<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-12-10T22:25:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.810631"
                        yFract="0.5000"
                        z3="1.810631"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.810631"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.810631"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.810631"
                        xFract="0.5000"
                        y3="1.810631"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
               </bondArray>
               <formula concise="Cu4">
                  <atomArray count="4" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.184</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">500.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">44.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</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">9 9 9</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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="365">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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="9855">-5.5586 -1.1414 -1.1291 -1.1027 -0.7133 -0.6806 -0.6200 0.6393 0.6698 0.7508 1.4809 1.5556 1.9443 2.0474 2.0567 2.1166 2.1893 2.2184 2.2264 2.2280 2.2400 5.2654 5.2870 5.4762 10.6338 10.7451 10.8486 -5.4093 -1.1403 -1.0669 -1.0379 -0.6944 -0.6210 -0.5799 0.5971 0.7041 0.7838 1.4445 1.5663 1.7963 1.8813 2.0028 2.0097 2.1200 2.1367 2.1619 2.2394 2.2517 4.4037 5.6646 5.8249 10.6988 10.8049 11.9993 -4.9676 -1.2037 -0.8885 -0.8598 -0.6045 -0.4789 -0.4579 0.4754 0.8054 0.8815 1.3089 1.3639 1.4142 1.6157 1.8606 1.8730 1.9697 2.0013 2.0493 2.2423 2.2585 2.8855 6.5687 6.6941 10.8985 10.9920 14.2262 -4.2547 -1.5279 -0.6559 -0.6270 -0.4370 -0.2696 -0.2523 0.2880 0.8406 0.8667 0.9707 1.0379 1.2048 1.6581 1.6738 1.6769 1.6943 1.7622 1.7815 1.9661 2.2431 2.2605 7.7703 7.8683 11.2419 11.3261 12.4451 -3.3236 -2.3111 -0.4779 -0.4475 -0.2113 -0.0160 0.0363 0.0818 0.3876 0.4129 1.0752 1.1128 1.1792 1.2528 1.4700 1.5065 1.5498 1.5853 1.7796 1.8738 2.2435 2.2611 9.1701 9.2473 10.7260 10.7833 11.8064 -5.4090 -1.1308 -1.0653 -1.0524 -0.6740 -0.6289 -0.5842 0.6292 0.6705 0.7803 1.4479 1.5476 1.7469 1.9761 2.0078 2.0314 2.0914 2.1347 2.1769 2.2038 2.2388 4.4700 5.6459 5.7607 10.6777 10.9016 11.9119 -5.2609 -1.0746 -1.0524 -0.9898 -0.6550 -0.5744 -0.5446 0.5898 0.7017 0.8075 1.4237 1.5472 1.6261 1.8003 1.9037 1.9647 2.0096 2.1107 2.1397 2.1698 2.2181 4.7581 4.8414 6.0917 10.7444 11.9782 12.1024 -4.8228 -1.1222 -0.8718 -0.8167 -0.5711 -0.4420 -0.4249 0.4722 0.7926 0.8838 1.2555 1.2852 1.3758 1.6000 1.6320 1.8369 1.8767 1.9927 2.0268 2.1672 2.2055 3.3211 5.6393 6.9222 10.9390 12.2470 12.4543 -4.1165 -1.4319 -0.6252 -0.5850 -0.4133 -0.2435 -0.2355 0.2917 0.7388 0.8171 0.9547 1.0311 1.2258 1.2536 1.6470 1.6849 1.7112 1.7771 1.8823 2.1440 2.1963 2.3454 6.6755 8.0675 10.6272 11.4152 12.6746 -3.1960 -2.1984 -0.4318 -0.3979 -0.1975 -0.0129 0.0260 0.0908 0.3341 0.3979 0.9451 0.9493 1.2166 1.3076 1.4967 1.5243 1.5632 1.6117 1.8160 1.9552 2.1842 2.2126 7.8577 9.1803 9.4275 10.9503 11.9835 -3.1958 -2.1986 -0.4316 -0.3979 -0.1976 -0.0121 0.0262 0.0904 0.3335 0.3971 0.9428 0.9504 1.2191 1.3068 1.4974 1.5264 1.5616 1.6109 1.8170 1.9543 2.1843 2.2125 7.8581 9.1795 9.4284 10.9493 11.9840 -4.1164 -1.4321 -0.6249 -0.5846 -0.4139 -0.2425 -0.2356 0.2900 0.7374 0.8158 0.9505 1.0372 1.2236 1.2562 1.6451 1.6874 1.7141 1.7754 1.8823 2.1431 2.1974 2.3442 6.6757 8.0683 10.6261 11.4154 12.6738 -4.8227 -1.1222 -0.8716 -0.8162 -0.5718 -0.4405 -0.4258 0.4696 0.7931 0.8827 1.2540 1.2882 1.3762 1.5986 1.6323 1.8396 1.8772 1.9903 2.0275 2.1659 2.2072 3.3207 5.6393 6.9229 10.9390 12.2499 12.4495 -5.2609 -1.0748 -1.0521 -0.9896 -0.6556 -0.5733 -0.5451 0.5863 0.7039 0.8076 1.4236 1.5473 1.6263 1.8002 1.9033 1.9672 2.0103 2.1115 2.1365 2.1676 2.2207 4.7559 4.8435 6.0922 10.7445 11.9758 12.1056 -4.9664 -1.1905 -0.8973 -0.8748 -0.5598 -0.4762 -0.4739 0.4960 0.7505 0.8876 1.2848 1.3479 1.4603 1.5569 1.8835 1.9205 1.9689 2.0170 2.0545 2.1958 2.2355 2.9693 6.5657 6.5965 10.8001 11.0816 14.2408 -4.8219 -1.1116 -0.8668 -0.8392 -0.5411 -0.4524 -0.4215 0.4846 0.7535 0.8890 1.2040 1.3313 1.3962 1.5572 1.5912 1.8497 1.9720 1.9940 2.0352 2.1382 2.1877 3.3576 5.6119 6.8853 10.8647 12.3187 12.4618 -4.3951 -0.9000 -0.8891 -0.6805 -0.4749 -0.3529 -0.3063 0.4192 0.7643 0.8868 0.9692 1.1344 1.1620 1.3083 1.6167 1.7568 1.8506 1.9088 1.9574 2.0627 2.1097 4.0724 4.1214 7.6289 10.3414 11.2472 14.7185 -3.7103 -1.1647 -0.5968 -0.4615 -0.3530 -0.1882 -0.1510 0.2798 0.5317 0.6854 0.8191 0.8986 1.0666 1.2474 1.5768 1.6628 1.7415 1.7746 1.8068 2.0307 2.0765 2.9310 4.9935 8.6826 8.7021 11.6180 13.1826 -2.8251 -1.8785 -0.3364 -0.2663 -0.1877 -0.0257 0.0441 0.1015 0.2094 0.3826 0.7147 0.8103 1.2233 1.3032 1.4636 1.4980 1.5309 1.5737 1.9742 2.0237 2.0748 2.3166 6.0239 7.2394 10.0076 11.4894 12.2889 -2.8247 -1.8790 -0.3355 -0.2666 -0.1875 -0.0268 0.0458 0.1019 0.2084 0.3805 0.7176 0.8059 1.2305 1.2999 1.4625 1.5004 1.5288 1.5729 1.9758 2.0229 2.0759 2.3155 6.0246 7.2383 10.0095 11.4868 12.2903 -3.7100 -1.1651 -0.5964 -0.4602 -0.3544 -0.1890 -0.1486 0.2770 0.5307 0.6827 0.8200 0.8933 1.0757 1.2473 1.5768 1.6634 1.7385 1.7759 1.8077 2.0305 2.0779 2.9302 4.9940 8.6817 8.7031 11.6183 13.1798 -4.3950 -0.8998 -0.8892 -0.6794 -0.4762 -0.3517 -0.3062 0.4155 0.7638 0.8848 0.9658 1.1389 1.1646 1.3087 1.6155 1.7614 1.8498 1.9093 1.9524 2.0627 2.1126 4.0705 4.1231 7.6301 10.3399 11.2474 14.7161 -4.8218 -1.1115 -0.8667 -0.8387 -0.5421 -0.4506 -0.4223 0.4818 0.7544 0.8877 1.2045 1.3318 1.3955 1.5591 1.5910 1.8517 1.9722 1.9952 2.0326 2.1358 2.1901 3.3575 5.6118 6.8860 10.8647 12.3298 12.4486 -4.2520 -1.5116 -0.6795 -0.6236 -0.3875 -0.2787 -0.2443 0.2982 0.7037 0.9102 0.9752 1.0648 1.1525 1.5158 1.5666 1.7402 1.7710 1.8753 1.9238 1.9904 2.2016 2.2295 7.7260 7.7770 10.8968 11.4106 12.4526 -4.1142 -1.4172 -0.6260 -0.6004 -0.3671 -0.2744 -0.2091 0.2987 0.6697 0.8210 0.9319 1.0015 1.2059 1.2890 1.5431 1.7283 1.7828 1.8700 1.9025 2.1358 2.1741 2.3359 6.6595 7.9843 10.5823 11.1681 12.8163 -3.7089 -1.1545 -0.5847 -0.4808 -0.3244 -0.2210 -0.1246 0.2844 0.5291 0.6584 0.7570 0.9104 1.0860 1.2445 1.5548 1.7196 1.7418 1.7942 1.8554 2.0006 2.0493 2.9301 4.9908 8.6512 8.6856 11.4346 13.4742 -3.0659 -0.8402 -0.7389 -0.3236 -0.2478 -0.0967 -0.0106 0.2256 0.3525 0.4803 0.5620 0.8376 1.1011 1.1914 1.4648 1.5698 1.6115 1.7127 1.8637 1.9431 2.0156 3.5571 3.7248 6.9852 9.6504 11.9803 13.8481 -2.2533 -1.4142 -0.4462 -0.2943 -0.0729 0.0300 0.1088 0.1228 0.1987 0.3465 0.5467 0.7166 1.1762 1.2384 1.3669 1.3984 1.4514 1.5399 1.8208 1.8966 2.3124 2.7879 4.5057 5.5972 10.8974 12.3144 12.7852 -2.2526 -1.4155 -0.4446 -0.2953 -0.0720 0.0287 0.1098 0.1230 0.1987 0.3433 0.5523 0.7099 1.1788 1.2442 1.3667 1.3971 1.4485 1.5380 1.8219 1.8967 2.3138 2.7866 4.5071 5.5958 10.9005 12.3079 12.7889 -3.0655 -0.8448 -0.7343 -0.3222 -0.2497 -0.0968 -0.0081 0.2225 0.3509 0.4800 0.5633 0.8307 1.1096 1.1928 1.4665 1.5678 1.6108 1.7072 1.8672 1.9431 2.0179 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81063"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.49999972"/>
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                           id="a4"
                           x3="1.81063"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0025"
                           xFract="0.00069037"
                           y3="3.61008"
                           yFract="0.99691213"
                           z3="3.61696"
                           zFract="0.99881202"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00123"
                           xFract="0.00033966"
                           y3="1.81366"
                           yFract="0.50083645"
                           z3="1.80846"
                           zFract="0.49940049"/>
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                           id="a3"
                           x3="1.81036"
                           xFract="0.49992516"
                           y3="0.00063"
                           yFract="0.00017397"
                           z3="1.81038"
                           zFract="0.49993069"/>
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                           id="a4"
                           x3="1.81182"
                           xFract="0.50032834"
                           y3="1.79192"
                           yFract="0.49483302"
                           z3="0.01375"
                           zFract="0.00379702"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00498"
                           xFract="0.00137521"
                           y3="3.59891"
                           yFract="0.99382757"
                           z3="3.61268"
                           zFract="0.99763011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00245"
                           xFract="0.00067656"
                           y3="1.81661"
                           yFract="0.50165108"
                           z3="1.80636"
                           zFract="0.49882058"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81012"
                           xFract="0.49985889"
                           y3="0.00117"
                           yFract="0.00032309"
                           z3="1.81018"
                           zFract="0.49987546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81301"
                           xFract="0.50065695"
                           y3="1.77332"
                           yFract="0.48969669"
                           z3="0.02737"
                           zFract="0.00755814"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00743"
                           xFract="0.00205177"
                           y3="3.58781"
                           yFract="0.99076234"
                           z3="3.60845"
                           zFract="0.99646201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00366"
                           xFract="0.0010107"
                           y3="1.81942"
                           yFract="0.50242705"
                           z3="1.80438"
                           zFract="0.49827381"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80992"
                           xFract="0.49980366"
                           y3="0.00155"
                           yFract="0.00042803"
                           z3="1.81007"
                           zFract="0.49984508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81421"
                           xFract="0.50098833"
                           y3="1.75495"
                           yFract="0.48462387"
                           z3="0.04073"
                           zFract="0.01124746"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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               </molecule>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00983"
                           xFract="0.00271452"
                           y3="3.57677"
                           yFract="0.98771368"
                           z3="3.60428"
                           zFract="0.99531047"/>
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                           id="a2"
                           x3="0.00485"
                           xFract="0.00133931"
                           y3="1.82202"
                           yFract="0.50314504"
                           z3="1.80259"
                           zFract="0.4977795"/>
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                           id="a3"
                           x3="1.80978"
                           xFract="0.499765"
                           y3="0.00169"
                           yFract="0.00046669"
                           z3="1.81011"
                           zFract="0.49985613"/>
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                           id="a4"
                           x3="1.81544"
                           xFract="0.50132799"
                           y3="1.73693"
                           yFract="0.4796477"
                           z3="0.05371"
                           zFract="0.01483185"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.01216"
                           xFract="0.00335795"
                           y3="3.56582"
                           yFract="0.98468987"
                           z3="3.60021"
                           zFract="0.99418656"/>
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                           id="a2"
                           x3="0.0060"
                           xFract="0.00165688"
                           y3="1.82433"
                           yFract="0.50378294"
                           z3="1.80103"
                           zFract="0.49734871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80972"
                           xFract="0.49974843"
                           y3="0.00151"
                           yFract="0.00041698"
                           z3="1.81033"
                           zFract="0.49991688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81669"
                           xFract="0.50167317"
                           y3="1.71934"
                           yFract="0.47479028"
                           z3="0.06618"
                           zFract="0.0182754"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01441"
                           xFract="0.00397928"
                           y3="3.55498"
                           yFract="0.98169644"
                           z3="3.59627"
                           zFract="0.99309854"/>
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                           id="a2"
