928 -0.012304 -0.452666 -0.085484 -0.015771 -0.242428 -0.049529 -0.158548 0.045745 0.131829 0.060328 0.160426 -0.016772 -0.021110 -0.102671 -0.174826 0.002303 0.057552 0.075418 0.074459 -0.026879 0.039603 0.064791 0.293395 -0.045791 -0.051611 0.079289 0.005253 0.022473 0.058021 0.099349 0.084629 0.281032 0.010520 0.029300 0.085476 -0.017705 -0.020024 0.094303 -0.009772 0.007419 0.098805 0.021165 -0.009262 0.071683 -0.047860 -0.040360 -0.290301 0.013298 -0.019719 -0.233883 -0.013034 -0.018065 -0.301059 -0.069184 -0.044022 -0.242870 -0.014124 0.005351 -0.023666 -0.020360 0.005334 0.029815 0.001521 -0.062917 0.009054 0.007635 -0.029340 0.043352 0.003135 -0.014759 0.022949 0.134156 0.173271 0.325254 -0.009209 -0.006223 0.076909 -0.050622 0.049448 0.106744 0.060439 -0.005431 0.127437 0.011666 0.029413 0.089262 -0.017172 -0.018611 0.084737 -0.007645 0.008011 0.098823 0.023913 -0.006877 0.072843 -0.071928 0.014520 -0.326099 -0.081563 -0.080203 -0.276052 -0.022333 -0.025713 -0.057118 -0.026350 -0.092588 -0.249215 0.054394 0.326052 -0.126681 -0.306366 -0.076516 -0.271058 0.027551 -0.144990 0.254694 0.364596 -0.088652 0.027298 -0.160771 -0.252569 0.173935 0.336455 0.395626 0.341125 0.065470 0.080163 0.098972 -0.172249 0.095084 0.206413 -0.017668 -0.162149 -0.141878 0.011800 0.028870 0.086216 -0.017268 -0.020783 0.091557 -0.008851 0.006709 0.098657 0.022868 -0.009468 0.071707 -0.054743 -0.026621 -0.299927 -0.010218 -0.036251 -0.241461 -0.014579 -0.021311 -0.227143 -0.057881 -0.059008 -0.244076 0.005475 0.095513 -0.055316 -0.101141 -0.022677 -0.050066 0.008248 -0.085232 0.072958 0.103965 -0.045881 0.034017 -0.037446 -0.072063 0.055525 0.192204 0.237474 0.342302 0.013300 0.019518 0.082270 -0.083431 0.062445 0.131875 0.027698 -0.051233 0.050907 0.011244 0.028486 0.087385 -0.017858 -0.020314 0.090503 -0.009318 0.007080 0.097766 0.022001 -0.008191 0.070900 -0.056336 -0.022833 -0.269884 -0.022673 -0.051112 -0.236405 -0.021280 -0.019977 -0.215488 -0.055546 -0.066973 -0.244482 0.014991 0.042156 -0.012916 0.012802 0.007762 0.101030 0.012281 -0.033458 0.100366 0.021805 -0.016320 0.059766 0.003301 0.070766 0.031885 0.032542 0.072126 0.050567 -0.003859 0.054232 0.046348 0.028228 0.020187 0.117138 0.027675 -0.063616 0.125519 0.011144 0.028147 0.088151 -0.017868 -0.020217 0.090149 -0.009327 0.007061 0.097627 0.021762 -0.007875 0.070865 -0.056700 -0.021715 -0.259407 -0.026790 -0.056205 -0.234644 -0.023411 -0.019655 -0.211473 -0.054628 -0.069776 -0.244685 0.017887 0.025000 0.001162 0.048005 0.016117 0.144855 0.009496 -0.017020 0.108612 -0.005003 -0.006624 0.068321 0.016936 0.117814 0.024783 -0.018263 0.014884 -0.035127 -0.008539 0.068833 0.034047 0.065774 0.002681 0.109377 0.029524 -0.061451 0.147386 0.010387 0.028009 0.089191 -0.017948 -0.019176 0.090079 -0.009513 0.007437 0.097645 0.020911 -0.007252 0.071792 -0.061490 -0.024617 -0.207321 -0.020076 -0.060967 -0.200813 -0.016491 -0.005290 -0.168101 -0.062983 -0.076999 -0.214251 0.021191 0.012289 0.027401 0.040980 0.018307 0.052137 0.006827 -0.003414 0.046570 0.004543 0.018151 0.037350 -0.004152 0.040244 0.090132 -0.003590 0.041161 -0.019169 0.012198 0.057232 0.047007 0.037686 0.027055 0.109906 0.041519 -0.052169 0.050444 0.010035 0.027542 0.090343 -0.017600 -0.018477 0.090157 -0.009374 0.007518 0.097859 0.020334 -0.006925 0.072790 -0.065381 -0.027621 -0.156281 -0.013090 -0.065877 -0.167296 -0.010168 0.008086 -0.126717 -0.070784 -0.083994 -0.183966 0.026365 -0.002119 0.051452 0.038693 0.026720 -0.040225 0.002141 0.006886 -0.013915 0.012767 0.044099 0.006764 -0.024933 -0.035190 0.153905 0.012582 0.065920 -0.001432 0.034992 0.046552 0.060718 0.004567 0.052702 0.109011 0.048854 -0.045821 -0.043166 0.009998 0.027807 0.090571 -0.017503 -0.017974 0.090257 -0.009356 0.007908 0.097940 0.020188 -0.006475 0.072872 -0.066431 -0.028159 -0.141372 -0.010949 -0.066999 -0.157518 -0.008410 0.012375 -0.114807 -0.073111 -0.085677 -0.175138 0.027155 -0.006182 0.058773 0.038264 0.029696 -0.066756 0.000729 0.009461 -0.031808 0.016697 0.051544 -0.001664 -0.032581 -0.058326 0.172523 0.016369 0.072571 -0.001234 0.040892 0.044297 0.064938 -0.006196 0.061494 0.109290 0.054244 -0.047362 -0.066869 0.009774 0.027505 0.090227 -0.016500 -0.016584 0.089686 -0.008594 0.008128 0.098420 0.020027 -0.005893 0.072629 -0.060561 -0.029546 -0.107632 -0.010761 -0.066533 -0.134532 -0.007517 0.015405 -0.079676 -0.068434 -0.080548 -0.147184 0.016547 0.023351 0.059964 0.001181 0.001005 -0.024273 0.009681 0.044383 -0.000925 0.038362 0.033443 -0.000241 0.007092 0.001935 0.090345 -0.015683 0.014603 -0.037455 0.014660 0.041892 0.018720 0.013677 0.046853 0.040927 0.057047 -0.059399 -0.028999 0.008310 0.027537 0.089697 -0.016105 -0.014074 0.088441 -0.008689 0.009040 0.098548 0.018540 -0.004499 0.072082 -0.054238 -0.030623 -0.062545 -0.011726 -0.065149 -0.103066 -0.007613 0.019612 -0.032990 -0.063359 -0.073221 -0.109258 0.004477 0.063416 0.058719 -0.050601 -0.041769 0.028414 0.022309 0.089247 0.034760 0.068250 0.011620 -0.004574 0.067809 0.089626 -0.014860 -0.058745 -0.076490 -0.086201 -0.018392 0.039422 -0.044522 0.038241 0.028618 -0.047047 0.061531 -0.072314 0.034399 0.009061 0.027416 0.089378 -0.016346 -0.015535 0.088551 -0.008938 0.008448 0.097813 0.019173 -0.005364 0.071489 -0.055919 -0.030795 -0.075573 -0.011417 -0.066036 -0.112328 -0.007490 0.018104 -0.046429 -0.064721 -0.075687 -0.120317 0.007681 0.051487 0.058404 -0.037239 -0.029993 0.013455 0.018885 0.075158 0.024261 0.060005 0.018796 -0.000145 0.051441 0.062393 0.014538 -0.044015 -0.047399 -0.070077 -0.008549 0.039021 -0.028258 0.030520 0.036085 -0.019561 0.057867 -0.066102 0.014798 0.008332 0.027362 0.088737 -0.016468 -0.014186 0.089566 -0.008304 0.008397 0.098346 0.019158 -0.004865 0.071922 -0.051950 -0.024587 -0.049172 -0.013888 -0.057730 -0.075137 -0.004620 0.015330 -0.030603 -0.056663 -0.070254 -0.077080 0.002251 0.005135 0.006983 -0.013547 0.014148 -0.006953 0.021300 0.048353 0.002643 0.025046 0.041301 -0.025703 0.013839 0.027108 0.004027 0.001032 0.001938 -0.028110 0.015144 0.024450 -0.012364 -0.001650 0.028994 -0.036998 0.060988 -0.070894 -0.020104 0.008470 0.027232 0.088466 -0.016148 -0.013817 0.090015 -0.007851 0.008307 0.098730 0.019415 -0.004643 0.072101 -0.049035 -0.020580 -0.031204 -0.015207 -0.052269 -0.050185 -0.002367 0.013206 -0.019572 -0.051230 -0.066844 -0.048105 -0.002295 -0.022873 -0.028136 0.003086 0.047092 -0.020429 0.022472 0.030355 -0.013195 0.000371 0.054579 -0.039060 -0.012440 -0.002339 -0.005710 0.033113 0.034215 -0.002084 0.031779 0.015527 -0.001802 -0.025057 0.027071 -0.047226 0.062924 -0.074219 -0.042604 0.007725 0.026894 0.089150 -0.016734 -0.013994 0.089962 -0.007762 0.007450 0.099554 0.019250 -0.005365 0.073333 -0.049094 -0.016324 -0.028073 -0.011398 -0.040530 -0.046782 0.001183 0.009728 -0.017942 -0.048972 -0.062507 -0.043215 0.006923 0.010665 -0.030717 0.007549 0.019697 -0.005654 0.009473 0.032213 -0.016081 -0.011101 0.016654 -0.026407 -0.005239 0.022418 -0.036630 0.010638 0.018592 -0.008239 0.017766 0.016852 -0.021019 0.002010 0.019589 -0.041050 0.067783 -0.062035 -0.030191 0.007655 0.025785 0.089127 -0.016240 -0.014531 0.089186 -0.006459 0.005713 0.099983 0.019991 -0.006796 0.074001 -0.047850 -0.009679 -0.024074 -0.004016 -0.020991 -0.043779 0.008217 0.003648 -0.015733 -0.044194 -0.055818 -0.036497 0.021226 0.069345 -0.037401 0.015801 -0.017146 0.016456 -0.019690 0.031035 -0.018363 -0.030096 -0.039706 -0.005161 0.007615 0.061988 -0.090944 -0.026910 -0.000919 -0.013759 -0.002956 0.020384 -0.048120 0.043764 0.004188 -0.035211 0.074143 -0.056501 0.000290 0.006518 0.024797 0.088432 -0.016275 -0.014059 0.087465 -0.004707 0.003472 0.100555 0.020418 -0.008171 0.075237 -0.046213 0.005941 -0.016706 0.008506 0.022563 -0.045743 0.020725 -0.007081 -0.010993 -0.036308 -0.040904 -0.023788 0.051546 0.184641 -0.055575 0.029754 -0.087275 0.059006 -0.074327 0.045535 -0.023798 -0.065232 -0.154110 0.044308 0.022989 0.126861 -0.177128 -0.101960 -0.035097 -0.022020 -0.045609 0.020817 -0.094774 0.147122 -0.045174 -0.032191 0.083051 -0.042756 0.047713 0.007419 0.024661 0.088566 -0.015991 -0.015134 0.088250 -0.005591 0.004098 0.100022 0.020290 -0.008064 0.074125 -0.047024 -0.003924 -0.021192 0.001753 -0.003865 -0.043547 0.013795 -0.001584 -0.014101 -0.040598 -0.050341 -0.031208 0.034409 0.116726 -0.044384 0.023243 -0.048184 0.034402 -0.041533 0.038077 -0.019655 -0.046736 -0.084780 0.014785 0.014078 0.090572 -0.128124 -0.058617 -0.016757 -0.018473 -0.022826 0.017998 -0.067960 0.083570 -0.010041 -0.032034 0.080358 -0.049457 0.020531 0.007113 0.024965 0.088399 -0.016246 -0.014599 0.088155 -0.005179 0.004031 0.100084 0.020705 -0.008018 0.075143 -0.047091 -0.000941 -0.022011 0.003252 -0.000007 -0.043156 0.015773 0.000100 -0.015265 -0.039709 -0.048929 -0.027925 0.031065 0.110848 -0.044627 0.020158 -0.041301 0.026307 -0.042095 0.026494 -0.025962 -0.048482 -0.080923 0.018576 0.011029 0.074325 -0.122333 -0.052548 -0.007448 -0.011971 -0.024880 0.018033 -0.066510 0.080512 -0.009352 -0.028041 0.086622 -0.047277 0.011135 0.006450 0.025130 0.087297 -0.016894 -0.013833 0.087448 -0.004158 0.003214 0.099966 0.021369 -0.008341 0.076869 -0.047844 0.008038 -0.026343 0.007893 0.011594 -0.042888 0.021671 0.004433 -0.019161 -0.037236 -0.045465 -0.017981 0.021314 0.095089 -0.046375 0.015651 -0.010264 0.003322 -0.047899 -0.016157 -0.036720 -0.043652 -0.072562 0.027282 0.005414 0.030015 -0.099264 -0.032657 0.019925 0.005202 -0.029832 0.012518 -0.061002 0.074005 -0.014765 -0.018236 0.086406 -0.028567 -0.019416 0.005318 0.023886 0.084459 -0.017843 -0.014125 0.085497 -0.002943 0.000501 0.099602 0.022150 -0.010145 0.078719 -0.049463 0.025370 -0.035758 0.016645 0.034774 -0.045678 0.033041 0.011617 -0.028127 -0.032614 -0.039964 0.001377 0.002190 0.068273 -0.044037 0.007543 0.048877 -0.040964 -0.047973 -0.107355 -0.052285 -0.040137 -0.054616 0.041678 -0.009298 -0.062976 -0.070756 0.013337 0.071616 0.042379 -0.039647 0.000129 -0.044720 0.064296 -0.005762 -0.002048 0.075397 0.009902 -0.069339 0.004795 0.023496 0.083946 -0.018403 -0.014303 0.085337 -0.002404 -0.000613 0.099828 0.022592 -0.010856 0.079519 -0.048929 0.027794 -0.037458 0.015006 0.032047 -0.049619 0.032812 0.018515 -0.034871 -0.029461 -0.037611 -0.003913 -0.009125 0.038336 -0.031974 0.016123 0.045721 -0.032765 -0.039680 -0.094133 -0.045083 -0.042728 -0.035079 0.029776 -0.002109 -0.046297 -0.069320 0.013247 0.053232 0.022574 -0.039412 0.001789 -0.037860 0.055217 -0.015542 -0.005937 0.072459 0.013505 -0.052178 0.005195 0.023998 0.083120 -0.018379 -0.013442 0.085206 -0.000308 -0.001523 0.100693 0.024585 -0.011010 0.081579 -0.045865 0.036820 -0.041630 0.010952 0.025239 -0.061011 0.033378 0.042753 -0.056620 -0.018365 -0.028146 -0.019806 -0.037371 -0.056797 0.003857 0.040087 0.027673 -0.010686 -0.011990 -0.055429 -0.029389 -0.050776 0.023447 -0.008988 0.020937 -0.000747 -0.058056 0.018034 0.003056 -0.033112 -0.036462 0.005654 -0.011030 0.018867 -0.052857 -0.022506 0.047484 0.031312 -0.001623 0.004981 0.023759 0.083008 -0.018631 -0.013490 0.085314 0.000116 -0.002162 0.100857 0.025021 -0.011395 0.082242 -0.045522 0.037954 -0.042222 0.010099 0.023847 -0.062748 0.033397 0.046657 -0.060427 -0.016582 -0.026801 -0.022368 -0.044074 -0.073665 0.009212 0.045242 0.024339 -0.006480 -0.007444 -0.048744 -0.024997 -0.052271 0.032930 -0.015599 0.024703 0.006702 -0.056908 0.019676 -0.004265 -0.039827 -0.036755 0.005523 -0.007298 0.013642 -0.060740 -0.025742 0.044401 0.039550 0.003983 0.004365 0.023914 0.083367 -0.018633 -0.013362 0.083442 0.000266 -0.002119 0.100914 0.024746 -0.011798 0.081802 -0.045711 0.036249 -0.049563 0.005787 0.025296 -0.075057 0.031751 0.046588 -0.051055 -0.014605 -0.025229 -0.037364 -0.029957 -0.009896 0.002963 -0.002753 -0.027369 -0.024324 -0.009163 -0.015715 -0.014827 -0.005466 -0.007680 -0.020241 0.014714 -0.005495 -0.040513 0.023036 0.001503 -0.005917 -0.019408 -0.010314 -0.008088 0.001918 -0.043581 -0.017538 0.039113 0.039007 -0.008000 0.004329 0.023661 0.083843 -0.018273 -0.013693 0.082772 0.000746 -0.002502 0.101305 0.024999 -0.012469 0.081948 -0.045496 0.034461 -0.054961 0.002664 0.026119 -0.084385 0.030803 0.046152 -0.043450 -0.012713 -0.024304 -0.048882 -0.019665 0.039625 -0.002490 -0.036793 -0.068427 -0.036556 -0.010295 0.013712 -0.008428 0.030185 -0.036700 -0.023821 0.007731 -0.017367 -0.028368 0.025135 0.005662 0.020140 -0.004464 -0.020630 -0.007311 -0.008567 -0.030423 -0.011792 0.029672 0.037124 -0.019563 0.003597 0.023913 0.083577 -0.019026 -0.013894 0.082217 0.000864 -0.002652 0.100893 0.025105 -0.013071 0.081604 -0.044929 0.033900 -0.069971 -0.004320 0.026911 -0.092247 0.029880 0.044294 -0.057702 -0.011352 -0.025108 -0.058274 -0.012297 0.010478 -0.010456 -0.028569 -0.036739 -0.012932 -0.003256 0.007900 0.000999 0.019165 -0.023239 -0.011948 0.003858 -0.015658 -0.002055 0.001383 -0.008673 0.000950 0.004678 -0.030934 -0.003385 0.001523 -0.013169 -0.017212 0.033696 0.035742 -0.014058 0.003465 0.024291 0.083783 -0.019280 -0.013826 0.082175 0.001308 -0.002415 0.100969 0.025505 -0.013141 0.081787 -0.043478 0.033455 -0.090214 -0.013390 0.028342 -0.102683 0.029072 0.042004 -0.077217 -0.008860 -0.025785 -0.070479 0.003886 -0.033954 -0.022911 -0.011863 0.006772 0.015268 0.004283 -0.004158 0.011406 0.002115 -0.003729 0.007188 -0.003989 -0.015246 0.029221 -0.032280 -0.029394 -0.023449 0.018996 -0.043453 0.001745 0.015976 0.013455 -0.021918 0.028533 0.036784 -0.004672 0.003842 0.023979 0.083724 -0.018984 -0.013985 0.082406 0.001215 -0.002525 0.101010 0.025436 -0.012987 0.081815 -0.043576 0.033439 -0.086270 -0.011546 0.028028 -0.100505 0.029375 0.042348 -0.073320 -0.009168 -0.025714 -0.068106 0.001763 -0.025418 -0.020571 -0.014371 -0.001480 0.009497 0.003124 -0.002455 0.009224 0.005542 -0.008576 0.002627 -0.002351 -0.014887 0.023343 -0.026104 -0.025178 -0.017992 0.016783 -0.040994 0.000351 0.012282 0.008796 -0.020660 0.026736 0.037611 -0.006574 0.003679 0.024811 0.083773 -0.019116 -0.013791 0.081897 0.001648 -0.001979 0.100723 0.025760 -0.013071 0.082044 -0.044506 0.033203 -0.088916 -0.011021 0.026780 -0.105217 0.029821 0.041970 -0.081317 -0.011566 -0.028137 -0.076017 0.012376 -0.021961 -0.004647 -0.001831 -0.005900 0.003738 -0.002054 0.001533 0.001243 -0.007384 -0.007744 0.010183 -0.007160 -0.013395 0.016952 0.000708 -0.033219 -0.010926 0.017320 -0.015549 0.000514 -0.008636 -0.003648 -0.008458 0.021961 0.030096 -0.005569 0.002802 0.025323 0.084170 -0.020015 -0.013997 0.081602 0.001396 -0.001772 0.100760 0.025412 -0.013541 0.082660 -0.046658 0.032321 -0.092502 -0.010859 0.024461 -0.111861 0.029738 0.040858 -0.092899 -0.016059 -0.032318 -0.087734 0.030212 -0.019565 0.015562 0.018438 -0.010965 -0.006114 -0.009558 0.007001 -0.010594 -0.024862 -0.004669 0.021044 -0.013315 -0.013122 0.008653 0.041528 -0.041685 0.000153 0.019282 0.022929 -0.000648 -0.042129 -0.021019 0.014104 0.014647 0.019760 -0.006356 0.002628 0.025742 0.083954 -0.019971 -0.013550 0.081210 0.001399 -0.001064 0.101155 0.025136 -0.013239 0.082895 -0.045864 0.033079 -0.096494 -0.010413 0.021061 -0.115203 0.027312 0.039859 -0.092963 -0.016863 -0.033003 -0.090402 0.019354 -0.008499 0.018707 0.010864 -0.005113 0.000195 -0.000058 -0.000393 -0.006338 -0.011787 -0.007359 0.009687 -0.008054 -0.005182 0.000501 0.029275 -0.034816 0.006051 0.011532 0.008464 -0.002172 -0.021352 -0.018066 0.012972 0.006862 0.012077 0.006245 0.002390 0.025888 0.083705 -0.019774 -0.013642 0.080620 0.001782 -0.000736 0.101387 0.025071 -0.013725 0.083318 -0.044485 0.033477 -0.102046 -0.009779 0.015708 -0.119888 0.024132 0.037842 -0.092935 -0.017638 -0.034557 -0.093918 0.004948 0.003486 0.021477 0.000647 0.003392 0.007503 0.012986 -0.012925 0.000489 0.006306 -0.012759 -0.005951 -0.001474 0.007012 -0.010623 0.011982 -0.019858 0.014576 0.003505 -0.010161 -0.004361 0.005988 -0.011818 0.011563 -0.006587 0.003376 0.025084 0.002342 0.025752 0.084158 -0.019748 -0.013581 0.080706 0.001553 -0.000676 0.101448 0.024831 -0.013484 0.083026 -0.045457 0.032863 -0.102187 -0.011078 0.015185 -0.117733 0.024583 0.035719 -0.090989 -0.015229 -0.034574 -0.091551 0.007755 -0.001396 0.009023 0.004505 0.002379 0.004448 0.009207 -0.011774 0.001386 0.005973 -0.006004 -0.003734 0.003880 -0.004611 -0.002721 0.008565 -0.011617 0.015969 -0.000361 -0.014716 0.000973 0.004220 -0.004207 0.011902 -0.005541 0.004743 0.015876 0.002363 0.025956 0.084499 -0.019596 -0.013289 0.080782 0.001648 -0.000250 0.101452 0.024644 -0.013248 0.082758 -0.047283 0.031826 -0.102434 -0.013492 0.014563 -0.113678 0.025962 0.031736 -0.087839 -0.010270 -0.034438 -0.087571 0.012698 -0.012094 -0.014145 0.012282 0.001515 -0.001511 -0.001533 -0.005740 0.002371 0.006651 0.006385 -0.000952 0.014007 -0.025297 0.013494 0.004966 0.005802 0.019061 -0.007208 -0.026195 0.010607 0.001580 0.010229 0.014310 -0.007418 0.002539 -0.001206 0.002321 0.025993 0.084362 -0.019811 -0.013051 0.080702 0.001364 -0.000278 0.101340 0.024518 -0.012881 0.082703 -0.047604 0.030888 -0.101842 -0.013230 0.014072 -0.114643 0.026716 0.030486 -0.086625 -0.008939 -0.034344 -0.087241 0.009458 -0.009566 -0.014570 0.011924 -0.003113 0.004152 -0.001019 -0.001609 0.002163 0.007228 0.002584 0.007282 0.010980 -0.018734 0.012391 0.000066 0.004025 0.012312 -0.001470 -0.019432 0.008447 0.003501 0.002448 0.009337 -0.006005 0.002512 -0.000269 0.001923 0.025910 0.084959 -0.019806 -0.012671 0.080585 0.000994 0.000057 0.101712 0.023825 -0.012531 0.082687 -0.048272 0.028303 -0.100009 -0.012375 0.012590 -0.117008 0.028683 0.027198 -0.083192 -0.005739 -0.034288 -0.085729 0.000128 -0.002073 -0.015364 0.011113 -0.013780 0.017851 0.001465 0.010717 0.004342 0.008761 -0.007561 0.029487 0.005326 -0.000986 0.007831 -0.013665 0.001319 -0.003793 0.012008 0.001137 0.000721 0.011716 -0.020628 -0.004420 -0.006085 -0.002714 -0.000660 0.001996 0.025894 0.084641 -0.019773 -0.012712 0.080576 0.001010 0.000040 0.101435 0.023844 -0.012608 0.083021 -0.046398 0.028830 -0.094662 -0.010136 0.008140 -0.114362 0.029542 0.028142 -0.079006 -0.005884 -0.036826 -0.084105 -0.001810 -0.000025 -0.005689 0.005227 -0.010532 0.008784 0.003007 0.003248 0.004597 0.008878 -0.003229 0.018076 0.003963 -0.003703 0.007209 -0.008054 0.002062 -0.006300 0.014168 0.007816 0.003354 0.005597 -0.017914 -0.003906 -0.005176 -0.006623 -0.003663 0.001884 0.026165 0.084226 -0.019795 -0.012366 0.080242 0.000892 0.000433 0.101060 0.023678 -0.012302 0.083053 -0.044563 0.029778 -0.089169 -0.007872 0.003807 -0.111775 0.030244 0.029549 -0.074777 -0.006260 -0.039221 -0.082529 -0.004140 0.000299 0.003063 -0.001601 -0.006108 0.001009 0.006180 -0.002658 0.003227 0.011235 0.000807 0.007977 0.000522 -0.004575 0.005334 -0.002951 0.002526 -0.010265 0.015602 0.011519 0.005347 0.000267 -0.015968 -0.002582 -0.003324 -0.011684 -0.003442 0.001767 0.025936 0.084422 -0.019948 -0.012668 0.080736 0.000854 0.000155 0.101290 0.023638 -0.012648 0.083246 -0.043501 0.029653 -0.085343 -0.007962 0.003077 -0.108405 0.030147 0.028849 -0.074003 -0.006223 -0.040177 -0.081562 0.001344 -0.002500 -0.000760 0.004859 -0.005627 -0.002363 0.003225 -0.000083 0.004836 0.002683 0.001953 -0.003188 0.007883 -0.007246 0.003785 -0.000806 0.000289 -0.004391 0.002224 0.001488 0.004551 0.002086 -0.001137 0.002290 -0.002269 -0.009315 -0.005142 0.001669 0.026061 0.084340 -0.020102 -0.012578 0.080696 0.000746 0.000256 0.101225 0.023588 -0.012536 0.083137 -0.043032 0.029842 -0.083811 -0.008020 0.003026 -0.107169 0.030044 0.028766 -0.073952 -0.006273 -0.040427 -0.081360 0.003607 -0.003954 -0.002197 0.007432 -0.005541 -0.003498 0.002273 0.000294 0.005871 -0.000297 0.002552 -0.007079 0.011385 -0.007924 0.003023 0.000375 -0.000778 -0.002391 -0.003625 -0.002317 0.004553 0.002574 0.005209 0.003778 -0.002343 -0.009952 -0.005166 0.001737 0.025935 0.084291 -0.020176 -0.012676 0.080823 0.000725 0.000012 0.101332 0.023696 -0.012620 0.083339 -0.042274 0.028439 -0.083235 -0.006657 0.003788 -0.106463 0.030543 0.027986 -0.074392 -0.006760 -0.040773 -0.080507 0.003280 -0.001010 -0.000073 0.002942 -0.003718 -0.000568 0.003057 -0.002127 0.002604 0.000103 -0.001375 -0.004437 0.005065 -0.000122 -0.002013 0.000996 -0.003366 -0.001209 -0.000476 -0.003251 0.001158 0.007011 0.002113 0.000370 -0.002811 -0.007235 -0.001020</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="1.05148"
                           xFract="0.1349806"
                           y3="0.61498"
                           yFract="0.13711562"
                           z3="5.35082"
                           zFract="0.24822783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33486"
                           xFract="0.13514883"
                           y3="2.84748"
                           yFract="0.63487265"
                           z3="5.50821"
                           zFract="0.24821697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63372"
                           xFract="0.63526328"
                           y3="0.60543"
                           yFract="0.13498635"
                           z3="5.56975"
                           zFract="0.25111515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93262"
                           xFract="0.63735024"
                           y3="2.84767"
                           yFract="0.63491501"
                           z3="5.66749"
                           zFract="0.24823078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21704"
                           xFract="0.28712166"
                           y3="1.27403"
                           yFract="0.28405706"
                           z3="7.56803"
                           zFract="0.34830445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50285"
                           xFract="0.28572725"
                           y3="3.52483"
                           yFract="0.78589425"
                           z3="7.63274"
                           zFract="0.34388619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78439"
                           xFract="0.78364496"
                           y3="1.27241"
                           yFract="0.28369587"
                           z3="7.72618"
                           zFract="0.34835574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08267"
                           xFract="0.78331306"
                           y3="3.53535"
                           yFract="0.78823978"
                           z3="7.88523"
                           zFract="0.34832932"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44964"
                           xFract="0.27099216"
                           y3="3.56488"
                           yFract="0.79482377"
                           z3="10.4922"
                           zFract="0.47879521"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05148"
                           xFract="0.13496727"
                           y3="0.6151"
                           yFract="0.13714237"
                           z3="5.35123"
                           zFract="0.24824696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33476"
                           xFract="0.13513505"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.5090"
                           zFract="0.24825459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63387"
                           xFract="0.63527785"
                           y3="0.60556"
                           yFract="0.13501534"
                           z3="5.56781"
                           zFract="0.25102303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93266"
                           xFract="0.63736686"
                           y3="2.84759"
                           yFract="0.63489717"
                           z3="5.66806"
                           zFract="0.24825767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21568"
                           xFract="0.28680542"
                           y3="1.27451"
                           yFract="0.28416408"
                           z3="7.56882"
                           zFract="0.34834482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50235"
                           xFract="0.28566057"
                           y3="3.52456"
                           yFract="0.78583405"
                           z3="7.64232"
                           zFract="0.34433978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78572"
                           xFract="0.7838199"
                           y3="1.27315"
                           yFract="0.28386086"
                           z3="7.72699"
                           zFract="0.34838886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08249"
                           xFract="0.78344929"
                           y3="3.53381"
                           yFract="0.78789642"
                           z3="7.88596"
                           zFract="0.34836683"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45043"
                           xFract="0.27107826"
                           y3="3.56548"
                           yFract="0.79495755"