                           x3="0.00714"
                           xFract="0.00197169"
                           y3="1.82629"
                           yFract="0.50432418"
                           z3="1.79976"
                           zFract="0.49699801"/>
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                           id="a3"
                           x3="1.80975"
                           xFract="0.49975671"
                           y3="0.00095"
                           yFract="0.00026234"
                           z3="1.8108"
                           zFract="0.50004667"/>
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                           id="a4"
                           x3="1.81796"
                           xFract="0.50202388"
                           y3="1.70229"
                           yFract="0.47008198"
                           z3="0.07803"
                           zFract="0.02154774"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01657"
                           xFract="0.00457575"
                           y3="3.54426"
                           yFract="0.97873614"
                           z3="3.59246"
                           zFract="0.99204642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00824"
                           xFract="0.00227545"
                           y3="1.82785"
                           yFract="0.50475497"
                           z3="1.79882"
                           zFract="0.49673843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80989"
                           xFract="0.49979538"
                           y3="3.62119"
                           yFract="0.99998012"
                           z3="1.81154"
                           zFract="0.50025102"/>
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                           id="a4"
                           x3="1.81928"
                           xFract="0.50238839"
                           y3="1.68584"
                           yFract="0.46553936"
                           z3="0.08918"
                           zFract="0.02462677"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.01862"
                           xFract="0.00514185"
                           y3="3.53364"
                           yFract="0.97580346"
                           z3="3.58883"
                           zFract="0.99104401"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0093"
                           xFract="0.00256817"
                           y3="1.82892"
                           yFract="0.50505045"
                           z3="1.79825"
                           zFract="0.49658103"/>
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                           id="a3"
                           x3="1.81017"
                           xFract="0.4998727"
                           y3="3.61962"
                           yFract="0.99954657"
                           z3="1.8126"
                           zFract="0.50054373"/>
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                           id="a4"
                           x3="1.82064"
                           xFract="0.50276395"
                           y3="1.67007"
                           yFract="0.46118453"
                           z3="0.09952"
                           zFract="0.02748213"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.02058"
                           xFract="0.0056831"
                           y3="3.52314"
                           yFract="0.97290392"
                           z3="3.58539"
                           zFract="0.99009406"/>
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                           xFract="0.00285536"
                           y3="1.82945"
                           yFract="0.50519681"
                           z3="1.79808"
                           zFract="0.49653408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81058"
                           xFract="0.49998592"
                           y3="3.61745"
                           yFract="0.99894733"
                           z3="1.81403"
                           zFract="0.50093862"/>
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                           id="a4"
                           x3="1.82206"
                           xFract="0.50315608"
                           y3="1.65502"
                           yFract="0.45702852"
                           z3="0.10897"
                           zFract="0.03009172"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02243"
                           xFract="0.00619397"
                           y3="3.51274"
                           yFract="0.97003199"
                           z3="3.58216"
                           zFract="0.98920211"/>
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                           id="a2"
                           x3="0.01135"
                           xFract="0.00313427"
                           y3="1.82937"
                           yFract="0.50517472"
                           z3="1.79833"
                           zFract="0.49660312"/>
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                           id="a3"
                           x3="1.81114"
                           xFract="0.50014056"
                           y3="3.61459"
                           yFract="0.99815755"
                           z3="1.81589"
                           zFract="0.50145226"/>
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                           id="a4"
                           x3="1.82353"
                           xFract="0.50356202"
                           y3="1.64072"
                           yFract="0.45307962"
                           z3="0.11747"
                           zFract="0.03243897"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02417"
                           xFract="0.00667447"
                           y3="3.50243"
                           yFract="0.96718492"
                           z3="3.57918"
                           zFract="0.98837919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01235"
                           xFract="0.00341041"
                           y3="1.82861"
                           yFract="0.50496484"
                           z3="1.79904"
                           zFract="0.49679918"/>
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                           id="a3"
                           x3="1.81187"
                           xFract="0.50034215"
                           y3="3.61094"
                           yFract="0.99714961"
                           z3="1.81822"
                           zFract="0.50209568"/>
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                           id="a4"
                           x3="1.82509"
                           xFract="0.50399281"
                           y3="1.6272"
                           yFract="0.44934611"
                           z3="0.12495"
                           zFract="0.03450455"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02581"
                           xFract="0.00712735"
                           y3="3.49218"
                           yFract="0.96435442"
                           z3="3.57649"
                           zFract="0.98763635"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01332"
                           xFract="0.00367828"
                           y3="1.82708"
                           yFract="0.50454234"
                           z3="1.80022"
                           zFract="0.49712504"/>
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                           id="a3"
                           x3="1.81277"
                           xFract="0.50059068"
                           y3="3.60643"
                           yFract="0.99590419"
                           z3="1.82107"
                           zFract="0.5028827"/>
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                           id="a4"
                           x3="1.82673"
                           xFract="0.50444569"
                           y3="1.61448"
                           yFract="0.44583352"
                           z3="0.13136"
                           zFract="0.03627465"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02734"
                           xFract="0.00754985"
                           y3="3.48196"
                           yFract="0.9615322"
                           z3="3.57411"
                           zFract="0.98697912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0143"
                           xFract="0.0039489"
                           y3="1.8247"
                           yFract="0.50388511"
                           z3="1.8019"
                           zFract="0.49758896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81386"
                           xFract="0.50089168"
                           y3="3.60095"
                           yFract="0.99439091"
                           z3="1.82448"
                           zFract="0.50382436"/>
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                           id="a4"
                           x3="1.82846"
                           xFract="0.50492342"
                           y3="1.60255"
                           yFract="0.44253909"
                           z3="0.13666"
                           zFract="0.03773822"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.02878"
                           xFract="0.00794751"
                           y3="3.47173"
                           yFract="0.95870721"
                           z3="3.57212"
                           zFract="0.98642959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01528"
                           xFract="0.00421952"
                           y3="1.82136"
                           yFract="0.50296278"
                           z3="1.80409"
                           zFract="0.49819372"/>
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                           id="a3"
                           x3="1.81515"
                           xFract="0.50124791"
                           y3="3.59441"
                           yFract="0.99258491"
                           z3="1.82849"
                           zFract="0.50493171"/>
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                           id="a4"
                           x3="1.83029"
                           xFract="0.50542877"
                           y3="1.59142"
                           yFract="0.43946558"
                           z3="0.14079"
                           zFract="0.03887871"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.03013"
                           xFract="0.0083203"
                           y3="3.46147"
                           yFract="0.95587395"
                           z3="3.57055"
                           zFract="0.98599604"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01628"
                           xFract="0.00449567"
                           y3="1.81695"
                           yFract="0.50174497"
                           z3="1.80682"
                           zFract="0.4989476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81668"
                           xFract="0.50167041"
                           y3="3.58671"
                           yFract="0.99045857"
                           z3="1.83314"
                           zFract="0.50621579"/>
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                           id="a4"
                           x3="1.83224"
                           xFract="0.50596726"
                           y3="1.58107"
                           yFract="0.43660746"
                           z3="0.14373"
                           zFract="0.03969058"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.03139"
                           xFract="0.00866825"
                           y3="3.45113"
                           yFract="0.95301859"
                           z3="3.56949"
                           zFract="0.98570333"/>
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                           x3="0.01731"
                           xFract="0.0047801"
                           y3="1.81133"
                           yFract="0.50019303"
                           z3="1.81009"
                           zFract="0.4998506"/>
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                           id="a3"
                           x3="1.81844"
                           xFract="0.50215643"
                           y3="3.57774"
                           yFract="0.98798154"
                           z3="1.83845"
                           zFract="0.50768213"/>
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                           id="a4"
                           x3="1.8343"
                           xFract="0.50653612"
                           y3="1.57149"
                           yFract="0.43396197"
                           z3="0.14543"
                           zFract="0.04016003"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.03258"
                           xFract="0.00899686"
                           y3="3.44068"
                           yFract="0.95013285"
                           z3="3.56901"
                           zFract="0.98557078"/>
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                           x3="0.01839"
                           xFract="0.00507834"
                           y3="1.80437"
                           yFract="0.49827104"
                           z3="1.81392"
                           zFract="0.50090825"/>
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                           x3="1.82047"
                           xFract="0.50271701"
                           y3="3.56739"
                           yFract="0.98512342"
                           z3="1.84445"
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                           xFract="0.50714364"
                           y3="1.56266"
                           yFract="0.4315236"
                           z3="0.14588"
                           zFract="0.0402843"/>
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                  <property dictRef="cml:molmass">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00930891"
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                           yFract="0.9472057"
                           z3="3.5692"
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                           xFract="0.00539315"
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                           yFract="0.49592656"
                           z3="1.81832"
                           zFract="0.50212329"/>
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                           y3="3.55556"
                           yFract="0.9818566"
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                           xFract="0.50778983"
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                           yFract="0.42928405"
                           z3="0.14505"
                           zFract="0.0400551"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03479"
                           xFract="0.00960715"
                           y3="3.4193"
                           yFract="0.94422884"
                           z3="3.57017"
                           zFract="0.98589111"/>
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                           id="a2"
                           x3="0.02076"
                           xFract="0.00573281"
                           y3="1.78571"
                           yFract="0.49311815"
                           z3="1.8233"
                           zFract="0.5034985"/>
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                           id="a3"
                           x3="1.82539"
                           xFract="0.50407565"
                           y3="3.54215"
                           yFract="0.97815347"
                           z3="1.85849"
                           zFract="0.51321611"/>
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                           id="a4"
                           x3="1.84134"
                           xFract="0.50848019"
                           y3="1.54713"
                           yFract="0.42723504"
                           z3="0.14292"
                           zFract="0.0394669"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03583"
                           xFract="0.00989434"
                           y3="3.40832"
                           yFract="0.94119674"
                           z3="3.57204"
                           zFract="0.9864075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0221"
                           xFract="0.00610284"
                           y3="1.77368"
                           yFract="0.4897961"
                           z3="1.82886"
                           zFract="0.50503388"/>
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                           id="a3"
                           x3="1.82831"
                           xFract="0.504882"
                           y3="3.52705"
                           yFract="0.97398366"
                           z3="1.8665"
                           zFract="0.51542805"/>
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                           id="a4"
                           x3="1.84399"
                           xFract="0.50921198"
                           y3="1.54037"
                           yFract="0.42536828"
                           z3="0.13949"
                           zFract="0.03851972"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03685"
                           xFract="0.01017601"
                           y3="3.39714"
                           yFract="0.93810942"
                           z3="3.57492"
                           zFract="0.9872028"/>
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                           id="a2"
                           x3="0.02358"
                           xFract="0.00651154"
                           y3="1.75961"
                           yFract="0.48591071"
                           z3="1.83498"
                           zFract="0.5067239"/>
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                           id="a3"
                           x3="1.83156"
                           xFract="0.50577948"
                           y3="3.51022"
                           yFract="0.9693361"
                           z3="1.87511"
                           zFract="0.51780567"/>
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                           id="a4"
                           x3="1.84679"
                           xFract="0.50998519"
                           y3="1.53424"
                           yFract="0.4236755"
                           z3="0.13478"
                           zFract="0.03721907"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03785"
                           xFract="0.01045216"
                           y3="3.38577"
                           yFract="0.93496963"
                           z3="3.57893"
                           zFract="0.98831015"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02521"
                           xFract="0.00696166"
                           y3="1.7434"
                           yFract="0.48143437"
                           z3="1.84162"
                           zFract="0.50855751"/>
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                           id="a3"
                           x3="1.83513"
                           xFract="0.50676532"
                           y3="3.49166"
                           yFract="0.96421082"
                           z3="1.88423"
                           zFract="0.52032413"/>
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                           id="a4"
                           x3="1.84973"
                           xFract="0.51079706"
                           y3="1.52872"
                           yFract="0.42215117"
                           z3="0.12885"
                           zFract="0.03558152"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.03885"
                           xFract="0.0107283"
                           y3="3.37425"
                           yFract="0.93178842"
                           z3="3.58418"
                           zFract="0.98975992"/>
                     <atom elementType="Cu"
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                           x3="0.02701"
                           xFract="0.00745873"
                           y3="1.72496"
                           yFract="0.47634223"
                           z3="1.84872"
                           zFract="0.51051816"/>
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                           id="a3"
                           x3="1.83901"
                           xFract="0.50783677"
                           y3="3.4714"
                           yFract="0.95861608"
                           z3="1.89372"
                           zFract="0.52294476"/>
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                           id="a4"
                           x3="1.8528"
                           xFract="0.51164484"
                           y3="1.52377"
                           yFract="0.42078425"
                           z3="0.12179"
                           zFract="0.03363192"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.03988"
                           xFract="0.01101274"
                           y3="3.36266"
                           yFract="0.92858788"
                           z3="3.59071"
                           zFract="0.99156316"/>
                     <atom elementType="Cu"
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                           x3="0.0290"
                           xFract="0.00800826"
                           y3="1.70434"
                           yFract="0.47064808"
                           z3="1.8562"
                           zFract="0.51258373"/>
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                           id="a3"
                           x3="1.84317"
                           xFract="0.50898554"
                           y3="3.44961"
                           yFract="0.95259885"
                           z3="1.90343"
                           zFract="0.52562615"/>
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                           id="a4"
                           x3="1.85596"
                           xFract="0.51251746"
                           y3="1.51935"
                           yFract="0.41956368"
                           z3="0.11374"
                           zFract="0.03140894"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.04094"
                           xFract="0.01130545"
                           y3="3.35111"
                           yFract="0.92539838"
                           z3="3.59853"
                           zFract="0.99372263"/>
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                           x3="0.03117"
                           xFract="0.0086075"
                           y3="1.6817"
                           yFract="0.46439611"
                           z3="1.86391"
                           zFract="0.51471283"/>
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                           id="a3"
                           x3="1.84754"
                           xFract="0.5101923"
                           y3="3.42653"
                           yFract="0.94622538"
                           z3="1.91312"
                           zFract="0.52830201"/>
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                           id="a4"
                           x3="1.85917"
                           xFract="0.51340389"
                           y3="1.51543"
                           yFract="0.41848118"
                           z3="0.10491"
                           zFract="0.02897056"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.04206"
                           xFract="0.01161474"
                           y3="3.33974"
                           yFract="0.92225859"
                           z3="3.60761"
                           zFract="0.99623004"/>
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                           x3="0.03351"
                           xFract="0.00925368"
                           y3="1.65732"
                           yFract="0.45766365"
                           z3="1.87169"
                           zFract="0.51686125"/>
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                           x3="1.85206"
                           xFract="0.51144049"
                           y3="3.40255"
                           yFract="0.93960338"
                           z3="1.92255"
                           zFract="0.53090608"/>
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                           x3="1.86237"
                           xFract="0.51428756"
                           y3="1.51194"
                           yFract="0.41751743"
                           z3="0.09556"
                           zFract="0.02638859"/>
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                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.04324"
                           xFract="0.01194059"
                           y3="3.32874"
                           yFract="0.91922098"
                           z3="3.61779"
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                           x3="0.03601"
                           xFract="0.00994405"
                           y3="1.63164"
                           yFract="0.4505722"
                           z3="1.87935"
                           zFract="0.51897653"/>
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                           xFract="0.51269695"
                           y3="3.37814"
                           yFract="0.93286263"
                           z3="1.93146"
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                           x3="1.86549"
                           xFract="0.51514914"
                           y3="1.50883"
                           yFract="0.41665861"
                           z3="0.0860"
                           zFract="0.02374863"/>
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                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04449"
                           xFract="0.01228577"
                           y3="3.31825"
                           yFract="0.9163242"
                           z3="0.00761"
                           zFract="0.00210148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03863"
                           xFract="0.01066755"
                           y3="1.60519"
                           yFract="0.44326812"