                           z3="10.48084"
                           zFract="0.47825631"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05149"
                           xFract="0.13492922"
                           y3="0.61546"
                           yFract="0.13722264"
                           z3="5.35248"
                           zFract="0.24830527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33448"
                           xFract="0.13509758"
                           y3="2.84728"
                           yFract="0.63482805"
                           z3="5.51135"
                           zFract="0.24836645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63429"
                           xFract="0.63531573"
                           y3="0.60595"
                           yFract="0.13510229"
                           z3="5.56197"
                           zFract="0.25074582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93277"
                           xFract="0.63741589"
                           y3="2.84734"
                           yFract="0.63484143"
                           z3="5.66975"
                           zFract="0.24833745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21161"
                           xFract="0.28585642"
                           y3="1.27597"
                           yFract="0.2844896"
                           z3="7.57119"
                           zFract="0.34846587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50083"
                           xFract="0.28545667"
                           y3="3.52375"
                           yFract="0.78565345"
                           z3="7.67108"
                           zFract="0.34570154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78972"
                           xFract="0.78434666"
                           y3="1.27537"
                           yFract="0.28435583"
                           z3="7.72942"
                           zFract="0.34848818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08196"
                           xFract="0.78385994"
                           y3="3.52919"
                           yFract="0.78686635"
                           z3="7.88816"
                           zFract="0.34847981"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45281"
                           xFract="0.27133736"
                           y3="3.56729"
                           yFract="0.79536111"
                           z3="10.44677"
                           zFract="0.47664003"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.0515"
                           xFract="0.13485008"
                           y3="0.61619"
                           yFract="0.1373854"
                           z3="5.35497"
                           zFract="0.24842142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33391"
                           xFract="0.13502181"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.51607"
                           zFract="0.24859116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63515"
                           xFract="0.63539425"
                           y3="0.60674"
                           yFract="0.13527843"
                           z3="5.55029"
                           zFract="0.25019131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9330"
                           xFract="0.63751478"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.67314"
                           zFract="0.24849744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20346"
                           xFract="0.2839576"
                           y3="1.27888"
                           yFract="0.28513841"
                           z3="7.57595"
                           zFract="0.34870896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49779"
                           xFract="0.28504887"
                           y3="3.52213"
                           yFract="0.78529226"
                           z3="7.7286"
                           zFract="0.34842506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79772"
                           xFract="0.78540017"
                           y3="1.27981"
                           yFract="0.28534577"
                           z3="7.73428"
                           zFract="0.34868683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08091"
                           xFract="0.78468316"
                           y3="3.51995"
                           yFract="0.7848062"
                           z3="7.89254"
                           zFract="0.34870478"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45755"
                           xFract="0.27185058"
                           y3="3.57092"
                           yFract="0.79617045"
                           z3="10.37863"
                           zFract="0.47340752"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05153"
                           xFract="0.13469484"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.35994"
                           zFract="0.24865325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33277"
                           xFract="0.13486916"
                           y3="2.84636"
                           yFract="0.63462293"
                           z3="5.5255"
                           zFract="0.24904009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63686"
                           xFract="0.63555048"
                           y3="0.60831"
                           yFract="0.13562848"
                           z3="5.52693"
                           zFract="0.24908234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93344"
                           xFract="0.63770757"
                           y3="2.84588"
                           yFract="0.63451591"
                           z3="5.67993"
                           zFract="0.24881794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18718"
                           xFract="0.28016382"
                           y3="1.2847"
                           yFract="0.28643604"
                           z3="7.58546"
                           zFract="0.34919461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49171"
                           xFract="0.28423327"
                           y3="3.51889"
                           yFract="0.78456987"
                           z3="7.84363"
                           zFract="0.35387164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81371"
                           xFract="0.78750527"
                           y3="1.28869"
                           yFract="0.28732565"
                           z3="7.7440"
                           zFract="0.34908416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0788"
                           xFract="0.78632766"
                           y3="3.50147"
                           yFract="0.78068591"
                           z3="7.90132"
                           zFract="0.34915571"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.46704"
                           xFract="0.27288118"
                           y3="3.57816"
                           yFract="0.79778467"
                           z3="10.24233"
                           zFract="0.46694156"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05151"
                           xFract="0.13479648"
                           y3="0.61669"
                           yFract="0.13749688"
                           z3="5.35669"
                           zFract="0.24850165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33352"
                           xFract="0.13496973"
                           y3="2.84676"
                           yFract="0.63471211"
                           z3="5.51934"
                           zFract="0.24874682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63574"
                           xFract="0.63544834"
                           y3="0.60728"
                           yFract="0.13539883"
                           z3="5.54219"
                           zFract="0.24980679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93315"
                           xFract="0.63758043"
                           y3="2.84652"
                           yFract="0.6346586"
                           z3="5.6755"
                           zFract="0.24860883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19781"
                           xFract="0.28264206"
                           y3="1.28089"
                           yFract="0.28558656"
                           z3="7.57925"
                           zFract="0.3488775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49568"
                           xFract="0.28476644"
                           y3="3.5210"
                           yFract="0.78504031"
                           z3="7.76849"
                           zFract="0.35031384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80327"
                           xFract="0.78613108"
                           y3="1.28289"
                           yFract="0.28603248"
                           z3="7.73765"
                           zFract="0.34882457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08018"
                           xFract="0.78525394"
                           y3="3.51354"
                           yFract="0.78337703"
                           z3="7.89559"
                           zFract="0.3488614"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.46084"
                           xFract="0.27220787"
                           y3="3.57343"
                           yFract="0.79673008"
                           z3="10.33136"
                           zFract="0.47116507"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05152"
                           xFract="0.13477953"
                           y3="0.61686"
                           yFract="0.13753478"
                           z3="5.35726"
                           zFract="0.24852822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33339"
                           xFract="0.13495238"
                           y3="2.84669"
                           yFract="0.63469651"
                           z3="5.52041"
                           zFract="0.24879776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63594"
                           xFract="0.63546702"
                           y3="0.60746"
                           yFract="0.13543896"
                           z3="5.53952"
                           zFract="0.24968003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9332"
                           xFract="0.63760342"
                           y3="2.8464"
                           yFract="0.63463185"
                           z3="5.67627"
                           zFract="0.2486452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19595"
                           xFract="0.28220805"
                           y3="1.28156"
                           yFract="0.28573594"
                           z3="7.58033"
                           zFract="0.34893267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49499"
                           xFract="0.28467414"
                           y3="3.52063"
                           yFract="0.78495782"
                           z3="7.78163"
                           zFract="0.35093599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80509"
                           xFract="0.78637076"
                           y3="1.2839"
                           yFract="0.28625767"
                           z3="7.73876"
                           zFract="0.34886996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07994"
                           xFract="0.78544188"
                           y3="3.51143"
                           yFract="0.78290659"
                           z3="7.89659"
                           zFract="0.34891277"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.46192"
                           xFract="0.27232448"
                           y3="3.57426"
                           yFract="0.79691513"
                           z3="10.3158"
                           zFract="0.47042692"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05119"
                           xFract="0.1352977"
                           y3="0.61162"
                           yFract="0.13636647"
                           z3="5.36369"
                           zFract="0.24884109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33752"
                           xFract="0.1354765"
                           y3="2.84916"
                           yFract="0.63524722"
                           z3="5.52876"
                           zFract="0.24917542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63603"
                           xFract="0.63547664"
                           y3="0.60753"
                           yFract="0.13545457"
                           z3="5.54158"
                           zFract="0.24977678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92843"
                           xFract="0.63642469"
                           y3="2.84871"
                           yFract="0.63514689"
                           z3="5.68298"
                           zFract="0.24897148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19892"
                           xFract="0.28292107"
                           y3="1.28031"
                           yFract="0.28545725"
                           z3="7.57807"
                           zFract="0.34881963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49368"
                           xFract="0.2845908"
                           y3="3.5191"
                           yFract="0.78461669"
                           z3="7.77894"
                           zFract="0.35081549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80261"
                           xFract="0.78605235"
                           y3="1.28245"
                           yFract="0.28593438"
                           z3="7.73554"
                           zFract="0.34872772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08036"
                           xFract="0.7852221"
                           y3="3.51414"
                           yFract="0.78351081"
                           z3="7.8941"
                           zFract="0.34878963"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.46414"
                           xFract="0.2724638"
                           y3="3.57687"
                           yFract="0.79749706"
                           z3="10.30355"
                           zFract="0.46983858"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05046"
                           xFract="0.13649043"
                           y3="0.59961"
                           yFract="0.13368873"
                           z3="5.37841"
                           zFract="0.2495573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34698"
                           xFract="0.13667567"
                           y3="2.85483"
                           yFract="0.6365114"
                           z3="5.54786"
                           zFract="0.25003921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63625"
                           xFract="0.63550141"
                           y3="0.60769"
                           yFract="0.13549024"
                           z3="5.54631"
                           zFract="0.24999889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9175"
                           xFract="0.63372519"
                           y3="2.85399"
                           yFract="0.63632411"
                           z3="5.69836"
                           zFract="0.24971936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20572"
                           xFract="0.28455112"
                           y3="1.27747"
                           yFract="0.28482404"
                           z3="7.57287"
                           zFract="0.34855957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49069"
                           xFract="0.28440147"
                           y3="3.5156"
                           yFract="0.78383633"
                           z3="7.77278"
                           zFract="0.35053953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79692"
                           xFract="0.78532214"
                           y3="1.27912"
                           yFract="0.28519192"
                           z3="7.72817"
                           zFract="0.34840221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08133"
                           xFract="0.78471993"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.88841"
                           zFract="0.34850818"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4692"
                           xFract="0.27277789"
                           y3="3.58285"
                           yFract="0.79883035"
                           z3="10.2755"
                           zFract="0.46849144"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05081"
                           xFract="0.13641815"
                           y3="0.60087"
                           yFract="0.13396966"
                           z3="5.38003"
                           zFract="0.24963057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34536"
                           xFract="0.13646354"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.54978"
                           zFract="0.25013593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63625"
                           xFract="0.6355003"
                           y3="0.6077"
                           yFract="0.13549247"
                           z3="5.54522"
                           zFract="0.24994748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91883"
                           xFract="0.63400897"
                           y3="2.85375"
                           yFract="0.6362706"
                           z3="5.69993"
                           zFract="0.24978994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20623"
                           xFract="0.28481853"
                           y3="1.27595"
                           yFract="0.28448514"
                           z3="7.57167"
                           zFract="0.34850406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49004"
                           xFract="0.28443573"
                           y3="3.51416"
                           yFract="0.78351527"
                           z3="7.75952"
                           zFract="0.3499186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79628"
                           xFract="0.78530614"
                           y3="1.27815"
                           yFract="0.28497565"
                           z3="7.72603"
                           zFract="0.34830478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08081"
                           xFract="0.784525"
                           y3="3.5212"
                           yFract="0.7850849"
                           z3="7.88709"
                           zFract="0.34844602"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47257"
                           xFract="0.27294296"
                           y3="3.58723"
                           yFract="0.79980692"
                           z3="10.27556"
                           zFract="0.46847723"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05156"
                           xFract="0.13627106"
                           y3="0.6035"
                           yFract="0.13455604"
                           z3="5.38343"
                           zFract="0.24978432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34197"
                           xFract="0.13601807"
                           y3="2.85203"
                           yFract="0.63588711"
                           z3="5.5538"
                           zFract="0.25033841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63626"
                           xFract="0.63550001"
                           y3="0.60772"
                           yFract="0.13549693"
                           z3="5.54293"
                           zFract="0.24983945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92161"
                           xFract="0.63460085"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.70323"
                           zFract="0.24993834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20731"
                           xFract="0.2853794"
                           y3="1.27278"
                           yFract="0.28377836"
                           z3="7.56914"
                           zFract="0.34838695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48867"
                           xFract="0.28450628"
                           y3="3.51114"
                           yFract="0.78284193"
                           z3="7.73174"
                           zFract="0.34861778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79494"
                           xFract="0.78527365"
                           y3="1.27611"
                           yFract="0.28452082"
                           z3="7.72155"
                           zFract="0.34810082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07974"
                           xFract="0.78412266"
                           y3="3.52296"
                           yFract="0.78547731"
                           z3="7.88432"
                           zFract="0.34831556"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47963"
                           xFract="0.27328831"
                           y3="3.59641"
                           yFract="0.80185369"
                           z3="10.27569"
                           zFract="0.46844766"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05131"
                           xFract="0.13631935"
                           y3="0.60263"
                           yFract="0.13436207"
                           z3="5.3823"
                           zFract="0.24973321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34309"
                           xFract="0.13616463"
                           y3="2.85266"
                           yFract="0.63602758"
                           z3="5.55247"
                           zFract="0.25027142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63626"
                           xFract="0.63550001"
                           y3="0.60772"
                           yFract="0.13549693"
                           z3="5.54369"
                           zFract="0.24987528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92069"
                           xFract="0.63440522"
                           y3="2.85342"
                           yFract="0.63619702"
                           z3="5.70214"
                           zFract="0.24988933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20695"
                           xFract="0.28519318"
                           y3="1.27383"
                           yFract="0.28401247"
                           z3="7.56998"
                           zFract="0.34842584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48912"
                           xFract="0.28448222"
                           y3="3.51214"
                           yFract="0.78306489"
                           z3="7.74094"
                           zFract="0.34904859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79539"
                           xFract="0.78528512"
                           y3="1.27679"
                           yFract="0.28467243"
                           z3="7.72303"
                           zFract="0.34816817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0801"
                           xFract="0.78425668"
                           y3="3.52238"
                           yFract="0.785348"
                           z3="7.88524"
                           zFract="0.34835887"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47729"
                           xFract="0.27317355"
                           y3="3.59337"
                           yFract="0.80117589"
                           z3="10.27564"
                           zFract="0.46845713"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05164"
                           xFract="0.13603885"
                           y3="0.60573"
                           yFract="0.13505324"
                           z3="5.37938"
                           zFract="0.24958941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33987"