                           z3="1.88671"
                           zFract="0.52100897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86109"
                           xFract="0.51393409"
                           y3="3.35381"
                           yFract="0.92614398"
                           z3="1.93962"
                           zFract="0.5356199"/>
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                           id="a4"
                           x3="1.86846"
                           xFract="0.51596929"
                           y3="1.50602"
                           yFract="0.41588264"
                           z3="0.07656"
                           zFract="0.0211418"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0458"
                           xFract="0.01264752"
                           y3="3.30843"
                           yFract="0.91361244"
                           z3="0.01936"
                           zFract="0.0053462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04134"
                           xFract="0.01141591"
                           y3="1.57855"
                           yFract="0.43591157"
                           z3="1.89357"
                           zFract="0.52290334"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86538"
                           xFract="0.51511876"
                           y3="3.33011"
                           yFract="0.9195993"
                           z3="1.94682"
                           zFract="0.53760816"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87123"
                           xFract="0.51673422"
                           y3="1.50344"
                           yFract="0.41517018"
                           z3="0.06757"
                           zFract="0.01865924"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04718"
                           xFract="0.01302861"
                           y3="3.29938"
                           yFract="0.91111331"
                           z3="0.03149"
                           zFract="0.00869586"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0441"
                           xFract="0.01217807"
                           y3="1.55228"
                           yFract="0.42865719"
                           z3="1.8998"
                           zFract="0.52462374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86941"
                           xFract="0.51623163"
                           y3="3.3075"
                           yFract="0.91335562"
                           z3="1.95291"
                           zFract="0.53928989"/>
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                           id="a4"
                           x3="1.87374"
                           xFract="0.51742735"
                           y3="1.50099"
                           yFract="0.41449362"
                           z3="0.05931"
                           zFract="0.01637827"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04862"
                           xFract="0.01342626"
                           y3="3.29114"
                           yFract="0.90883786"
                           z3="0.04375"
                           zFract="0.01208142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04686"
                           xFract="0.01294024"
                           y3="1.52686"
                           yFract="0.42163754"
                           z3="1.90528"
                           zFract="0.52613702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8731"
                           xFract="0.51725062"
                           y3="3.28635"
                           yFract="0.90751511"
                           z3="1.95781"
                           zFract="0.54064301"/>
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                           id="a4"
                           x3="1.87596"
                           xFract="0.5180404"
                           y3="1.49858"
                           yFract="0.41382811"
                           z3="0.0520"
                           zFract="0.01435963"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0501"
                           xFract="0.01383496"
                           y3="3.28373"
                           yFract="0.90679161"
                           z3="0.0559"
                           zFract="0.01543661"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04959"
                           xFract="0.01369412"
                           y3="1.50265"
                           yFract="0.41495203"
                           z3="1.90998"
                           zFract="0.52743491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87642"
                           xFract="0.51816742"
                           y3="3.2669"
                           yFract="0.90214406"
                           z3="1.96151"
                           zFract="0.54166476"/>
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                           id="a4"
                           x3="1.87788"
                           xFract="0.5185706"
                           y3="1.49614"
                           yFract="0.41315431"
                           z3="0.04579"
                           zFract="0.01264476"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05163"
                           xFract="0.01425746"
                           y3="3.27711"
                           yFract="0.90496352"
                           z3="0.06779"
                           zFract="0.01871999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05227"
                           xFract="0.01443419"
                           y3="1.47988"
                           yFract="0.40866416"
                           z3="1.91388"
                           zFract="0.52851188"/>
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                           id="a3"
                           x3="1.87934"
                           xFract="0.51897377"
                           y3="3.24929"
                           yFract="0.89728111"
                           z3="1.96404"
                           zFract="0.54236341"/>
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                           id="a4"
                           x3="1.87951"
                           xFract="0.51902072"
                           y3="1.49358"
                           yFract="0.41244737"
                           z3="0.04075"
                           zFract="0.01125298"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05319"
                           xFract="0.01468825"
                           y3="3.2712"
                           yFract="0.90333149"
                           z3="0.07927"
                           zFract="0.02189016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05489"
                           xFract="0.0151577"
                           y3="1.45869"
                           yFract="0.40281261"
                           z3="1.91702"
                           zFract="0.52937898"/>
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                           id="a3"
                           x3="1.88189"
                           xFract="0.51967795"
                           y3="3.23353"
                           yFract="0.89292904"
                           z3="1.96549"
                           zFract="0.54276382"/>
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                           id="a4"
                           x3="1.88086"
                           xFract="0.51939352"
                           y3="1.49084"
                           yFract="0.41169073"
                           z3="0.0369"
                           zFract="0.01018982"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.05479"
                           xFract="0.01513008"
                           y3="3.26592"
                           yFract="0.90187344"
                           z3="0.09028"
                           zFract="0.02493054"/>
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                           x3="0.05744"
                           xFract="0.01586187"
                           y3="1.4391"
                           yFract="0.39740289"
                           z3="1.91945"
                           zFract="0.53005002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88406"
                           xFract="0.52027719"
                           y3="3.21956"
                           yFract="0.88907127"
                           z3="1.96593"
                           zFract="0.54288533"/>
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                           id="a4"
                           x3="1.88196"
                           xFract="0.51969728"
                           y3="1.48787"
                           yFract="0.41087057"
                           z3="0.03422"
                           zFract="0.00944974"/>
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                     <atomArray count="4" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.01557744"
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                           yFract="0.90055898"
                           z3="0.10073"
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                           xFract="0.01654672"
                           y3="1.4211"
                           yFract="0.39243225"
                           z3="1.92125"
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                           xFract="0.5207853"
                           y3="3.20729"
                           yFract="0.88568295"
                           z3="1.9655"
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                           x3="1.88283"
                           xFract="0.51993752"
                           y3="1.48462"
                           yFract="0.4099731"
                           z3="0.03265"
                           zFract="0.00901619"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05805"
                           xFract="0.01603032"
                           y3="3.25683"
                           yFract="0.89936326"
                           z3="0.11062"
                           zFract="0.03054736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06231"
                           xFract="0.01720671"
                           y3="1.4046"
                           yFract="0.38787583"
                           z3="1.9225"
                           zFract="0.53089227"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88744"
                           xFract="0.52121056"
                           y3="3.19656"
                           yFract="0.88271989"
                           z3="1.96429"
                           zFract="0.54243244"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8835"
                           xFract="0.52012254"
                           y3="1.48107"
                           yFract="0.40899278"
                           z3="0.03213"
                           zFract="0.0088726"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05972"
                           xFract="0.01649149"
                           y3="3.25283"
                           yFract="0.89825867"
                           z3="0.11991"
                           zFract="0.03311277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06463"
                           xFract="0.01784737"
                           y3="1.38951"
                           yFract="0.38370877"
                           z3="1.92327"
                           zFract="0.5311049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88872"
                           xFract="0.52156403"
                           y3="3.18725"
                           yFract="0.88014896"
                           z3="1.96242"
                           zFract="0.54191605"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88401"
                           xFract="0.52026338"
                           y3="1.47719"
                           yFract="0.40792133"
                           z3="0.03257"
                           zFract="0.0089941"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06141"
                           xFract="0.01695818"
                           y3="3.24907"
                           yFract="0.89722036"
                           z3="0.12863"
                           zFract="0.03552077"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06687"
                           xFract="0.01846594"
                           y3="1.37573"
                           yFract="0.37990347"
                           z3="1.92366"
                           zFract="0.5312126"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88976"
                           xFract="0.52185122"
                           y3="3.17918"
                           yFract="0.87792046"
                           z3="1.95999"
                           zFract="0.54124501"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88439"
                           xFract="0.52036831"
                           y3="1.47297"
                           yFract="0.40675599"
                           z3="0.03389"
                           zFract="0.00935862"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06311"
                           xFract="0.01742763"
                           y3="3.24545"
                           yFract="0.89622071"
                           z3="0.13675"
                           zFract="0.03776308"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06905"
                           xFract="0.01906794"
                           y3="1.36315"
                           yFract="0.37642954"
                           z3="1.92374"
                           zFract="0.53123469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8906"
                           xFract="0.52208319"
                           y3="3.17222"
                           yFract="0.87599848"
                           z3="1.95709"
                           zFract="0.54044419"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88465"
                           xFract="0.52044011"
                           y3="1.46841"
                           yFract="0.40549676"
                           z3="0.03601"
                           zFract="0.00994405"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06483"
                           xFract="0.0179026"
                           y3="3.24192"
                           yFract="0.89524591"
                           z3="0.14431"
                           zFract="0.03985075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07116"
                           xFract="0.01965061"
                           y3="1.35167"
                           yFract="0.37325938"
                           z3="1.92357"
                           zFract="0.53118775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89126"
                           xFract="0.52226544"
                           y3="3.16623"
                           yFract="0.87434436"
                           z3="1.9538"
                           zFract="0.53953566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88483"
                           xFract="0.52048982"
                           y3="1.46349"
                           yFract="0.40413812"
                           z3="0.03886"
                           zFract="0.01073107"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06656"
                           xFract="0.01838033"
                           y3="3.23838"
                           yFract="0.89426835"
                           z3="0.1513"
                           zFract="0.04178101"/>
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                           id="a2"
                           x3="0.0732"
                           xFract="0.02021395"
                           y3="1.34122"
                           yFract="0.37037364"
                           z3="1.92322"
                           zFract="0.53109109"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89177"
                           xFract="0.52240628"
                           y3="3.16109"
                           yFract="0.87292496"
                           z3="1.9502"
                           zFract="0.53854154"/>
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                           id="a4"
                           x3="1.88494"
                           xFract="0.52052019"
                           y3="1.45819"
                           yFract="0.40267454"
                           z3="0.04236"
                           zFract="0.01169758"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0683"
                           xFract="0.01886083"
                           y3="3.23477"
                           yFract="0.89327146"
                           z3="0.15772"
                           zFract="0.04355388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07519"
                           xFract="0.02076348"
                           y3="1.33171"
                           yFract="0.36774749"
                           z3="1.92276"
                           zFract="0.53096407"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89215"
                           xFract="0.52251121"
                           y3="3.15667"
                           yFract="0.87170439"
                           z3="1.94637"
                           zFract="0.53748389"/>
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                           id="a4"
                           x3="1.88502"
                           xFract="0.52054229"
                           y3="1.45253"
                           yFract="0.40111155"
                           z3="0.04647"
                           zFract="0.01283254"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.07006"
                           xFract="0.01934685"
                           y3="3.23103"
                           yFract="0.89223867"
                           z3="0.16357"
                           zFract="0.04516934"/>
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                           id="a2"
                           x3="0.07711"
                           xFract="0.02129368"
                           y3="1.32308"
                           yFract="0.36536434"
                           z3="1.92224"
                           zFract="0.53082047"/>
                     <atom elementType="Cu"
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                           x3="1.89243"
                           xFract="0.52258853"
                           y3="3.15288"
                           yFract="0.8706578"
                           z3="1.94236"
                           zFract="0.53637654"/>
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                           id="a4"
                           x3="1.88507"
                           xFract="0.52055609"
                           y3="1.44648"
                           yFract="0.39944086"
                           z3="0.05112"
                           zFract="0.01411663"/>
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                     <atomArray count="4" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.01983563"
                           y3="3.22709"
                           yFract="0.89115065"
                           z3="0.16884"
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                           xFract="0.02181008"
                           y3="1.31527"
                           yFract="0.36320763"
                           z3="1.92171"
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                           x3="1.89263"
                           xFract="0.52264376"
                           y3="3.14962"
                           yFract="0.86975756"
                           z3="1.93824"
                           zFract="0.53523882"/>
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                           id="a4"
                           x3="1.88511"
                           xFract="0.52056714"
                           y3="1.44004"
                           yFract="0.39766247"
                           z3="0.05627"
                           zFract="0.01553878"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07362"
                           xFract="0.02032993"
                           y3="3.2229"
                           yFract="0.8899936"
                           z3="0.17353"
                           zFract="0.04791976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0808"
                           xFract="0.02231266"
                           y3="1.30821"
                           yFract="0.36125804"
                           z3="1.92124"
                           zFract="0.53054432"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89277"
                           xFract="0.52268242"
                           y3="3.1468"
                           yFract="0.86897883"
                           z3="1.93407"
                           zFract="0.53408729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88516"
                           xFract="0.52058095"
                           y3="1.4332"
                           yFract="0.39577363"
                           z3="0.06186"
                           zFract="0.01708244"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07542"
                           xFract="0.02082699"
                           y3="3.21839"
                           yFract="0.88874818"
                           z3="0.17762"
                           zFract="0.0490492"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08257"
                           xFract="0.02280144"
                           y3="1.30188"
                           yFract="0.35951003"
                           z3="1.92087"
                           zFract="0.53044215"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89285"
                           xFract="0.52270452"
                           y3="3.14434"
                           yFract="0.8682995"
                           z3="1.92989"
                           zFract="0.53293299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88525"
                           xFract="0.5206058"
                           y3="1.42596"
                           yFract="0.39377433"
                           z3="0.06787"
                           zFract="0.01874208"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07724"
                           xFract="0.02132958"
                           y3="3.2135"
                           yFract="0.88739782"
                           z3="0.18109"
                           zFract="0.05000743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08428"
                           xFract="0.02327365"
                           y3="1.29623"
                           yFract="0.3579498"
                           z3="1.92065"
                           zFract="0.5303814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89291"
                           xFract="0.52272108"
                           y3="3.14219"
                           yFract="0.86770579"
                           z3="1.92577"
                           zFract="0.53179527"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88537"
                           xFract="0.52063894"
                           y3="1.41828"
                           yFract="0.39165352"
                           z3="0.07425"
                           zFract="0.0205039"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07908"
                           xFract="0.02183769"
                           y3="3.20818"
                           yFract="0.88592872"
                           z3="0.18392"
                           zFract="0.05078892"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08595"
                           xFract="0.02373482"
                           y3="1.29123"
                           yFract="0.35656906"
                           z3="1.92062"
                           zFract="0.53037311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89295"
                           xFract="0.52273213"
                           y3="3.14026"
                           yFract="0.86717283"
                           z3="1.92174"
                           zFract="0.5306824"/>
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                           id="a4"
                           x3="1.88556"
                           xFract="0.52069141"
                           y3="1.41015"
                           yFract="0.38940844"
                           z3="0.08098"
                           zFract="0.02236237"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08093"
                           xFract="0.02234856"
                           y3="3.20236"
                           yFract="0.88432154"
                           z3="0.18608"
                           zFract="0.0513854"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08757"
                           xFract="0.02418218"
                           y3="1.28685"
                           yFract="0.35535954"
                           z3="1.92083"
                           zFract="0.5304311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8930"
                           xFract="0.52274594"
                           y3="3.13851"
                           yFract="0.86668957"
                           z3="1.91787"
                           zFract="0.52961371"/>
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                           id="a4"
                           x3="1.88581"
                           xFract="0.52076044"
                           y3="1.40153"
                           yFract="0.38702806"
                           z3="0.08803"
                           zFract="0.0243092"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08281"
                           xFract="0.02286772"
                           y3="3.19597"
                           yFract="0.88255696"
                           z3="0.18755"
                           zFract="0.05179134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08914"
                           xFract="0.02461573"
                           y3="1.28308"
                           yFract="0.35431847"
                           z3="1.92133"
                           zFract="0.53056918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89307"
                           xFract="0.52276527"
                           y3="3.13688"
                           yFract="0.86623945"
                           z3="1.91421"
                           zFract="0.52860301"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88615"
                           xFract="0.52085433"
                           y3="1.39238"
                           yFract="0.38450131"
                           z3="0.09539"
                           zFract="0.02634165"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.08469"