                           xFract="0.13576312"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.54943"
                           zFract="0.2501407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63674"
                           xFract="0.63555727"
                           y3="0.60804"
                           yFract="0.13556828"
                           z3="5.54051"
                           zFract="0.24972343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92378"
                           xFract="0.63516809"
                           y3="2.85193"
                           yFract="0.63586482"
                           z3="5.69916"
                           zFract="0.2497424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20588"
                           xFract="0.28528508"
                           y3="1.27114"
                           yFract="0.28341271"
                           z3="7.57015"
                           zFract="0.34844143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48808"
                           xFract="0.28447773"
                           y3="3.51037"
                           yFract="0.78267025"
                           z3="7.73219"
                           zFract="0.34864199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79546"
                           xFract="0.78544193"
                           y3="1.2755"
                           yFract="0.28438481"
                           z3="7.72171"
                           zFract="0.34810788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07845"
                           xFract="0.78397767"
                           y3="3.52202"
                           yFract="0.78526773"
                           z3="7.8853"
                           zFract="0.34836706"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48453"
                           xFract="0.27357369"
                           y3="3.60237"
                           yFract="0.80318252"
                           z3="10.26623"
                           zFract="0.46797753"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05264"
                           xFract="0.13519819"
                           y3="0.61504"
                           yFract="0.137129"
                           z3="5.37061"
                           zFract="0.24915747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3302"
                           xFract="0.13455778"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.54031"
                           zFract="0.24974858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63818"
                           xFract="0.63572571"
                           y3="0.60903"
                           yFract="0.13578901"
                           z3="5.53097"
                           zFract="0.24926781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93305"
                           xFract="0.63745447"
                           y3="2.84748"
                           yFract="0.63487265"
                           z3="5.69023"
                           zFract="0.24930203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20266"
                           xFract="0.28555883"
                           y3="1.26307"
                           yFract="0.28161342"
                           z3="7.57068"
                           zFract="0.34848919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48495"
                           xFract="0.28446347"
                           y3="3.50505"
                           yFract="0.78148411"
                           z3="7.70592"
                           zFract="0.34742129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79568"
                           xFract="0.78591205"
                           y3="1.27165"
                           yFract="0.28352642"
                           z3="7.71772"
                           zFract="0.34792555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07353"
                           xFract="0.78314311"
                           y3="3.52097"
                           yFract="0.78503362"
                           z3="7.88549"
                           zFract="0.34839197"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50627"
                           xFract="0.27477799"
                           y3="3.62937"
                           yFract="0.80920243"
                           z3="10.23799"
                           zFract="0.4665382"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05464"
                           xFract="0.13351576"
                           y3="0.63367"
                           yFract="0.14128273"
                           z3="5.35308"
                           zFract="0.24829405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31086"
                           xFract="0.13214599"
                           y3="2.83274"
                           yFract="0.63158622"
                           z3="5.52208"
                           zFract="0.24896481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64105"
                           xFract="0.63606177"
                           y3="0.6110"
                           yFract="0.13622824"
                           z3="5.51188"
                           zFract="0.24835615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9516"
                           xFract="0.6420314"
                           y3="2.83856"
                           yFract="0.63288385"
                           z3="5.67236"
                           zFract="0.24842084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19623"
                           xFract="0.28610827"
                           y3="1.24693"
                           yFract="0.27801486"
                           z3="7.57172"
                           zFract="0.34858374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47869"
                           xFract="0.28443493"
                           y3="3.49441"
                           yFract="0.77911182"
                           z3="7.65337"
                           zFract="0.34497941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79612"
                           xFract="0.7868534"
                           y3="1.26394"
                           yFract="0.2818074"
                           z3="7.70976"
                           zFract="0.34756185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06368"
                           xFract="0.78147316"
                           y3="3.51886"
                           yFract="0.78456318"
                           z3="7.88587"
                           zFract="0.34844183"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.54974"
                           xFract="0.27718353"
                           y3="3.68338"
                           yFract="0.82124447"
                           z3="10.1815"
                           zFract="0.46365909"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05345"
                           xFract="0.13452071"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.36355"
                           zFract="0.24880972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3224"
                           xFract="0.13358402"
                           y3="2.83988"
                           yFract="0.63317815"
                           z3="5.53296"
                           zFract="0.24943257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63933"
                           xFract="0.6358603"
                           y3="0.60982"
                           yFract="0.13596515"
                           z3="5.52327"
                           zFract="0.24890012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94053"
                           xFract="0.6393004"
                           y3="2.84388"
                           yFract="0.63406999"
                           z3="5.68303"
                           zFract="0.24894699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20007"
                           xFract="0.28578001"
                           y3="1.25657"
                           yFract="0.28016419"
                           z3="7.5711"
                           zFract="0.34852732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48243"
                           xFract="0.28445273"
                           y3="3.50076"
                           yFract="0.78052761"
                           z3="7.68474"
                           zFract="0.34643709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79586"
                           xFract="0.78629225"
                           y3="1.26854"
                           yFract="0.28283301"
                           z3="7.71451"
                           zFract="0.34777887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06956"
                           xFract="0.78246999"
                           y3="3.52012"
                           yFract="0.78484411"
                           z3="7.88564"
                           zFract="0.34841192"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52379"
                           xFract="0.27574729"
                           y3="3.65114"
                           yFract="0.81405626"
                           z3="10.21522"
                           zFract="0.46537769"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05354"
                           xFract="0.13465917"
                           y3="0.62146"
                           yFract="0.1385604"
                           z3="5.3612"
                           zFract="0.24870047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32285"
                           xFract="0.13366547"
                           y3="2.83993"
                           yFract="0.6331893"
                           z3="5.53138"
                           zFract="0.24935669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63937"
                           xFract="0.63587136"
                           y3="0.60979"
                           yFract="0.13595846"
                           z3="5.52313"
                           zFract="0.24889345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93984"
                           xFract="0.63913257"
                           y3="2.84419"
                           yFract="0.63413911"
                           z3="5.68089"
                           zFract="0.24884756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19918"
                           xFract="0.28576011"
                           y3="1.2552"
                           yFract="0.27985873"
                           z3="7.57063"
                           zFract="0.34851002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48116"
                           xFract="0.28442489"
                           y3="3.4988"
                           yFract="0.78009061"
                           z3="7.67948"
                           zFract="0.34619603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79559"
                           xFract="0.78634445"
                           y3="1.2676"
                           yFract="0.28262343"
                           z3="7.71287"
                           zFract="0.3477039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06868"
                           xFract="0.78241092"
                           y3="3.51912"
                           yFract="0.78462115"
                           z3="7.88485"
                           zFract="0.34837888"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53057"
                           xFract="0.27612958"
                           y3="3.6595"
                           yFract="0.8159202"
                           z3="10.20744"
                           zFract="0.46497734"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05382"
                           xFract="0.13507537"
                           y3="0.6182"
                           yFract="0.13783355"
                           z3="5.35416"
                           zFract="0.24837318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32418"
                           xFract="0.13390705"
                           y3="2.84007"
                           yFract="0.63322052"
                           z3="5.52661"
                           zFract="0.24912772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63947"
                           xFract="0.63590291"
                           y3="0.60968"
                           yFract="0.13593393"
                           z3="5.5227"
                           zFract="0.24887308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.63863436"
                           y3="2.84509"
                           yFract="0.63433977"
                           z3="5.6745"
                           zFract="0.24855071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19652"
                           xFract="0.28570121"
                           y3="1.2511"
                           yFract="0.2789446"
                           z3="7.56924"
                           zFract="0.34845901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47737"
                           xFract="0.28434522"
                           y3="3.49292"
                           yFract="0.77877961"
                           z3="7.6637"
                           zFract="0.34547276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79477"
                           xFract="0.78649801"
                           y3="1.26479"
                           yFract="0.28199691"
                           z3="7.70796"
                           zFract="0.34747945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06604"
                           xFract="0.78223483"
                           y3="3.51611"
                           yFract="0.78395004"
                           z3="7.88247"
                           zFract="0.34827931"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55092"
                           xFract="0.27727727"
                           y3="3.68459"
                           yFract="0.82151425"
                           z3="10.18412"
                           zFract="0.46377719"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05437"
                           xFract="0.13590804"
                           y3="0.61166"
                           yFract="0.13637539"
                           z3="5.34009"
                           zFract="0.24771912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32684"
                           xFract="0.13438909"
                           y3="2.84036"
                           yFract="0.63328517"
                           z3="5.51709"
                           zFract="0.24867069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63966"
                           xFract="0.63596408"
                           y3="0.60946"
                           yFract="0.13588488"
                           z3="5.52185"
                           zFract="0.24883282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93366"
                           xFract="0.63763571"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.6617"
                           zFract="0.24795605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19121"
                           xFract="0.28558534"
                           y3="1.2429"
                           yFract="0.27711633"
                           z3="7.56647"
                           zFract="0.34835742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46977"
                           xFract="0.28418312"
                           y3="3.48115"
                           yFract="0.77615538"
                           z3="7.63215"
                           zFract="0.34402678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79314"
                           xFract="0.78680816"
                           y3="1.25916"
                           yFract="0.28074165"
                           z3="7.69812"
                           zFract="0.34702961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06076"
                           xFract="0.78188265"
                           y3="3.51009"
                           yFract="0.78260782"
                           z3="7.87771"
                           zFract="0.34808017"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.59161"
                           xFract="0.27957295"
                           y3="3.73475"
                           yFract="0.8326979"
                           z3="10.13747"
                           zFract="0.46137648"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05548"
                           xFract="0.13757422"
                           y3="0.59859"
                           yFract="0.13346131"
                           z3="5.31194"
                           zFract="0.24641048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33215"
                           xFract="0.13535126"
                           y3="2.84094"
                           yFract="0.63341449"
                           z3="5.49804"
                           zFract="0.2477562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64006"
                           xFract="0.63609028"
                           y3="0.60902"
                           yFract="0.13578678"
                           z3="5.52014"
                           zFract="0.24875177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92541"
                           xFract="0.6356387"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="5.6361"
                           zFract="0.24676678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18057"
                           xFract="0.28535085"
                           y3="1.22649"
                           yFract="0.27345757"
                           z3="7.56091"
                           zFract="0.34815338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45459"
                           xFract="0.28386279"
                           y3="3.45761"
                           yFract="0.77090691"
                           z3="7.56904"
                           zFract="0.34113428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78989"
                           xFract="0.7874304"
                           y3="1.2479"
                           yFract="0.27823113"
                           z3="7.67844"
                           zFract="0.34612989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0502"
                           xFract="0.78117717"
                           y3="3.49806"
                           yFract="0.77992562"
                           z3="7.86819"
                           zFract="0.34768187"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.6730"
                           xFract="0.28416402"
                           y3="3.83509"
                           yFract="0.85506965"
                           z3="10.04416"
                           zFract="0.45657452"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05549"
                           xFract="0.13764835"
                           y3="0.59794"
                           yFract="0.13331639"
                           z3="5.30961"
                           zFract="0.24630168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33118"
                           xFract="0.1352659"
                           y3="2.84002"
                           yFract="0.63320937"
                           z3="5.49596"
                           zFract="0.24766247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63959"
                           xFract="0.63605383"
                           y3="0.60853"
                           yFract="0.13567753"
                           z3="5.52068"
                           zFract="0.24877941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92538"
                           xFract="0.63566844"
                           y3="2.85021"
                           yFract="0.63548132"
                           z3="5.63385"
                           zFract="0.24666131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17877"
                           xFract="0.2852483"
                           y3="1.22428"
                           yFract="0.27296483"
                           z3="7.55936"
                           zFract="0.34808918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45231"
                           xFract="0.28382626"
                           y3="3.45397"
                           yFract="0.77009534"
                           z3="7.56229"
                           zFract="0.34082868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78955"
                           xFract="0.78754126"
                           y3="1.24631"
                           yFract="0.27787662"
                           z3="7.67483"
                           zFract="0.34596331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0488"
                           xFract="0.78114974"
                           y3="3.49587"
                           yFract="0.77943734"
                           z3="7.86556"
                           zFract="0.34756556"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.68565"
                           xFract="0.2848604"
                           y3="3.85084"
                           yFract="0.85858126"
                           z3="10.03486"
                           zFract="0.45607322"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.0555"
                           xFract="0.13786685"
                           y3="0.59599"
                           yFract="0.13288162"
                           z3="5.3026"
                           zFract="0.24597439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32825"
                           xFract="0.13500709"
                           y3="2.83725"
                           yFract="0.63259177"
                           z3="5.4897"
                           zFract="0.24738039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6382"
                           xFract="0.63594837"
                           y3="0.60706"
                           yFract="0.13534978"
                           z3="5.5223"
                           zFract="0.24886226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92528"
                           xFract="0.63575573"
                           y3="2.84925"
                           yFract="0.63526728"
                           z3="5.62708"
                           zFract="0.246344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17337"
                           xFract="0.28494067"
                           y3="1.21765"
                           yFract="0.2714866"
                           z3="7.55471"
                           zFract="0.34789659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44547"
                           xFract="0.28371891"
                           y3="3.44303"
                           yFract="0.76765616"
                           z3="7.54205"
                           zFract="0.33991238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78852"
                           xFract="0.7878719"
                           y3="1.24154"
                           yFract="0.27681311"
                           z3="7.66399"
                           zFract="0.34546315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0446"
                           xFract="0.7810641"
                           y3="3.48933"
                           yFract="0.77797918"
                           z3="7.85766"
                           zFract="0.34721612"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.72361"
                           xFract="0.28695037"
                           y3="3.8981"
                           yFract="0.86911833"
                           z3="10.00696"
                           zFract="0.45456929"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05554"
                           xFract="0.13830662"
                           y3="0.5921"
                           yFract="0.13201431"
                           z3="5.28859"
                           zFract="0.24532021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3224"
                           xFract="0.1344914"
                           y3="2.83171"
                           yFract="0.63135657"
                           z3="5.47718"
                           zFract="0.24681621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63543"
                           xFract="0.63573937"