                           xFract="0.02338687"
                           y3="3.18895"
                           yFract="0.88061841"
                           z3="0.18829"
                           zFract="0.05199569"/>
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                           id="a2"
                           x3="0.09065"
                           xFract="0.02503271"
                           y3="1.27989"
                           yFract="0.35343756"
                           z3="1.92216"
                           zFract="0.53079838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89318"
                           xFract="0.52279564"
                           y3="3.13529"
                           yFract="0.86580038"
                           z3="1.9108"
                           zFract="0.52766135"/>
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                           id="a4"
                           x3="1.88659"
                           xFract="0.52097584"
                           y3="1.38266"
                           yFract="0.38181717"
                           z3="0.10304"
                           zFract="0.02845417"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.0866"
                           xFract="0.02391431"
                           y3="3.18122"
                           yFract="0.8784838"
                           z3="0.18826"
                           zFract="0.0519874"/>
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                           id="a2"
                           x3="0.09211"
                           xFract="0.02543588"
                           y3="1.27725"
                           yFract="0.35270853"
                           z3="1.92337"
                           zFract="0.53113252"/>
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                           x3="1.89334"
                           xFract="0.52283983"
                           y3="3.1337"
                           yFract="0.8653613"
                           z3="1.90771"
                           zFract="0.52680806"/>
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                           id="a4"
                           x3="1.88715"
                           xFract="0.52113048"
                           y3="1.37232"
                           yFract="0.37896181"
                           z3="0.11097"
                           zFract="0.03064401"/>
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                     <atomArray count="4" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.02444452"
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                           z3="0.18744"
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                           xFract="0.02582525"
                           y3="1.27516"
                           yFract="0.35213138"
                           z3="1.92501"
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                           xFract="0.52290334"
                           y3="3.13205"
                           yFract="0.86490566"
                           z3="1.90497"
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                           id="a4"
                           x3="1.88786"
                           xFract="0.52132654"
                           y3="1.36131"
                           yFract="0.37592143"
                           z3="0.11918"
                           zFract="0.03291118"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09045"
                           xFract="0.02497748"
                           y3="3.16334"
                           yFract="0.87354629"
                           z3="0.18577"
                           zFract="0.0512998"/>
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                           x3="0.09488"
                           xFract="0.02620081"
                           y3="1.2736"
                           yFract="0.35170059"
                           z3="1.92712"
                           zFract="0.53216807"/>
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                           id="a3"
                           x3="1.89389"
                           xFract="0.52299171"
                           y3="3.13027"
                           yFract="0.86441412"
                           z3="1.90266"
                           zFract="0.52541352"/>
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                           id="a4"
                           x3="1.88872"
                           xFract="0.52156403"
                           y3="1.34956"
                           yFract="0.37267671"
                           z3="0.12765"
                           zFract="0.03525014"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0924"
                           xFract="0.02551597"
                           y3="3.15303"
                           yFract="0.87069922"
                           z3="0.18322"
                           zFract="0.05059562"/>
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                           id="a2"
                           x3="0.09618"
                           xFract="0.0265598"
                           y3="1.27254"
                           yFract="0.35140788"
                           z3="1.92975"
                           zFract="0.53289433"/>
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                           id="a3"
                           x3="1.89431"
                           xFract="0.52310769"
                           y3="3.12831"
                           yFract="0.86387287"
                           z3="1.90082"
                           zFract="0.52490541"/>
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                           id="a4"
                           x3="1.88978"
                           xFract="0.52185674"
                           y3="1.33701"
                           yFract="0.36921107"
                           z3="0.13638"
                           zFract="0.0376609"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09437"
                           xFract="0.02605998"
                           y3="3.14169"
                           yFract="0.86756772"
                           z3="0.17975"
                           zFract="0.04963739"/>
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                           id="a2"
                           x3="0.09742"
                           xFract="0.02690222"
                           y3="1.27195"
                           yFract="0.35124495"
                           z3="1.93296"
                           zFract="0.53378076"/>
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                           id="a3"
                           x3="1.89487"
                           xFract="0.52326233"
                           y3="3.12608"
                           yFract="0.86325706"
                           z3="1.89953"
                           zFract="0.52454918"/>
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                           id="a4"
                           x3="1.89104"
                           xFract="0.52220469"
                           y3="1.3236"
                           yFract="0.36550794"
                           z3="0.14536"
                           zFract="0.0401407"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09636"
                           xFract="0.02660951"
                           y3="3.12923"
                           yFract="0.86412693"
                           z3="0.17533"
                           zFract="0.04841682"/>
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                           x3="0.09861"
                           xFract="0.02723084"
                           y3="1.27182"
                           yFract="0.35120905"
                           z3="1.93678"
                           zFract="0.53483565"/>
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                           id="a3"
                           x3="1.89558"
                           xFract="0.5234584"
                           y3="3.12353"
                           yFract="0.86255289"
                           z3="1.89885"
                           zFract="0.5243614"/>
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                           id="a4"
                           x3="1.89255"
                           xFract="0.52262167"
                           y3="1.30925"
                           yFract="0.36154523"
                           z3="0.15458"
                           zFract="0.04268678"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09837"
                           xFract="0.02716456"
                           y3="3.11559"
                           yFract="0.86036028"
                           z3="0.16992"
                           zFract="0.04692287"/>
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                           id="a2"
                           x3="0.09973"
                           xFract="0.02754012"
                           y3="1.27209"
                           yFract="0.35128361"
                           z3="1.94126"
                           zFract="0.53607278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89647"
                           xFract="0.52370417"
                           y3="3.12057"
                           yFract="0.86173549"
                           z3="1.89885"
                           zFract="0.5243614"/>
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                           id="a4"
                           x3="1.89432"
                           xFract="0.52311045"
                           y3="1.29391"
                           yFract="0.35730914"
                           z3="0.16403"
                           zFract="0.04529636"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.10039"
                           xFract="0.02772238"
                           y3="3.1007"
                           yFract="0.85624846"
                           z3="0.16352"
                           zFract="0.04515553"/>
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                           x3="0.10079"
                           xFract="0.02783284"
                           y3="1.27272"
                           yFract="0.35145759"
                           z3="1.94645"
                           zFract="0.53750599"/>
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                           x3="1.89755"
                           xFract="0.52400241"
                           y3="3.11712"
                           yFract="0.86078279"
                           z3="1.8996"
                           zFract="0.52456851"/>
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                           id="a4"
                           x3="1.89637"
                           xFract="0.52367655"
                           y3="1.27755"
                           yFract="0.35279137"
                           z3="0.17368"
                           zFract="0.04796118"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.02828296"
                           y3="3.08452"
                           yFract="0.8517804"
                           z3="0.15612"
                           zFract="0.04311204"/>
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                           x3="0.10178"
                           xFract="0.02810622"
                           y3="1.27364"
                           yFract="0.35171164"
                           z3="1.95236"
                           zFract="0.53913801"/>
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                           xFract="0.52435864"
                           y3="3.11309"
                           yFract="0.85966992"
                           z3="1.90117"
                           zFract="0.52500206"/>
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                           x3="1.89872"
                           xFract="0.5243255"
                           y3="1.26013"
                           yFract="0.3479809"
                           z3="0.18347"
                           zFract="0.05066466"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="3.06703"
                           yFract="0.84695059"
                           z3="0.14778"
                           zFract="0.04080898"/>
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                           xFract="0.02836304"
                           y3="1.27478"
                           yFract="0.35202645"
                           z3="1.95899"
                           zFract="0.54096887"/>
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                           y3="3.1084"
                           yFract="0.85837479"
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                           y3="1.24168"
                           yFract="0.34288599"
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                           zFract="0.05339575"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="1.9070"
                           zFract="0.52661199"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90437"
                           xFract="0.52588573"
                           y3="1.22225"
                           yFract="0.33752046"
                           z3="0.20325"
                           zFract="0.05612684"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10858"
                           xFract="0.02998402"