                           y3="0.60412"
                           yFract="0.13469428"
                           z3="5.52555"
                           zFract="0.2490284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92509"
                           xFract="0.63593334"
                           y3="2.84732"
                           yFract="0.63483697"
                           z3="5.61354"
                           zFract="0.24570937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16256"
                           xFract="0.28432347"
                           y3="1.20439"
                           yFract="0.26853016"
                           z3="7.54539"
                           zFract="0.34751049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4318"
                           xFract="0.28350615"
                           y3="3.42115"
                           yFract="0.76277781"
                           z3="7.50156"
                           zFract="0.33807928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78648"
                           xFract="0.78853593"
                           y3="1.23201"
                           yFract="0.2746883"
                           z3="7.64231"
                           zFract="0.34446275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0362"
                           xFract="0.78089506"
                           y3="3.47623"
                           yFract="0.77505842"
                           z3="7.84187"
                           zFract="0.34651774"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.79953"
                           xFract="0.29113142"
                           y3="3.99261"
                           yFract="0.89019023"
                           z3="9.95115"
                           zFract="0.45156096"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05561"
                           xFract="0.13918643"
                           y3="0.5843"
                           yFract="0.13027522"
                           z3="5.26058"
                           zFract="0.24401237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31069"
                           xFract="0.13345809"
                           y3="2.82063"
                           yFract="0.62888618"
                           z3="5.45215"
                           zFract="0.24568835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62987"
                           xFract="0.63531751"
                           y3="0.59824"
                           yFract="0.13338328"
                           z3="5.53203"
                           zFract="0.24935979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92471"
                           xFract="0.63628747"
                           y3="2.84347"
                           yFract="0.63397858"
                           z3="5.58647"
                           zFract="0.24444055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14094"
                           xFract="0.28308795"
                           y3="1.17788"
                           yFract="0.26261951"
                           z3="7.52677"
                           zFract="0.34673922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40445"
                           xFract="0.28307868"
                           y3="3.37739"
                           yFract="0.7530211"
                           z3="7.42058"
                           zFract="0.33441311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78239"
                           xFract="0.78986317"
                           y3="1.21294"
                           yFract="0.27043647"
                           z3="7.59895"
                           zFract="0.34246199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0194"
                           xFract="0.78055585"
                           y3="3.45004"
                           yFract="0.76921911"
                           z3="7.81029"
                           zFract="0.34512098"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.95137"
                           xFract="0.29949242"
                           y3="4.18164"
                           yFract="0.93233626"
                           z3="9.83954"
                           zFract="0.44554476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05555"
                           xFract="0.1383974"
                           y3="0.5913"
                           yFract="0.13183594"
                           z3="5.28572"
                           zFract="0.24518619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3212"
                           xFract="0.13438602"
                           y3="2.83057"
                           yFract="0.6311024"
                           z3="5.47462"
                           zFract="0.24670088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63486"
                           xFract="0.63569581"
                           y3="0.60352"
                           yFract="0.1345605"
                           z3="5.52621"
                           zFract="0.24906216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92505"
                           xFract="0.63596892"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.61076"
                           zFract="0.24557906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16034"
                           xFract="0.28419637"
                           y3="1.20167"
                           yFract="0.26792371"
                           z3="7.54348"
                           zFract="0.34743138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42899"
                           xFract="0.28346156"
                           y3="3.41666"
                           yFract="0.76177672"
                           z3="7.49325"
                           zFract="0.33770308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78606"
                           xFract="0.78867241"
                           y3="1.23005"
                           yFract="0.2742513"
                           z3="7.63786"
                           zFract="0.34425742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03448"
                           xFract="0.78086129"
                           y3="3.47354"
                           yFract="0.77445865"
                           z3="7.83863"
                           zFract="0.34637443"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.81511"
                           xFract="0.29198999"
                           y3="4.0120"
                           yFract="0.89451341"
                           z3="9.93971"
                           zFract="0.45094423"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05468"
                           xFract="0.13791934"
                           y3="0.59409"
                           yFract="0.13245799"
                           z3="5.28711"
                           zFract="0.24524958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31282"
                           xFract="0.13339342"
                           y3="2.82492"
                           yFract="0.62984268"
                           z3="5.47081"
                           zFract="0.24655485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63239"
                           xFract="0.63543041"
                           y3="0.60161"
                           yFract="0.13413465"
                           z3="5.52506"
                           zFract="0.24901826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92884"
                           xFract="0.63716366"
                           y3="2.84277"
                           yFract="0.63382251"
                           z3="5.61082"
                           zFract="0.2455779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15737"
                           xFract="0.28396092"
                           y3="1.19862"
                           yFract="0.26724369"
                           z3="7.53959"
                           zFract="0.34726164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42541"
                           xFract="0.28345914"
                           y3="3.41045"
                           yFract="0.76039214"
                           z3="7.49639"
                           zFract="0.33787183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78525"
                           xFract="0.78893341"
                           y3="1.22629"
                           yFract="0.27341297"
                           z3="7.63095"
                           zFract="0.34394023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03191"
                           xFract="0.78092641"
                           y3="3.46848"
                           yFract="0.77333048"
                           z3="7.83105"
                           zFract="0.34603291"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.84247"
                           xFract="0.29349781"
                           y3="4.04605"
                           yFract="0.90210518"
                           z3="9.93435"
                           zFract="0.45055569"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05277"
                           xFract="0.13686038"
                           y3="0.6003"
                           yFract="0.13384257"
                           z3="5.29019"
                           zFract="0.24538994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29421"
                           xFract="0.1311894"
                           y3="2.81237"
                           yFract="0.62704454"
                           z3="5.46237"
                           zFract="0.24623157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62692"
                           xFract="0.6348427"
                           y3="0.59738"
                           yFract="0.13319153"
                           z3="5.52251"
                           zFract="0.24892087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93724"
                           xFract="0.63981384"
                           y3="2.83353"
                           yFract="0.63176236"
                           z3="5.61094"
                           zFract="0.24557475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15078"
                           xFract="0.28344099"
                           y3="1.19183"
                           yFract="0.26572979"
                           z3="7.53094"
                           zFract="0.34688415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41747"
                           xFract="0.28345454"
                           y3="3.39667"
                           yFract="0.75731976"
                           z3="7.50336"
                           zFract="0.33824639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78346"
                           xFract="0.78951583"
                           y3="1.21793"
                           yFract="0.27154903"
                           z3="7.61561"
                           zFract="0.34323608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02622"
                           xFract="0.78107692"
                           y3="3.45722"
                           yFract="0.77081996"
                           z3="7.81421"
                           zFract="0.34527413"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.90324"
                           xFract="0.29685122"
                           y3="4.12164"
                           yFract="0.91895869"
                           z3="9.92245"
                           zFract="0.44969301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.04893"
                           xFract="0.13473972"
                           y3="0.61271"
                           yFract="0.1366095"
                           z3="5.29635"
                           zFract="0.24567074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2570"
                           xFract="0.12678218"
                           y3="2.78728"
                           yFract="0.62145049"
                           z3="5.44547"
                           zFract="0.24558401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61597"
                           xFract="0.63366644"
                           y3="0.58891"
                           yFract="0.13130306"
                           z3="5.5174"
                           zFract="0.24872568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95404"
                           xFract="0.64511198"
                           y3="2.81507"
                           yFract="0.62764653"
                           z3="5.61117"
                           zFract="0.24556795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1376"
                           xFract="0.28240003"
                           y3="1.17826"
                           yFract="0.26270423"
                           z3="7.51365"
                           zFract="0.34612963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40158"
                           xFract="0.28344342"
                           y3="3.36911"
                           yFract="0.751175"
                           z3="7.5173"
                           zFract="0.33899553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77989"
                           xFract="0.79068149"
                           y3="1.20122"
                           yFract="0.26782338"
                           z3="7.58492"
                           zFract="0.34182727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01483"
                           xFract="0.78137603"
                           y3="3.4347"
                           yFract="0.76579891"
                           z3="7.78053"
                           zFract="0.34375661"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.02478"
                           xFract="0.30355694"
                           y3="4.27283"
                           yFract="0.95266793"
                           z3="9.89867"
                           zFract="0.44796859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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="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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.05158"
                           xFract="0.13620495"
                           y3="0.60413"
                           yFract="0.13469651"
                           z3="5.29209"
                           zFract="0.24547657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28272"
                           xFract="0.12982767"
                           y3="2.80463"
                           yFract="0.62531883"
                           z3="5.45715"
                           zFract="0.24603153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62354"
                           xFract="0.63447912"
                           y3="0.59477"
                           yFract="0.13260961"
                           z3="5.52093"
                           zFract="0.24886049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94243"
                           xFract="0.64145027"
                           y3="2.82783"
                           yFract="0.63049149"
                           z3="5.61101"
                           zFract="0.24557259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14671"
                           xFract="0.28311949"
                           y3="1.18764"
                           yFract="0.26479559"
                           z3="7.5256"
                           zFract="0.34665111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41257"
                           xFract="0.28345126"
                           y3="3.38817"
                           yFract="0.7554246"
                           z3="7.50766"
                           zFract="0.33847746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78236"
                           xFract="0.78987514"
                           y3="1.21278"
                           yFract="0.27040079"
                           z3="7.60614"
                           zFract="0.34280135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0227"
                           xFract="0.78116829"
                           y3="3.45027"
                           yFract="0.76927039"
                           z3="7.80381"
                           zFract="0.34480554"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.94075"
                           xFract="0.29892083"
                           y3="4.1683"
                           yFract="0.92936198"
                           z3="9.91511"
                           zFract="0.44916077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.04754"
                           xFract="0.13647566"
                           y3="0.59466"
                           yFract="0.13258508"
                           z3="5.29699"
                           zFract="0.24573507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28615"
                           xFract="0.13048857"
                           y3="2.80465"
                           yFract="0.62532329"
                           z3="5.46522"
                           zFract="0.2464021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62042"
                           xFract="0.63408917"
                           y3="0.59285"
                           yFract="0.13218152"
                           z3="5.51261"
                           zFract="0.24848041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9326"
                           xFract="0.6398275"
                           y3="2.82533"
                           yFract="0.62993409"
                           z3="5.61441"
                           zFract="0.24576544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1498"
                           xFract="0.28336148"
                           y3="1.19084"
                           yFract="0.26550906"
                           z3="7.52026"
                           zFract="0.34638507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41017"
                           xFract="0.28335156"
                           y3="3.38489"
                           yFract="0.7546933"
                           z3="7.52498"
                           zFract="0.3393065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77862"
                           xFract="0.78987399"
                           y3="1.20628"
                           yFract="0.26895156"
                           z3="7.60506"
                           zFract="0.34277208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02179"
                           xFract="0.78133665"
                           y3="3.44717"
                           yFract="0.76857921"
                           z3="7.80023"
                           zFract="0.34464455"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.96848"
                           xFract="0.30066677"
                           y3="4.20085"
                           yFract="0.93661931"
                           z3="9.92928"
                           zFract="0.44969451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.03542"
                           xFract="0.13728668"
                           y3="0.56626"
                           yFract="0.12625303"
                           z3="5.3117"
                           zFract="0.24651105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29641"
                           xFract="0.13246657"
                           y3="2.8047"
                           yFract="0.62533444"
                           z3="5.48943"
                           zFract="0.2475139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61108"
                           xFract="0.63292209"
                           y3="0.5871"
                           yFract="0.13089951"
                           z3="5.48764"
                           zFract="0.24733964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90312"
                           xFract="0.63496335"
                           y3="2.81781"
                           yFract="0.62825744"
                           z3="5.62461"
                           zFract="0.24634399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15907"
                           xFract="0.28408744"
                           y3="1.20044"
                           yFract="0.26764947"
                           z3="7.50422"
                           zFract="0.34558601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40296"
                           xFract="0.28305162"
                           y3="3.37504"
                           yFract="0.75249715"
                           z3="7.57692"
                           zFract="0.3417927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76739"
                           xFract="0.7898664"
                           y3="1.1868"
                           yFract="0.2646083"
                           z3="7.60185"
                           zFract="0.34268567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01907"
                           xFract="0.78184145"
                           y3="3.43789"
                           yFract="0.76651015"
                           z3="7.78948"
                           zFract="0.34416104"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.05166"
                           xFract="0.30590155"
                           y3="4.29851"
                           yFract="0.95839353"
                           z3="9.97179"
                           zFract="0.45129571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.01116"
                           xFract="0.13890597"
                           y3="0.50945"
                           yFract="0.1135867"
                           z3="5.34111"
                           zFract="0.2480626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31694"
                           xFract="0.13642451"
                           y3="2.8048"
                           yFract="0.62535674"
                           z3="5.53785"
                           zFract="0.24973748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59239"
                           xFract="0.63058598"
                           y3="0.5756"
                           yFract="0.12833547"
                           z3="5.43771"
                           zFract="0.2450586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.84415"
                           xFract="0.62523311"
                           y3="2.80277"
                           yFract="0.62490413"
                           z3="5.64502"
                           zFract="0.24750159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17759"
                           xFract="0.2855355"
                           y3="1.21964"
                           yFract="0.27193029"
                           z3="7.47216"
                           zFract="0.34398889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38856"
                           xFract="0.28245449"
                           y3="3.35535"
                           yFract="0.74810707"
                           z3="7.68081"
                           zFract="0.34676551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74492"
                           xFract="0.78984928"
                           y3="1.14784"
                           yFract="0.2559218"
                           z3="7.59541"
                           zFract="0.34251193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01361"
                           xFract="0.78284719"
                           y3="3.41933"
                           yFract="0.76237202"
                           z3="7.76798"
                           zFract="0.34319407"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.64144"
                           xFract="0.31637071"
                           y3="0.00871"
                           yFract="0.00194198"
                           z3="9.74025"
                           zFract="0.45449786"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02879"
                           xFract="0.1377286"
                           y3="0.55074"
                           yFract="0.1227927"
                           z3="5.31973"
                           zFract="0.24693471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30202"
                           xFract="0.13354892"
                           y3="2.80472"
                           yFract="0.6253389"
                           z3="5.50266"
                           zFract="0.24812147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60597"
                           xFract="0.63228291"
                           y3="0.58396"
                           yFract="0.13019941"
                           z3="5.4740"
                           zFract="0.24671651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88701"
                           xFract="0.63230528"
                           y3="2.8137"
                           yFract="0.62734107"
                           z3="5.63019"
                           zFract="0.24666044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16413"
                           xFract="0.28448261"
                           y3="1.20569"
                           yFract="0.26882001"
                           z3="7.49547"
                           zFract="0.34515008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39903"
                           xFract="0.28288935"
                           y3="3.36966"
                           yFract="0.75129762"
                           z3="7.6053"
                           zFract="0.34315113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76125"
                           xFract="0.78986106"
                           y3="1.17616"
                           yFract="0.26223602"
                           z3="7.60009"
                           zFract="0.34263817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01758"
                           xFract="0.78211648"
                           y3="3.43282"
                           yFract="0.76537974"
                           z3="7.78361"
                           zFract="0.34389704"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.52052"
                           xFract="0.30876086"
                           y3="-0.13326"
                           yFract="-0.02971158"
                           z3="9.67845"
                           zFract="0.45217003"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02468"
                           xFract="0.13705285"
                           y3="0.54967"
                           yFract="0.12255413"
                           z3="5.31968"
                           zFract="0.246946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29552"
                           xFract="0.13254995"
                           y3="2.8024"
                           yFract="0.62482163"
                           z3="5.50681"
                           zFract="0.24833977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60322"
                           xFract="0.63297627"
                           y3="0.57293"
                           yFract="0.12774017"
                           z3="5.47192"
                           zFract="0.2466448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8864"
                           xFract="0.63303587"
                           y3="2.80606"
                           yFract="0.62563766"
                           z3="5.63764"
                           zFract="0.24702622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16383"
                           xFract="0.2848411"
                           y3="1.20194"
                           yFract="0.26798391"
                           z3="7.49503"
                           zFract="0.34513646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41612"
                           xFract="0.28388769"
                           y3="3.39042"
                           yFract="0.75592626"
                           z3="7.66071"
                           zFract="0.34567971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7583"
                           xFract="0.78990047"
                           y3="1.17067"
                           yFract="0.26101197"
                           z3="7.60735"
                           zFract="0.34299816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0079"
                           xFract="0.77992519"
                           y3="3.4357"
                           yFract="0.76602187"
                           z3="7.79309"
                           zFract="0.34436714"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.55544"
                           xFract="0.31192016"
                           y3="-0.10092"
                           yFract="-0.02250107"
                           z3="9.7001"
                           zFract="0.45303605"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02328"
                           xFract="0.13682328"
                           y3="0.5493"
                           yFract="0.12247164"
                           z3="5.31967"
                           zFract="0.24695018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29329"
                           xFract="0.13220768"
                           y3="2.8016"
                           yFract="0.62464326"
                           z3="5.50824"
                           zFract="0.24841496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60228"
                           xFract="0.63321436"
                           y3="0.56915"
                           yFract="0.12689739"
                           z3="5.47121"
                           zFract="0.24662035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88618"
                           xFract="0.63328432"
                           y3="2.80344"
                           yFract="0.62505351"
                           z3="5.64019"
                           zFract="0.24715146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16372"
                           xFract="0.2849631"
                           y3="1.20065"
                           yFract="0.26769629"
                           z3="7.49488"
                           zFract="0.34513186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42199"
                           xFract="0.28423177"
                           y3="3.39754"
                           yFract="0.75751373"
                           z3="7.67971"
                           zFract="0.34654672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75728"
                           xFract="0.78991318"
                           y3="1.16878"
                           yFract="0.26059058"
                           z3="7.60984"
                           zFract="0.34312166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00458"
                           xFract="0.77917339"
                           y3="3.43669"
                           yFract="0.7662426"
                           z3="7.79635"
                           zFract="0.34452877"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.56742"
                           xFract="0.31300345"
                           y3="-0.08982"
                           yFract="-0.02002622"
                           z3="9.70752"
                           zFract="0.45333279"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02385"
                           xFract="0.13666693"
                           y3="0.5517"
                           yFract="0.12300674"
                           z3="5.31978"
                           zFract="0.24694972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29637"
                           xFract="0.13269318"
                           y3="2.80259"
                           yFract="0.62486399"
                           z3="5.52566"
                           zFract="0.24922577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60239"
                           xFract="0.63386201"
                           y3="0.56351"
                           yFract="0.12563989"
                           z3="5.4825"
                           zFract="0.24716177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88542"
                           xFract="0.63350834"
                           y3="2.8001"
                           yFract="0.62430883"
                           z3="5.65028"
                           zFract="0.24763497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16549"
                           xFract="0.28400142"
                           y3="1.21239"
                           yFract="0.27031384"
                           z3="7.49746"
                           zFract="0.3452288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4258"
                           xFract="0.28399878"
                           y3="3.40627"
                           yFract="0.75946017"
                           z3="7.69474"
                           zFract="0.34722981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75533"
                           xFract="0.7888998"
                           y3="1.17451"
                           yFract="0.26186813"
                           z3="7.61608"
                           zFract="0.34341193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00855"
                           xFract="0.77979986"
                           y3="3.43796"
                           yFract="0.76652576"
                           z3="7.81167"
                           zFract="0.34523753"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.5826"
                           xFract="0.31546617"
                           y3="-0.08557"
                           yFract="-0.01907864"
                           z3="9.73119"
                           zFract="0.45439792"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02444"
                           xFract="0.13650889"
                           y3="0.55415"
                           yFract="0.12355299"
                           z3="5.31989"
                           zFract="0.24694911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29953"
                           xFract="0.13319192"
                           y3="2.8036"
                           yFract="0.62508918"
                           z3="5.5435"
                           zFract="0.25005611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6025"
                           xFract="0.63452522"
                           y3="0.55773"
                           yFract="0.12435119"
                           z3="5.49406"
                           zFract="0.24771615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88464"
                           xFract="0.63373737"
                           y3="2.79668"
                           yFract="0.6235463"
                           z3="5.66062"
                           zFract="0.24813046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1673"
                           xFract="0.28301749"
                           y3="1.2244"
                           yFract="0.27299158"
                           z3="7.50011"
                           zFract="0.34532846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42971"
                           xFract="0.28376291"
                           y3="3.4152"
                           yFract="0.7614512"
                           z3="7.71013"
                           zFract="0.34792924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75333"
                           xFract="0.78786121"
                           y3="1.18038"
                           yFract="0.2631769"
                           z3="7.62247"
                           zFract="0.34370918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01261"
                           xFract="0.78043928"
                           y3="3.43927"
                           yFract="0.76681783"
                           z3="7.82736"
                           zFract="0.3459634"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.59815"
                           xFract="0.31798932"
                           y3="-0.08122"
                           yFract="-0.01810877"
                           z3="9.75543"
                           zFract="0.45548869"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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="1.02462"
                           xFract="0.13646151"
                           y3="0.55489"
                           yFract="0.12371798"
                           z3="5.31993"
                           zFract="0.24694924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30049"
                           xFract="0.13334309"
                           y3="2.80391"
                           yFract="0.6251583"
                           z3="5.5489"
                           zFract="0.25030743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60254"
                           xFract="0.63472731"
                           y3="0.55598"
                           yFract="0.12396101"
                           z3="5.49756"
                           zFract="0.24788398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8844"
                           xFract="0.63380537"
                           y3="2.79565"
                           yFract="0.62331666"
                           z3="5.66375"
                           zFract="0.24828045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16785"
                           xFract="0.28271845"
                           y3="1.22805"
                           yFract="0.27380538"
                           z3="7.50092"
                           zFract="0.34535897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43089"
                           xFract="0.28369006"
                           y3="3.41791"
                           yFract="0.76205542"
                           z3="7.71479"
                           zFract="0.34814103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75273"
                           xFract="0.78754752"
                           y3="1.18216"
                           yFract="0.26357377"
                           z3="7.62441"
                           zFract="0.34379941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01384"
                           xFract="0.78063265"
                           y3="3.43967"
                           yFract="0.76690702"
                           z3="7.83212"
                           zFract="0.34618361"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.60286"
                           xFract="0.3187533"
                           y3="-0.0799"
                           yFract="-0.01781446"
                           z3="9.76278"
                           zFract="0.45581945"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02825"
                           xFract="0.13700669"
                           y3="0.5563"
                           yFract="0.12403236"
                           z3="5.32679"
                           zFract="0.24725986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30762"
                           xFract="0.13424618"
                           y3="2.80819"
                           yFract="0.62611257"
                           z3="5.55659"
                           zFract="0.25064229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60272"
                           xFract="0.63519414"
                           y3="0.55209"
                           yFract="0.1230937"
                           z3="5.50386"
                           zFract="0.248187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88565"
                           xFract="0.63371606"
                           y3="2.79863"
                           yFract="0.62398108"
                           z3="5.67246"
                           zFract="0.24868254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16566"
                           xFract="0.2818919"
                           y3="1.23168"
                           yFract="0.27461473"
                           z3="7.52306"
                           zFract="0.34640312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43614"
                           xFract="0.28292249"
                           y3="3.43396"
                           yFract="0.76563392"
                           z3="7.7279"
                           zFract="0.3487172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75571"
                           xFract="0.78699636"
                           y3="1.19231"
                           yFract="0.26583681"
                           z3="7.63739"
                           zFract="0.34438586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01662"
                           xFract="0.7802594"
                           y3="3.44787"
                           yFract="0.76873528"
                           z3="7.85821"
                           zFract="0.34739203"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.62249"
                           xFract="0.32273826"
                           y3="-0.08161"
                           yFract="-0.01819572"
                           z3="9.77596"
                           zFract="0.45638709"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03335"
                           xFract="0.13777499"
                           y3="0.55826"
                           yFract="0.12446936"
                           z3="5.33643"
                           zFract="0.24769639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31763"
                           xFract="0.1355117"
                           y3="2.81422"
                           yFract="0.62745701"
                           z3="5.56738"
                           zFract="0.25111208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60298"
                           xFract="0.63585081"
                           y3="0.54663"
                           yFract="0.12187634"
                           z3="5.5127"
                           zFract="0.24861217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88741"
                           xFract="0.63358986"
                           y3="2.80283"
                           yFract="0.6249175"
                           z3="5.68469"
                           zFract="0.24924709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16258"
                           xFract="0.28072781"
                           y3="1.2368"
                           yFract="0.27575628"
                           z3="7.55416"
                           zFract="0.34786981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44352"
                           xFract="0.2818448"
                           y3="3.45651"
                           yFract="0.77066165"
                           z3="7.74633"
                           zFract="0.34952722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75991"
                           xFract="0.78622349"
                           y3="1.20658"
                           yFract="0.26901844"
                           z3="7.65562"
                           zFract="0.34520945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02053"
                           xFract="0.77973477"
                           y3="3.4594"
                           yFract="0.77130601"
                           z3="7.89487"
                           zFract="0.34909"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.65007"
                           xFract="0.32833572"
                           y3="-0.0840"
                           yFract="-0.0187286"
                           z3="9.79447"
                           zFract="0.45718424"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03189"
                           xFract="0.13755492"
                           y3="0.5577"
                           yFract="0.1243445"
                           z3="5.33366"
                           zFract="0.24757093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31475"
                           xFract="0.13514705"
                           y3="2.81249"
                           yFract="0.62707129"
                           z3="5.56428"
                           zFract="0.25097712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6029"
                           xFract="0.63566208"
                           y3="0.54819"
                           yFract="0.12222415"
                           z3="5.51016"
                           zFract="0.24849004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8869"
                           xFract="0.63362454"
                           y3="2.80163"
                           yFract="0.62464995"
                           z3="5.68118"
                           zFract="0.24908507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16347"
                           xFract="0.28106313"
                           y3="1.23533"
                           yFract="0.27542853"
                           z3="7.54524"
                           zFract="0.34744912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4414"
                           xFract="0.28215352"
                           y3="3.45004"
                           yFract="0.76921911"
                           z3="7.74104"
                           zFract="0.34929472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7587"
                           xFract="0.78644491"
                           y3="1.20248"
                           yFract="0.26810431"
                           z3="7.65039"
                           zFract="0.34497319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01941"
                           xFract="0.77988585"
                           y3="3.45609"
                           yFract="0.77056801"
                           z3="7.88435"
                           zFract="0.34860274"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.64216"
                           xFract="0.32672985"
                           y3="-0.08331"
                           yFract="-0.01857475"
                           z3="9.78916"
                           zFract="0.45695555"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03533"
                           xFract="0.13732815"
                           y3="0.56573"
                           yFract="0.12613486"
                           z3="5.34623"
                           zFract="0.24814027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31428"
                           xFract="0.1352039"
                           y3="2.81116"
                           yFract="0.62677476"
                           z3="5.57117"
                           zFract="0.25130555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60563"
                           xFract="0.63531915"
                           y3="0.55603"
                           yFract="0.12397216"
                           z3="5.51764"
                           zFract="0.24882175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89601"
                           xFract="0.63488043"
                           y3="2.80618"
                           yFract="0.62566442"
                           z3="5.68686"
                           zFract="0.24931899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16914"
                           xFract="0.28093762"
                           y3="1.24633"
                           yFract="0.27788108"
                           z3="7.56174"
                           zFract="0.34819236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43876"
                           xFract="0.28120332"
                           y3="3.4540"
                           yFract="0.77010203"
                           z3="7.73994"
                           zFract="0.34924386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75948"
                           xFract="0.78525852"
                           y3="1.21452"
                           yFract="0.27078874"
                           z3="7.65498"
                           zFract="0.34516725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02545"
                           xFract="0.77990296"
                           y3="3.46645"
                           yFract="0.77287787"
                           z3="7.89873"
                           zFract="0.34924602"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.66301"
                           xFract="0.33189915"
                           y3="-0.09356"
                           yFract="-0.02086009"
                           z3="9.79984"
                           zFract="0.45741606"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03773"
                           xFract="0.13716797"
                           y3="0.57135"
                           yFract="0.1273879"
                           z3="5.35502"
                           zFract="0.2485384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31394"
                           xFract="0.13524256"
                           y3="2.81022"