                           y3="3.02844"
                           yFract="0.83629409"
                           z3="0.12862"
                           zFract="0.035518"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10439"
                           xFract="0.02882697"
                           y3="1.27727"
                           yFract="0.35271405"
                           z3="1.97428"
                           zFract="0.54519115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90419"
                           xFract="0.52583602"
                           y3="3.09677"
                           yFract="0.8551632"
                           z3="1.91132"
                           zFract="0.52780495"/>
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                           id="a4"
                           x3="1.90766"
                           xFract="0.52679425"
                           y3="1.20195"
                           yFract="0.33191468"
                           z3="0.21305"
                           zFract="0.05883308"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11063"
                           xFract="0.03055012"
                           y3="3.00762"
                           yFract="0.83054471"
                           z3="0.11812"
                           zFract="0.03261846"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10518"
                           xFract="0.02904512"
                           y3="1.27835"
                           yFract="0.35301229"
                           z3="1.98279"
                           zFract="0.54754116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90645"
                           xFract="0.52646011"
                           y3="3.08971"
                           yFract="0.8532136"
                           z3="1.91657"
                           zFract="0.52925472"/>
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                           id="a4"
                           x3="1.91122"
                           xFract="0.52777733"
                           y3="1.18098"
                           yFract="0.32612388"
                           z3="0.22263"
                           zFract="0.06147857"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11265"
                           xFract="0.03110794"
                           y3="2.9861"
                           yFract="0.82460203"
                           z3="0.1073"
                           zFract="0.02963055"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10593"
                           xFract="0.02925223"
                           y3="1.2791"
                           yFract="0.3532194"
                           z3="1.99168"
                           zFract="0.54999611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90894"
                           xFract="0.52714772"
                           y3="3.08181"
                           yFract="0.85103204"
                           z3="1.92273"
                           zFract="0.53095578"/>
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                           id="a4"
                           x3="1.91502"
                           xFract="0.52882669"
                           y3="1.15957"
                           yFract="0.32021157"
                           z3="0.23185"
                           zFract="0.06402464"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11464"
                           xFract="0.03165747"
                           y3="2.96421"
                           yFract="0.81855718"
                           z3="0.09646"
                           zFract="0.02663712"/>
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                           id="a2"
                           x3="0.10667"
                           xFract="0.02945658"
                           y3="1.27937"
                           yFract="0.35329396"
                           z3="2.00077"
                           zFract="0.55250628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91162"
                           xFract="0.52788779"
                           y3="3.07308"
                           yFract="0.84862128"
                           z3="1.9297"
                           zFract="0.53288053"/>
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                           id="a4"
                           x3="1.91902"
                           xFract="0.52993128"
                           y3="1.13801"
                           yFract="0.31425785"
                           z3="0.24058"
                           zFract="0.0664354"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1166"
                           xFract="0.03219872"
                           y3="2.94232"
                           yFract="0.81251232"
                           z3="0.08592"
                           zFract="0.02372654"/>
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                           id="a2"
                           x3="0.10741"
                           xFract="0.02966093"
                           y3="1.27895"
                           yFract="0.35317798"
                           z3="2.00984"
                           zFract="0.55501093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91445"
                           xFract="0.52866929"
                           y3="3.06357"
                           yFract="0.84599513"
                           z3="1.93737"
                           zFract="0.53499857"/>
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                           id="a4"
                           x3="1.92313"
                           xFract="0.53106624"
                           y3="1.11661"
                           yFract="0.30834831"
                           z3="0.24867"
                           zFract="0.06866943"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.1185"
                           xFract="0.0327234"
                           y3="2.92081"
                           yFract="0.8065724"
                           z3="0.07602"
                           zFract="0.02099268"/>
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                           id="a2"
                           x3="0.10816"
                           xFract="0.02986804"
                           y3="1.27765"
                           yFract="0.35281899"
                           z3="2.01864"
                           zFract="0.55744102"/>
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                           id="a3"
                           x3="1.91739"
                           xFract="0.52948116"
                           y3="3.05335"
                           yFract="0.8431729"
                           z3="1.9456"
                           zFract="0.53727126"/>
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                           id="a4"
                           x3="1.9273"
                           xFract="0.53221777"
                           y3="1.09567"
                           yFract="0.30256579"
                           z3="0.25602"
                           zFract="0.07069911"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.03323427"
                           y3="2.90006"
                           yFract="0.80084236"
                           z3="0.06711"
                           zFract="0.01853221"/>
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                           id="a2"
                           x3="0.10895"
                           xFract="0.0300862"
                           y3="1.27532"
                           yFract="0.35217557"
                           z3="2.02693"
                           zFract="0.55973028"/>
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                           id="a3"
                           x3="1.92039"
                           xFract="0.5303096"
                           y3="3.04252"
                           yFract="0.84018223"
                           z3="1.95423"
                           zFract="0.53965441"/>
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                           id="a4"
                           x3="1.93144"
                           xFract="0.53336102"
                           y3="1.07549"
                           yFract="0.29699315"
                           z3="0.26255"
                           zFract="0.07250235"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.03372857"
                           y3="2.8804"
                           yFract="0.79541331"
                           z3="0.05947"
                           zFract="0.01642245"/>
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                           xFract="0.0303154"
                           y3="1.2718"
                           yFract="0.35120353"
                           z3="2.03449"
                           zFract="0.56181795"/>
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                           x3="1.92341"
                           xFract="0.53114356"
                           y3="3.03117"
                           yFract="0.83704797"
                           z3="1.9631"
                           zFract="0.54210383"/>
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                           id="a4"
                           x3="1.93549"
                           xFract="0.53447942"
                           y3="1.0563"
                           yFract="0.29169389"
                           z3="0.26819"
                           zFract="0.07405982"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="1.26696"
                           yFract="0.34986698"
                           z3="2.04113"
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                           id="a3"
                           x3="1.92641"
                           xFract="0.531972"
                           y3="3.01938"
                           yFract="0.8337922"
                           z3="1.97207"
                           zFract="0.54458087"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93941"
                           xFract="0.53556191"
                           y3="1.03829"
                           yFract="0.28672049"
                           z3="0.27294"
                           zFract="0.07537151"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12556"
                           xFract="0.034673"
                           y3="2.84538"
                           yFract="0.78574265"
                           z3="0.04895"
                           zFract="0.01351739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11164"
                           xFract="0.03082903"
                           y3="1.2607"
                           yFract="0.3481383"
                           z3="2.04669"
                           zFract="0.56518694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92936"
                           xFract="0.53278664"
                           y3="3.00725"
                           yFract="0.83044254"
                           z3="1.98101"
                           zFract="0.54704962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94315"
                           xFract="0.5365947"
                           y3="1.02154"
                           yFract="0.28209503"
                           z3="0.2768"
                           zFract="0.07643744"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1272"
                           xFract="0.03512588"
                           y3="2.83034"
                           yFract="0.7815894"
                           z3="0.04639"
                           zFract="0.01281045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1127"
                           xFract="0.03112175"
                           y3="1.25296"
                           yFract="0.34600092"
                           z3="2.05109"
                           zFract="0.56640199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93223"
                           xFract="0.53357918"
                           y3="2.99483"
                           yFract="0.82701279"
                           z3="1.98979"
                           zFract="0.54947419"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94668"
                           xFract="0.5375695"
                           y3="1.00612"
                           yFract="0.27783684"
                           z3="0.27982"
                           zFract="0.0772714"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12882"
                           xFract="0.03557323"
                           y3="2.81702"
                           yFract="0.77791113"
                           z3="0.04578"
                           zFract="0.012642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11387"
                           xFract="0.03144484"
                           y3="1.24369"
                           yFract="0.34344104"
                           z3="2.05425"
                           zFract="0.56727461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93501"
                           xFract="0.53434687"
                           y3="2.98217"
                           yFract="0.82351677"
                           z3="1.99832"
                           zFract="0.55182972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94999"
                           xFract="0.53848355"
                           y3="0.99202"
                           yFract="0.27394317"