                           yFract="0.62656518"
                           z3="5.57599"
                           zFract="0.25153537"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60754"
                           xFract="0.63507867"
                           y3="0.56152"
                           yFract="0.1251962"
                           z3="5.52287"
                           zFract="0.24905366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90239"
                           xFract="0.63575959"
                           y3="2.80937"
                           yFract="0.62637566"
                           z3="5.69084"
                           zFract="0.24948291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17311"
                           xFract="0.28084885"
                           y3="1.25404"
                           yFract="0.2796001"
                           z3="7.5733"
                           zFract="0.34871307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43691"
                           xFract="0.28053802"
                           y3="3.45677"
                           yFract="0.77071962"
                           z3="7.73918"
                           zFract="0.34920873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76002"
                           xFract="0.78442666"
                           y3="1.22295"
                           yFract="0.27266829"
                           z3="7.6582"
                           zFract="0.34530344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02968"
                           xFract="0.77991443"
                           y3="3.47371"
                           yFract="0.77449656"
                           z3="7.9088"
                           zFract="0.34969649"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.67761"
                           xFract="0.33551918"
                           y3="-0.10074"
                           yFract="-0.02246094"
                           z3="9.80731"
                           zFract="0.45773813"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03936"
                           xFract="0.1373687"
                           y3="0.57238"
                           yFract="0.12761754"
                           z3="5.35783"
                           zFract="0.24866447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31415"
                           xFract="0.1345446"
                           y3="2.81687"
                           yFract="0.62804786"
                           z3="5.57675"
                           zFract="0.25155949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61265"
                           xFract="0.63503371"
                           y3="0.57082"
                           yFract="0.12726973"
                           z3="5.5251"
                           zFract="0.24912852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9077"
                           xFract="0.63554004"
                           y3="2.82059"
                           yFract="0.62887727"
                           z3="5.68796"
                           zFract="0.24931306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17442"
                           xFract="0.28043907"
                           y3="1.26001"
                           yFract="0.28093117"
                           z3="7.58191"
                           zFract="0.34910528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4406"
                           xFract="0.28039845"
                           y3="3.46445"
                           yFract="0.77243195"
                           z3="7.73822"
                           zFract="0.34914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76547"
                           xFract="0.78443743"
                           y3="1.23234"
                           yFract="0.27476188"
                           z3="7.66056"
                           zFract="0.3453833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02921"
                           xFract="0.7786874"
                           y3="3.48394"
                           yFract="0.77677743"
                           z3="7.90965"
                           zFract="0.34972084"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.69953"
                           xFract="0.34171165"
                           y3="-0.11834"
                           yFract="-0.02638502"
                           z3="9.80675"
                           zFract="0.45767787"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0420"
                           xFract="0.1376925"
                           y3="0.57406"
                           yFract="0.12799212"
                           z3="5.36242"
                           zFract="0.24887046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31449"
                           xFract="0.1334042"
                           y3="2.82773"
                           yFract="0.6304692"
                           z3="5.57797"
                           zFract="0.25159789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6210"
                           xFract="0.63496097"
                           y3="0.58601"
                           yFract="0.13065648"
                           z3="5.52874"
                           zFract="0.24925069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91637"
                           xFract="0.63518044"
                           y3="2.83892"
                           yFract="0.63296411"
                           z3="5.68326"
                           zFract="0.24903583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17656"
                           xFract="0.27976994"
                           y3="1.26976"
                           yFract="0.28310502"
                           z3="7.59598"
                           zFract="0.34974622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44663"
                           xFract="0.28017261"
                           y3="3.47698"
                           yFract="0.77522563"
                           z3="7.73665"
                           zFract="0.34902765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77437"
                           xFract="0.78445548"
                           y3="1.24767"
                           yFract="0.27817985"
                           z3="7.66443"
                           zFract="0.34551449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02845"
                           xFract="0.7766835"
                           y3="3.50066"
                           yFract="0.78050532"
                           z3="7.91104"
                           zFract="0.34976064"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.73535"
                           xFract="0.35182862"
                           y3="-0.14708"
                           yFract="-0.03279288"
                           z3="9.80584"
                           zFract="0.45757961"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0473"
                           xFract="0.13834509"
                           y3="0.57741"
                           yFract="0.12873903"
                           z3="5.37159"
                           zFract="0.24928193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31518"
                           xFract="0.13112532"
                           y3="2.84945"
                           yFract="0.63531188"
                           z3="5.58043"
                           zFract="0.25167561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6377"
                           xFract="0.63481549"
                           y3="0.61639"
                           yFract="0.13742999"
                           z3="5.53602"
                           zFract="0.24949501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93371"
                           xFract="0.63446122"
                           y3="2.87558"
                           yFract="0.64113781"
                           z3="5.67386"
                           zFract="0.24848136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18084"
                           xFract="0.27843056"
                           y3="1.28927"
                           yFract="0.28745496"
                           z3="7.62411"
                           zFract="0.3510276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45869"
                           xFract="0.27972094"
                           y3="3.50204"
                           yFract="0.780813"
                           z3="7.73351"
                           zFract="0.34880294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79218"
                           xFract="0.78449461"
                           y3="1.27832"
                           yFract="0.28501356"
                           z3="7.67215"
                           zFract="0.3457759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02693"
                           xFract="0.77267683"
                           y3="3.53409"
                           yFract="0.78795885"
                           z3="7.91382"
                           zFract="0.34984027"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.80699"
                           xFract="0.37206369"
                           y3="-0.20457"
                           yFract="-0.04561082"
                           z3="9.80401"
                           zFract="0.45738262"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04422"
                           xFract="0.13796621"
                           y3="0.57546"
                           yFract="0.12830426"
                           z3="5.36625"
                           zFract="0.2490423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31478"
                           xFract="0.13245182"
                           y3="2.83681"
                           yFract="0.63249367"
                           z3="5.5790"
                           zFract="0.25163045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62799"
                           xFract="0.63490185"
                           y3="0.59871"
                           yFract="0.13348807"
                           z3="5.53179"
                           zFract="0.24935311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92362"
                           xFract="0.63487949"
                           y3="2.85425"
                           yFract="0.63638208"
                           z3="5.67933"
                           zFract="0.24880401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17835"
                           xFract="0.27920973"
                           y3="1.27792"
                           yFract="0.28492437"
                           z3="7.60775"
                           zFract="0.35028237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45167"
                           xFract="0.27998306"
                           y3="3.48746"
                           yFract="0.77756225"
                           z3="7.73533"
                           zFract="0.34893336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78182"
                           xFract="0.78447196"
                           y3="1.26049"
                           yFract="0.28103819"
                           z3="7.66765"
                           zFract="0.3456234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02781"
                           xFract="0.77500712"
                           y3="3.51464"
                           yFract="0.78362229"
                           z3="7.9122"
                           zFract="0.34979383"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.76531"
                           xFract="0.3602907"
                           y3="-0.17112"
                           yFract="-0.03815283"
                           z3="9.80507"
                           zFract="0.457497"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0457"
                           xFract="0.1379147"
                           y3="0.5785"
                           yFract="0.12898206"
                           z3="5.36652"
                           zFract="0.24904568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31539"
                           xFract="0.13236095"
                           y3="2.83869"
                           yFract="0.63291283"
                           z3="5.5801"
                           zFract="0.25167742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62933"
                           xFract="0.63460893"
                           y3="0.60368"
                           yFract="0.13459618"
                           z3="5.53234"
                           zFract="0.24936688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92494"
                           xFract="0.63479039"
                           y3="2.85735"
                           yFract="0.63707326"
                           z3="5.67838"
                           zFract="0.24875023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17925"
                           xFract="0.27886617"
                           y3="1.28258"
                           yFract="0.28596336"
                           z3="7.60873"
                           zFract="0.3503182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45201"
                           xFract="0.27971227"
                           y3="3.49049"
                           yFract="0.77823782"
                           z3="7.7345"
                           zFract="0.34888819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78373"
                           xFract="0.78433478"
                           y3="1.26505"
                           yFract="0.28205488"
                           z3="7.6672"
                           zFract="0.34558906"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02946"
                           xFract="0.77484744"
                           y3="3.51895"
                           yFract="0.78458324"
                           z3="7.91187"
                           zFract="0.34976632"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.77682"
                           xFract="0.36350437"
                           y3="-0.18002"
                           yFract="-0.04013716"
                           z3="9.80528"
                           zFract="0.45748855"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05014"
                           xFract="0.13775909"
                           y3="0.58763"
                           yFract="0.13101768"
                           z3="5.3673"
                           zFract="0.2490544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31721"
                           xFract="0.13208642"
                           y3="2.84433"
                           yFract="0.63417032"
                           z3="5.58339"
                           zFract="0.25181787"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63337"
                           xFract="0.63373404"
                           y3="0.61859"
                           yFract="0.1379205"
                           z3="5.5340"
                           zFract="0.24940859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92889"
                           xFract="0.63452227"
                           y3="2.86664"
                           yFract="0.63914455"
                           z3="5.67553"
                           zFract="0.24858894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18192"
                           xFract="0.27783082"
                           y3="1.29655"
                           yFract="0.28907811"
                           z3="7.61167"
                           zFract="0.35042578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45303"
                           xFract="0.27889991"
                           y3="3.49958"
                           yFract="0.78026452"
                           z3="7.73199"
                           zFract="0.34875172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78947"
                           xFract="0.78392515"
                           y3="1.27873"
                           yFract="0.28510497"
                           z3="7.66582"
                           zFract="0.34548458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03439"
                           xFract="0.7743623"
                           y3="3.5319"
                           yFract="0.78747057"
                           z3="7.91087"
                           zFract="0.34968331"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.81134"
                           xFract="0.37314456"
                           y3="-0.20673"
                           yFract="-0.04609241"
                           z3="9.8059"
                           zFract="0.45746279"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05903"
                           xFract="0.1374509"
                           y3="0.60588"
                           yFract="0.13508669"
                           z3="5.36887"
                           zFract="0.24907229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32086"
                           xFract="0.13153818"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.58996"
                           zFract="0.25209825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64146"
                           xFract="0.63198731"
                           y3="0.6484"
                           yFract="0.14456692"
                           z3="5.53732"
                           zFract="0.24949199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9368"
                           xFract="0.63398686"
                           y3="2.88523"
                           yFract="0.64328937"
                           z3="5.66984"
                           zFract="0.24826679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18728"
                           xFract="0.27576399"
                           y3="1.32449"
                           yFract="0.29530759"
                           z3="7.61755"
                           zFract="0.3506409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45506"
                           xFract="0.27727215"
                           y3="3.51777"
                           yFract="0.78432015"
                           z3="7.72698"
                           zFract="0.34847926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80094"
                           xFract="0.78310287"
                           y3="1.3061"
                           yFract="0.29120737"
                           z3="7.66307"
                           zFract="0.34527611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04427"
                           xFract="0.77339476"
                           y3="3.55781"
                           yFract="0.79324745"
                           z3="7.90887"
                           zFract="0.34951723"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.88039"
                           xFract="0.39242577"
                           y3="-0.26014"
                           yFract="-0.05800068"
                           z3="9.80714"
                           zFract="0.45741121"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06118"
                           xFract="0.13693696"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.3665"
                           zFract="0.24894036"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32216"
                           xFract="0.13116867"
                           y3="2.86121"
                           yFract="0.63793388"
                           z3="5.58891"
                           zFract="0.25203566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64031"
                           xFract="0.63175609"
                           y3="0.64848"
                           yFract="0.14458476"
                           z3="5.53482"
                           zFract="0.2493773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9361"
                           xFract="0.63376046"
                           y3="2.88605"
                           yFract="0.64347219"
                           z3="5.67114"
                           zFract="0.24832873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18792"
                           xFract="0.27561895"
                           y3="1.32691"
                           yFract="0.29584716"
                           z3="7.61449"
                           zFract="0.35049073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45635"
                           xFract="0.27656974"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.72848"
                           zFract="0.34853195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80108"
                           xFract="0.78244023"
                           y3="1.31231"
                           yFract="0.29259195"
                           z3="7.65968"
                           zFract="0.3451055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05049"
                           xFract="0.77398643"
                           y3="3.56331"
                           yFract="0.79447373"
                           z3="7.90829"
                           zFract="0.34946275"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.9007"
                           xFract="0.39762728"
                           y3="-0.27162"
                           yFract="-0.06056025"
                           z3="9.80312"
                           zFract="0.45718224"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06763"
                           xFract="0.13539516"
                           y3="0.63936"
                           yFract="0.14255137"
                           z3="5.35936"
                           zFract="0.24854317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32604"
                           xFract="0.13005738"
                           y3="2.87797"
                           yFract="0.64167068"
                           z3="5.58575"
                           zFract="0.25184748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63686"
                           xFract="0.63106023"
                           y3="0.64874"
                           yFract="0.14464273"
                           z3="5.52734"
                           zFract="0.24903415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9340"
                           xFract="0.63308236"
                           y3="2.8885"
                           yFract="0.64401844"
                           z3="5.67503"
                           zFract="0.24851411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18983"
                           xFract="0.27518301"
                           y3="1.33416"
                           yFract="0.29746361"
                           z3="7.60531"
                           zFract="0.35004028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46021"
                           xFract="0.27446391"
                           y3="3.55202"
                           yFract="0.79195651"
                           z3="7.73296"
                           zFract="0.34868915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80149"
                           xFract="0.78045263"
                           y3="1.33092"
                           yFract="0.29674122"
                           z3="7.64948"
                           zFract="0.34459231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06917"
                           xFract="0.77576307"
                           y3="3.57983"
                           yFract="0.79815702"
                           z3="7.90655"
                           zFract="0.34929922"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.96162"
                           xFract="0.41322875"
                           y3="-0.30605"
                           yFract="-0.06823675"
                           z3="9.79106"
                           zFract="0.45649533"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0687"
                           xFract="0.13513779"
                           y3="0.64354"
                           yFract="0.14348334"
                           z3="5.35817"
                           zFract="0.24847699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32668"
                           xFract="0.12987125"
                           y3="2.88076"
                           yFract="0.64229274"
                           z3="5.58522"
                           zFract="0.25181599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63629"
                           xFract="0.63094559"
                           y3="0.64878"
                           yFract="0.14465165"
                           z3="5.5261"
                           zFract="0.24897726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93365"
                           xFract="0.63296916"
                           y3="2.88891"
                           yFract="0.64410986"
                           z3="5.67568"
                           zFract="0.24854508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19015"
                           xFract="0.2751116"
                           y3="1.33536"
                           yFract="0.29773116"
                           z3="7.60378"
                           zFract="0.34996521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46085"
                           xFract="0.2741123"
                           y3="3.5563"
                           yFract="0.79291078"
                           z3="7.73371"
                           zFract="0.34871552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80156"
                           xFract="0.78012298"
                           y3="1.33401"
                           yFract="0.29743017"
                           z3="7.64779"
                           zFract="0.34450726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07228"
                           xFract="0.7760589"
                           y3="3.58258"
                           yFract="0.79877016"
                           z3="7.90626"
                           zFract="0.34927198"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.97177"
                           xFract="0.41582743"
                           y3="-0.31178"
                           yFract="-0.06951431"
                           z3="9.78905"
                           zFract="0.45638084"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06521"
                           xFract="0.13482402"
                           y3="0.64029"
                           yFract="0.14275872"
                           z3="5.35786"
                           zFract="0.24847787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33216"
                           xFract="0.13030985"
                           y3="2.88635"
                           yFract="0.64353908"
                           z3="5.58397"
                           zFract="0.2517319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63488"
                           xFract="0.63123831"
                           y3="0.64369"
                           yFract="0.14351678"
                           z3="5.52211"
                           zFract="0.2488017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92776"
                           xFract="0.63139509"
                           y3="2.89283"
                           yFract="0.64498386"
                           z3="5.67474"
                           zFract="0.24851121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1931"
                           xFract="0.27545757"
                           y3="1.33738"
                           yFract="0.29818154"
                           z3="7.59612"
                           zFract="0.34959216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46362"
                           xFract="0.27418358"
                           y3="3.56048"
                           yFract="0.79384275"
                           z3="7.73032"
                           zFract="0.34854071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79776"
                           xFract="0.77895075"
                           y3="1.33795"
                           yFract="0.29830863"
                           z3="7.64518"
                           zFract="0.34438859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07709"
                           xFract="0.77736976"
                           y3="3.57915"
                           yFract="0.7980054"
                           z3="7.90323"
                           zFract="0.34912097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.98744"
                           xFract="0.41908235"
                           y3="-0.31381"
                           yFract="-0.06996691"
                           z3="9.78729"
                           zFract="0.45625603"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0625"
                           xFract="0.13457997"
                           y3="0.63777"
                           yFract="0.14219686"
                           z3="5.35762"
                           zFract="0.24847859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33641"
                           xFract="0.13064949"
                           y3="2.89069"
                           yFract="0.64450672"
                           z3="5.5830"
                           zFract="0.25166665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63379"
                           xFract="0.63146738"
                           y3="0.63973"
                           yFract="0.14263386"
                           z3="5.51901"
                           zFract="0.2486653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92318"
                           xFract="0.63017201"
                           y3="2.89587"
                           yFract="0.64566165"
                           z3="5.6740"
                           zFract="0.24848446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19539"
                           xFract="0.27572704"
                           y3="1.33894"
                           yFract="0.29852936"
                           z3="7.59017"
                           zFract="0.3493024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46578"
                           xFract="0.27424022"
                           y3="3.56373"
                           yFract="0.79456737"
                           z3="7.72768"
                           zFract="0.34840457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7948"
                           xFract="0.77803864"
                           y3="1.34101"
                           yFract="0.29899089"
                           z3="7.64315"
                           zFract="0.3442963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08082"
                           xFract="0.77838741"
                           y3="3.57648"
                           yFract="0.7974101"
                           z3="7.90088"
                           zFract="0.34900386"/>
                     <atom elementType="I"
                           id="a17"
                           x3="1.99961"
                           xFract="0.42161176"
                           y3="-0.3154"
                           yFract="-0.07032142"
                           z3="9.78593"
                           zFract="0.45615945"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05754"
                           xFract="0.13334896"
                           y3="0.64022"
                           yFract="0.14274312"
                           z3="5.35708"
                           zFract="0.24846335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33595"
                           xFract="0.13102924"
                           y3="2.88647"
                           yFract="0.64356584"
                           z3="5.57762"
                           zFract="0.25142136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6315"
                           xFract="0.63125567"
                           y3="0.63765"
                           yFract="0.14217011"
                           z3="5.51505"
                           zFract="0.24848867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92252"
                           xFract="0.63022101"
                           y3="2.89428"
                           yFract="0.64530715"
                           z3="5.6704"
                           zFract="0.24831928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1985"
                           xFract="0.27639826"
                           y3="1.33831"
                           yFract="0.29838889"
                           z3="7.58108"
                           zFract="0.34886589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47088"
                           xFract="0.27480749"
                           y3="3.5675"
                           yFract="0.79540793"
                           z3="7.72764"
                           zFract="0.34838168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79146"
                           xFract="0.77735072"
                           y3="1.34139"
                           yFract="0.29907561"
                           z3="7.64034"
                           zFract="0.34417282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08331"
                           xFract="0.77956072"
                           y3="3.57025"
                           yFract="0.79602107"
                           z3="7.89721"
                           zFract="0.34883404"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.01476"
                           xFract="0.42420417"
                           y3="-0.31237"
                           yFract="-0.06964585"
                           z3="9.78225"
                           zFract="0.45593716"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05086"
                           xFract="0.13169213"
                           y3="0.64351"
                           yFract="0.14347665"
                           z3="5.35636"
                           zFract="0.24844318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33534"
                           xFract="0.13154326"
                           y3="2.88078"
                           yFract="0.6422972"
                           z3="5.57038"
                           zFract="0.25109126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62842"
                           xFract="0.63097119"
                           y3="0.63485"
                           yFract="0.14154582"
                           z3="5.50972"
                           zFract="0.24825092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92164"
                           xFract="0.63028855"
                           y3="2.89214"
                           yFract="0.64483002"
                           z3="5.66556"
                           zFract="0.24809719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20269"
                           xFract="0.27730382"
                           y3="1.33745"
                           yFract="0.29819715"
                           z3="7.56883"
                           zFract="0.34827766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47775"
                           xFract="0.27557257"
                           y3="3.57257"
                           yFract="0.79653833"
                           z3="7.72758"
                           zFract="0.34835056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78696"
                           xFract="0.77642299"
                           y3="1.34191"
                           yFract="0.29919155"
                           z3="7.63656"
                           zFract="0.34400671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08667"
                           xFract="0.78114211"
                           y3="3.56186"
                           yFract="0.79415044"
                           z3="7.89228"
                           zFract="0.34860591"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.03515"
                           xFract="0.42769302"
                           y3="-0.30829"
                           yFract="-0.06873618"
                           z3="9.7773"
                           zFract="0.45563812"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05217"
                           xFract="0.13201758"
                           y3="0.64286"
                           yFract="0.14333173"
                           z3="5.3565"
                           zFract="0.24844708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33546"
                           xFract="0.13144207"
                           y3="2.8819"
                           yFract="0.64254691"
                           z3="5.5718"
                           zFract="0.251156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62903"
                           xFract="0.63102804"
                           y3="0.6354"
                           yFract="0.14166845"
                           z3="5.51077"
                           zFract="0.24829775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92181"
                           xFract="0.63027477"
                           y3="2.89256"
                           yFract="0.64492366"
                           z3="5.66651"
                           zFract="0.24814079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20187"
                           xFract="0.27712641"
                           y3="1.33762"
                           yFract="0.29823505"
                           z3="7.57124"
                           zFract="0.34839337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4764"
                           xFract="0.27542264"
                           y3="3.57157"
                           yFract="0.79631537"
                           z3="7.72759"
                           zFract="0.34835659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78784"
                           xFract="0.77660422"
                           y3="1.34181"
                           yFract="0.29916925"
                           z3="7.6373"
                           zFract="0.34403923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08601"
                           xFract="0.78083126"
                           y3="3.56351"
                           yFract="0.79451832"
                           z3="7.89325"
                           zFract="0.3486508"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.03114"
                           xFract="0.42700662"
                           y3="-0.30909"
                           yFract="-0.06891454"
                           z3="9.77827"
                           zFract="0.45569676"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04995"
                           xFract="0.1318716"
                           y3="0.64031"
                           yFract="0.14276318"
                           z3="5.35319"
                           zFract="0.24830168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3331"
                           xFract="0.13124569"
                           y3="2.87956"
                           yFract="0.64202519"
                           z3="5.57052"
                           zFract="0.25110637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62834"
                           xFract="0.63105013"
                           y3="0.6340"
                           yFract="0.14135631"
                           z3="5.51015"
                           zFract="0.24827285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9223"
                           xFract="0.6305994"
                           y3="2.89049"
                           yFract="0.64446213"
                           z3="5.6651"
                           zFract="0.24807635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20308"
                           xFract="0.27764022"
                           y3="1.3351"
                           yFract="0.29767319"
                           z3="7.57015"
                           zFract="0.34834269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47509"
                           xFract="0.27537374"
                           y3="3.56973"
                           yFract="0.79590513"
                           z3="7.72491"
                           zFract="0.34823709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78866"
                           xFract="0.77741691"
                           y3="1.33592"
                           yFract="0.29785602"
                           z3="7.63595"
                           zFract="0.34398305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08908"
                           xFract="0.78162692"
                           y3="3.56169"
                           yFract="0.79411253"
                           z3="7.88835"
                           zFract="0.34841394"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.04269"
                           xFract="0.42845214"
                           y3="-0.3020"
                           yFract="-0.06733376"
                           z3="9.77546"
                           zFract="0.4555191"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04668"
                           xFract="0.13165367"
                           y3="0.63658"
                           yFract="0.14193154"
                           z3="5.34831"
                           zFract="0.24808726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32963"
                           xFract="0.13095579"
                           y3="2.87613"
                           yFract="0.64126043"
                           z3="5.56863"
                           zFract="0.25103299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62734"
                           xFract="0.6310867"
                           y3="0.63193"
                           yFract="0.14089478"
                           z3="5.50925"
                           zFract="0.24823676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92303"
                           xFract="0.63107816"
                           y3="2.88745"
                           yFract="0.64378434"
                           z3="5.66303"
                           zFract="0.24798172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20486"
                           xFract="0.27839638"
                           y3="1.33139"
                           yFract="0.29684602"
                           z3="7.56854"
                           zFract="0.34826784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47316"
                           xFract="0.27530159"
                           y3="3.56702"
                           yFract="0.79530091"
                           z3="7.72096"
                           zFract="0.34806094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78985"
                           xFract="0.77860655"
                           y3="1.32728"
                           yFract="0.29592965"
                           z3="7.63396"
                           zFract="0.34390021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09359"
                           xFract="0.78279426"
                           y3="3.55903"
                           yFract="0.79351946"
                           z3="7.88116"
                           zFract="0.34806637"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.05965"
                           xFract="0.43057484"
                           y3="-0.29159"
                           yFract="-0.06501275"
                           z3="9.77132"
                           zFract="0.45525758"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04751"
                           xFract="0.13218286"
                           y3="0.63326"
                           yFract="0.14119132"
                           z3="5.34723"
                           zFract="0.24803949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32944"
                           xFract="0.13119671"
                           y3="2.87363"
                           yFract="0.64070304"
                           z3="5.56725"
                           zFract="0.25097265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62611"
                           xFract="0.63089555"
                           y3="0.63151"
                           yFract="0.14080114"
                           z3="5.50798"
                           zFract="0.24818113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92141"
                           xFract="0.63096599"
                           y3="2.88564"
                           yFract="0.64338078"
                           z3="5.6637"
                           zFract="0.24802101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20465"
                           xFract="0.27866676"
                           y3="1.32859"
                           yFract="0.29622173"
                           z3="7.56846"
                           zFract="0.34826935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47552"
                           xFract="0.27626651"
                           y3="3.56244"
                           yFract="0.79427975"
                           z3="7.71909"
                           zFract="0.34797361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79194"
                           xFract="0.77926605"
                           y3="1.32498"
                           yFract="0.29541685"
                           z3="7.63296"
                           zFract="0.34385087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0924"
                           xFract="0.78288961"
                           y3="3.5561"
                           yFract="0.79286619"
                           z3="7.87885"
                           zFract="0.34796578"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.06888"
                           xFract="0.43163625"
                           y3="-0.28508"
                           yFract="-0.06356129"
                           z3="9.76885"
                           zFract="0.45510361"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04864"
                           xFract="0.13289999"
                           y3="0.62877"
                           yFract="0.14019023"
                           z3="5.34576"
                           zFract="0.24797442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32918"
                           xFract="0.13152072"
                           y3="2.87026"
                           yFract="0.63995166"
                           z3="5.56538"
                           zFract="0.25089086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62444"
                           xFract="0.6306371"
                           y3="0.63093"
                           yFract="0.14067182"
                           z3="5.50627"
                           zFract="0.24810629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91922"
                           xFract="0.6308147"
                           y3="2.88319"
                           yFract="0.64283453"
                           z3="5.66461"
                           zFract="0.24807433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20437"
                           xFract="0.27903244"
                           y3="1.32481"
                           yFract="0.29537894"
                           z3="7.56835"
                           zFract="0.34827129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47871"
                           xFract="0.2775696"
                           y3="3.55626"
                           yFract="0.79290186"
                           z3="7.71658"
                           zFract="0.34785638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79476"
                           xFract="0.78015553"
                           y3="1.32188"
                           yFract="0.29472567"
                           z3="7.63161"
                           zFract="0.34378426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09081"
                           xFract="0.78302202"
                           y3="3.55214"
                           yFract="0.79198327"
                           z3="7.87573"
                           zFract="0.34782987"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.08133"
                           xFract="0.43306696"
                           y3="-0.27629"
                           yFract="-0.06160147"
                           z3="9.76552"
                           zFract="0.454896"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04935"
                           xFract="0.1330939"
                           y3="0.62826"
                           yFract="0.14007652"
                           z3="5.34763"
                           zFract="0.24806139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3292"
                           xFract="0.13155902"
                           y3="2.86995"
                           yFract="0.63988254"
                           z3="5.56577"
                           zFract="0.25090971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62542"
                           xFract="0.63098316"
                           y3="0.62952"
                           yFract="0.14035745"
                           z3="5.50599"
                           zFract="0.24809261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91943"
                           xFract="0.63104966"
                           y3="2.88144"
                           yFract="0.64244435"
                           z3="5.66419"
                           zFract="0.24805684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20417"
                           xFract="0.27899711"
                           y3="1.32478"
                           yFract="0.29537225"
                           z3="7.56726"
                           zFract="0.34822052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48053"
                           xFract="0.27827574"
                           y3="3.55307"
                           yFract="0.79219062"
                           z3="7.71755"
                           zFract="0.34790219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79566"
                           xFract="0.78050945"
                           y3="1.32026"
                           yFract="0.29436448"
                           z3="7.63091"
                           zFract="0.34375137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0911"
                           xFract="0.78329466"
                           y3="3.55019"
                           yFract="0.7915485"
                           z3="7.87629"
                           zFract="0.3478587"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.08308"
                           xFract="0.43317761"
                           y3="-0.27424"
                           yFract="-0.06114441"
                           z3="9.76739"
                           zFract="0.4549757"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05071"
                           xFract="0.13346678"
                           y3="0.62727"
                           yFract="0.13985579"
                           z3="5.35118"
                           zFract="0.2482265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32922"
                           xFract="0.13162952"
                           y3="2.86935"
                           yFract="0.63974877"
                           z3="5.56652"
                           zFract="0.25094601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62729"
                           xFract="0.63164234"
                           y3="0.62684"
                           yFract="0.13975992"
                           z3="5.50545"
                           zFract="0.24806623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91983"
                           xFract="0.63149794"
                           y3="2.8781"
                           yFract="0.64169966"
                           z3="5.66339"
                           zFract="0.24802355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20379"
                           xFract="0.2789292"
                           y3="1.32473"
                           yFract="0.29536111"
                           z3="7.56519"
                           zFract="0.3481241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48399"
                           xFract="0.27961881"
                           y3="3.5470"
                           yFract="0.79083726"
                           z3="7.7194"
                           zFract="0.34798957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79737"
                           xFract="0.78118322"
                           y3="1.31717"
                           yFract="0.29367553"
                           z3="7.62959"
                           zFract="0.34368936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09165"
                           xFract="0.78381303"
                           y3="3.54648"
                           yFract="0.79072132"
                           z3="7.87734"
                           zFract="0.34791281"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.08641"
                           xFract="0.43339048"
                           y3="-0.27036"
                           yFract="-0.06027932"
                           z3="9.77095"
                           zFract="0.45512746"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05218"
                           xFract="0.13389313"
                           y3="0.62599"
                           yFract="0.1395704"
                           z3="5.35166"
                           zFract="0.24824703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33011"
                           xFract="0.13181714"
                           y3="2.86921"
                           yFract="0.63971755"
                           z3="5.56672"
                           zFract="0.25095311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62796"
                           xFract="0.63194179"
                           y3="0.62531"
                           yFract="0.13941879"
                           z3="5.5054"
                           zFract="0.2480645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92047"
                           xFract="0.63172607"
                           y3="2.87716"
                           yFract="0.64149008"
                           z3="5.66299"
                           zFract="0.24800441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20463"
                           xFract="0.27929595"
                           y3="1.32289"
                           yFract="0.29495086"
                           z3="7.56529"
                           zFract="0.34812947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48579"
                           xFract="0.28020336"
                           y3="3.54487"
                           yFract="0.79036235"
                           z3="7.72154"
                           zFract="0.34808884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79757"
                           xFract="0.78157284"
                           y3="1.31401"
                           yFract="0.29297098"
                           z3="7.62979"
                           zFract="0.34370349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0920"
                           xFract="0.78397177"
                           y3="3.54566"
                           yFract="0.79053849"
                           z3="7.87881"
                           zFract="0.34798248"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.08728"
                           xFract="0.43335765"
                           y3="-0.26855"
                           yFract="-0.05987577"
                           z3="9.77235"
                           zFract="0.45518794"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05605"
                           xFract="0.13501337"
                           y3="0.62264"
                           yFract="0.13882349"
                           z3="5.35291"
                           zFract="0.24830039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33244"
                           xFract="0.13230868"
                           y3="2.86884"
                           yFract="0.63963506"
                           z3="5.56725"
                           zFract="0.25097199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62972"
                           xFract="0.63272852"
                           y3="0.62129"
                           yFract="0.13852249"
                           z3="5.50525"
                           zFract="0.24805906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92215"
                           xFract="0.63232518"
                           y3="2.87469"
                           yFract="0.64093937"
                           z3="5.66193"
                           zFract="0.24795371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20683"
                           xFract="0.28025326"
                           y3="1.3181"
                           yFract="0.29388288"
                           z3="7.56555"
                           zFract="0.34814338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49052"
                           xFract="0.28173643"
                           y3="3.5393"
                           yFract="0.78912047"
                           z3="7.72715"
                           zFract="0.348349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7981"
                           xFract="0.78259601"
                           y3="1.30572"
                           yFract="0.29112265"
                           z3="7.63032"
                           zFract="0.34374079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0929"
                           xFract="0.78438566"
                           y3="3.5435"
                           yFract="0.7900569"
                           z3="7.88265"
                           zFract="0.34816455"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.08955"
                           xFract="0.43327007"
                           y3="-0.26381"
                           yFract="-0.05881894"
                           z3="9.77603"
                           zFract="0.45534698"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05796"
                           xFract="0.1355881"
                           y3="0.62079"
                           yFract="0.13841101"
                           z3="5.35194"
                           zFract="0.24825223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33473"
                           xFract="0.13292911"
                           y3="2.86724"
                           yFract="0.63927832"
                           z3="5.56936"
                           zFract="0.25106754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63073"
                           xFract="0.6330193"
                           y3="0.62043"
                           yFract="0.13833075"
                           z3="5.50563"
                           zFract="0.2480755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92388"
                           xFract="0.63288066"
                           y3="2.8727"
                           yFract="0.64049568"
                           z3="5.66446"
                           zFract="0.24807133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20846"
                           xFract="0.28084049"
                           y3="1.31565"
                           yFract="0.29333663"
                           z3="7.56649"
                           zFract="0.34818709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49143"
                           xFract="0.28220001"
                           y3="3.53671"
                           yFract="0.788543"
                           z3="7.7295"
                           zFract="0.3484615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79959"
                           xFract="0.78332166"
                           y3="1.30178"
                           yFract="0.29024419"
                           z3="7.63065"
                           zFract="0.34375863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09455"
                           xFract="0.78505894"
                           y3="3.54031"
                           yFract="0.78934566"
                           z3="7.88407"
                           zFract="0.34823207"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.09003"
                           xFract="0.4331363"
                           y3="-0.26177"
                           yFract="-0.0583641"
                           z3="9.77776"
                           zFract="0.45542376"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05997"
                           xFract="0.13619437"
                           y3="0.61883"
                           yFract="0.13797401"
                           z3="5.35092"
                           zFract="0.24820162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33715"
                           xFract="0.13358577"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.57158"
                           zFract="0.25116807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6318"
                           xFract="0.63332723"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.50603"
                           zFract="0.24809279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92571"
                           xFract="0.63346768"
                           y3="2.8706"
                           yFract="0.64002747"
                           z3="5.66713"
                           zFract="0.24819544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21018"
                           xFract="0.28146178"
                           y3="1.31305"
                           yFract="0.29275694"
                           z3="7.56747"
                           zFract="0.34823267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49238"
                           xFract="0.28268798"
                           y3="3.53397"
                           yFract="0.7879321"
                           z3="7.73198"
                           zFract="0.34858027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80117"
                           xFract="0.78409025"
                           y3="1.29761"
                           yFract="0.28931444"
                           z3="7.6310"
                           zFract="0.34377754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0963"
                           xFract="0.78577043"
                           y3="3.53695"
                           yFract="0.78859651"
                           z3="7.88558"
                           zFract="0.34830382"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.09054"
                           xFract="0.43299501"
                           y3="-0.25961"
                           yFract="-0.05788251"
                           z3="9.7796"
                           zFract="0.45550543"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05962"
                           xFract="0.13614003"
                           y3="0.61871"
                           yFract="0.13794726"
                           z3="5.35122"
                           zFract="0.24821697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33714"
                           xFract="0.13368379"
                           y3="2.86464"
                           yFract="0.63869863"
                           z3="5.57189"
                           zFract="0.25118422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63266"
                           xFract="0.63353902"
                           y3="0.61911"
                           yFract="0.13803644"
                           z3="5.50646"
                           zFract="0.24811127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92726"
                           xFract="0.63377511"
                           y3="2.87053"
                           yFract="0.64001186"
                           z3="5.66834"
                           zFract="0.24824814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21038"
                           xFract="0.28158707"
                           y3="1.31227"
                           yFract="0.29258303"
                           z3="7.56822"
                           zFract="0.34826876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49209"
                           xFract="0.28262192"
                           y3="3.53406"
                           yFract="0.78795216"
                           z3="7.7309"
                           zFract="0.34853003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80325"
                           xFract="0.78437021"
                           y3="1.29871"
                           yFract="0.2895597"
                           z3="7.6317"
                           zFract="0.3438027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09648"
                           xFract="0.78605734"
                           y3="3.53468"
                           yFract="0.7880904"
                           z3="7.88538"
                           zFract="0.34829767"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.09017"
                           xFract="0.43306675"
                           y3="-0.2609"
                           yFract="-0.05817013"
                           z3="9.77931"
                           zFract="0.45549498"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05947"
                           xFract="0.1361177"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.35135"
                           zFract="0.24822363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33714"
                           xFract="0.13372711"
                           y3="2.86425"
                           yFract="0.63861168"
                           z3="5.57202"
                           zFract="0.251191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63303"
                           xFract="0.63362944"
                           y3="0.61894"
                           yFract="0.13799854"
                           z3="5.50665"
                           zFract="0.24811944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92793"
                           xFract="0.63390798"
                           y3="2.8705"
                           yFract="0.64000517"
                           z3="5.66887"
                           zFract="0.24827125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21047"
                           xFract="0.28164223"
                           y3="1.31193"
                           yFract="0.29250722"
                           z3="7.56854"
                           zFract="0.34828416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49196"
                           xFract="0.28259234"
                           y3="3.5341"
                           yFract="0.78796108"
                           z3="7.73043"
                           zFract="0.34850818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80416"
                           xFract="0.78449171"
                           y3="1.2992"
                           yFract="0.28966895"
                           z3="7.6320"
                           zFract="0.34381341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09655"
                           xFract="0.78618083"
                           y3="3.53369"
                           yFract="0.78786967"
                           z3="7.88529"
                           zFract="0.34829487"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.0900"
                           xFract="0.43309607"
                           y3="-0.26146"
                           yFract="-0.05829498"
                           z3="9.77919"
                           zFract="0.45549075"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05977"
                           xFract="0.13624233"
                           y3="0.61805"
                           yFract="0.1378001"
                           z3="5.3512"
                           zFract="0.2482167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33815"
                           xFract="0.13405675"
                           y3="2.86304"
                           yFract="0.63834189"
                           z3="5.5717"
                           zFract="0.25117502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63378"
                           xFract="0.63379331"
                           y3="0.61877"
                           yFract="0.13796063"
                           z3="5.50767"
                           zFract="0.24816565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92868"
                           xFract="0.63401743"
                           y3="2.87082"
                           yFract="0.64007652"
                           z3="5.66852"
                           zFract="0.24825205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21212"
                           xFract="0.28212448"
                           y3="1.31046"
                           yFract="0.29217947"
                           z3="7.56934"
                           zFract="0.34831957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49187"
                           xFract="0.28258161"
                           y3="3.53404"
                           yFract="0.7879477"
                           z3="7.72955"
                           zFract="0.34846705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80472"
                           xFract="0.78457332"
                           y3="1.29944"
                           yFract="0.28972246"
                           z3="7.63297"
                           zFract="0.34385712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09699"
                           xFract="0.78631587"
                           y3="3.53324"
                           yFract="0.78776934"
                           z3="7.8857"
                           zFract="0.34831369"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.0895"
                           xFract="0.43322153"
                           y3="-0.26346"
                           yFract="-0.0587409"
                           z3="9.77835"
                           zFract="0.45545593"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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="Cu16I">
                     <atomArray count="16 1" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</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">-22.39828037</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-22.38208173</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-22.39288083</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9424</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6888721E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05977"
                        xFract="0.13624233"
                        y3="0.61805"
                        yFract="0.1378001"
                        z3="5.3512"
                        zFract="0.2482167"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33815"
                        xFract="0.13405675"
                        y3="2.86304"
                        yFract="0.63834189"
                        z3="5.5717"
                        zFract="0.25117502"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63378"
                        xFract="0.63379331"
                        y3="0.61877"
                        yFract="0.13796063"
                        z3="5.50767"
                        zFract="0.24816565"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92868"
                        xFract="0.63401743"
                        y3="2.87082"
                        yFract="0.64007652"
                        z3="5.66852"
                        zFract="0.24825205"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21212"
                        xFract="0.28212448"
                        y3="1.31046"
                        yFract="0.29217947"
                        z3="7.56934"
                        zFract="0.34831957"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49187"
                        xFract="0.28258161"
                        y3="3.53404"
                        yFract="0.7879477"
                        z3="7.72955"
                        zFract="0.34846705"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80472"
                        xFract="0.78457332"
                        y3="1.29944"
                        yFract="0.28972246"
                        z3="7.63297"
                        zFract="0.34385712"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09699"
                        xFract="0.78631587"
                        y3="3.53324"
                        yFract="0.78776934"
                        z3="7.8857"
                        zFract="0.34831369"/>
                  <atom elementType="I"
                        id="a17"
                        x3="2.0895"
                        xFract="0.43322153"
                        y3="-0.26346"
                        yFract="-0.0587409"
                        z3="9.77835"
                        zFract="0.45545593"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 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="Cu16I">
                  <atomArray count="16 1" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