                           z3="0.28203"
                           zFract="0.07788169"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13043"
                           xFract="0.03601783"
                           y3="2.80543"
                           yFract="0.77471058"
                           z3="0.04713"
                           zFract="0.0130148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11516"
                           xFract="0.03180107"
                           y3="1.23289"
                           yFract="0.34045866"
                           z3="2.05617"
                           zFract="0.56780482"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93768"
                           xFract="0.53508418"
                           y3="2.9693"
                           yFract="0.81996276"
                           z3="2.00652"
                           zFract="0.55409413"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95307"
                           xFract="0.53933408"
                           y3="0.97924"
                           yFract="0.27041402"
                           z3="0.28351"
                           zFract="0.07829039"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13204"
                           xFract="0.03646243"
                           y3="2.79552"
                           yFract="0.77197397"
                           z3="0.05045"
                           zFract="0.01393161"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11657"
                           xFract="0.03219044"
                           y3="1.22057"
                           yFract="0.33705653"
                           z3="2.05685"
                           zFract="0.56799259"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94024"
                           xFract="0.53579111"
                           y3="2.95625"
                           yFract="0.81635905"
                           z3="2.01433"
                           zFract="0.55625083"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95591"
                           xFract="0.54011833"
                           y3="0.96771"
                           yFract="0.26723004"
                           z3="0.28431"
                           zFract="0.0785113"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13366"
                           xFract="0.03690978"
                           y3="2.78721"
                           yFract="0.76967919"
                           z3="0.05567"
                           zFract="0.01537309"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11813"
                           xFract="0.03262122"
                           y3="1.20677"
                           yFract="0.3332457"
                           z3="2.05637"
                           zFract="0.56786004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94268"
                           xFract="0.53646491"
                           y3="2.94302"
                           yFract="0.81270563"
                           z3="2.02172"
                           zFract="0.55829156"/>
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                           id="a4"
                           x3="1.9585"
                           xFract="0.54083355"
                           y3="0.95739"
                           yFract="0.26438021"
                           z3="0.28448"
                           zFract="0.07855825"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.1353"
                           xFract="0.03736267"
                           y3="2.78039"
                           yFract="0.76779587"
                           z3="0.06271"
                           zFract="0.01731717"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11983"
                           xFract="0.03309067"
                           y3="1.19157"
                           yFract="0.32904827"
                           z3="2.05481"
                           zFract="0.56742926"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94501"
                           xFract="0.53710833"
                           y3="2.92963"
                           yFract="0.80900802"
                           z3="2.02863"
                           zFract="0.56019973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96085"
                           xFract="0.5414825"
                           y3="0.94822"
                           yFract="0.26184794"
                           z3="0.28409"
                           zFract="0.07845055"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.81">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.13697"
                           xFract="0.03782383"
                           y3="2.77493"
                           yFract="0.76628811"
                           z3="0.07144"
                           zFract="0.01972793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12168"
                           xFract="0.03360155"
                           y3="1.17509"
                           yFract="0.32449737"
                           z3="2.05229"
                           zFract="0.56673337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94722"
                           xFract="0.53771862"
                           y3="2.91608"
                           yFract="0.80526623"
                           z3="2.03505"
                           zFract="0.56197259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96296"
                           xFract="0.54206517"
                           y3="0.94016"
                           yFract="0.2596222"
                           z3="0.28318"
                           zFract="0.07819926"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.13868"
                           xFract="0.03829604"
                           y3="2.77067"
                           yFract="0.76511172"
                           z3="0.08173"
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                           x3="0.12369"
                           xFract="0.0341566"
                           y3="1.15746"
                           yFract="0.3196289"
                           z3="2.04893"
                           zFract="0.56580551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9493"
                           xFract="0.538293"
                           y3="2.90238"
                           yFract="0.80148302"
                           z3="2.04096"
                           zFract="0.56360462"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96481"
                           xFract="0.54257604"
                           y3="0.93315"
                           yFract="0.25768641"
                           z3="0.2818"
                           zFract="0.07781817"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14042"
                           xFract="0.03877654"
                           y3="2.76747"
                           yFract="0.76422805"
                           z3="0.09338"
                           zFract="0.02578659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12586"
                           xFract="0.03475584"
                           y3="1.13886"
                           yFract="0.31449257"
                           z3="2.0449"
                           zFract="0.56469264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95127"
                           xFract="0.53883701"
                           y3="2.88857"
                           yFract="0.79766943"
                           z3="2.04632"
                           zFract="0.56508477"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96643"
                           xFract="0.5430234"
                           y3="0.92715"
                           yFract="0.25602953"
                           z3="0.28001"
                           zFract="0.07732387"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1422"
                           xFract="0.03926808"
                           y3="2.76518"
                           yFract="0.76359567"
                           z3="0.1062"
                           zFract="0.02932679"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12817"
                           xFract="0.03539374"
                           y3="1.11947"
                           yFract="0.30913809"
                           z3="2.04035"
                           zFract="0.56343617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95311"
                           xFract="0.53934512"
                           y3="2.8747"
                           yFract="0.79383927"
                           z3="2.05115"
                           zFract="0.56641856"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9678"
                           xFract="0.54340172"
                           y3="0.92211"
                           yFract="0.25463775"
                           z3="0.27785"
                           zFract="0.0767274"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1440"
                           xFract="0.03976514"
                           y3="2.76363"
                           yFract="0.76316765"
                           z3="0.11995"
                           zFract="0.03312381"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1306"
                           xFract="0.03606478"
                           y3="1.09949"
                           yFract="0.30362067"
                           z3="2.03544"
                           zFract="0.56208029"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95484"
                           xFract="0.53982286"
                           y3="2.8608"
                           yFract="0.79000083"
                           z3="2.05543"
                           zFract="0.56760047"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96895"
                           xFract="0.54371929"
                           y3="0.91799"
                           yFract="0.25350002"
                           z3="0.27536"
                           zFract="0.07603979"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14583"
                           xFract="0.04027049"
                           y3="2.76268"
                           yFract="0.76290531"
                           z3="0.13441"
                           zFract="0.03711689"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13316"
                           xFract="0.03677171"
                           y3="1.07915"
                           yFract="0.29800385"
                           z3="2.03033"
                           zFract="0.56066918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95646"
                           xFract="0.54027022"
                           y3="2.84693"
                           yFract="0.78617068"
                           z3="2.05918"
                           zFract="0.56863602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96987"
                           xFract="0.54397334"
                           y3="0.91473"
                           yFract="0.25259978"
                           z3="0.27258"
                           zFract="0.0752721"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14766"
                           xFract="0.04077584"
                           y3="2.7622"
                           yFract="0.76277276"
                           z3="0.14934"
                           zFract="0.04123977"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13581"
                           xFract="0.0375035"
                           y3="1.05867"
                           yFract="0.29234836"
                           z3="2.02518"
                           zFract="0.55924702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95796"
                           xFract="0.54068444"
                           y3="2.83315"
                           yFract="0.78236537"
                           z3="2.06242"
                           zFract="0.56953073"/>
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                           id="a4"
                           x3="1.97058"
                           xFract="0.54416941"
                           y3="0.91228"
                           yFract="0.25192322"
                           z3="0.26956"
                           zFract="0.07443814"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.14948"
                           xFract="0.04127843"
                           y3="2.76204"
                           yFract="0.76272857"
                           z3="0.16452"
                           zFract="0.04543168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13853"
                           xFract="0.03825462"
                           y3="1.03826"
                           yFract="0.2867122"
                           z3="2.02013"
                           zFract="0.55785248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95937"
                           xFract="0.5410738"
                           y3="2.81953"
                           yFract="0.77860425"
                           z3="2.06518"
                           zFract="0.5702929"/>
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                           id="a4"
                           x3="1.97111"
                           xFract="0.54431577"
                           y3="0.91058"
                           yFract="0.25145377"
                           z3="0.26633"
                           zFract="0.07354618"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.15128"
                           xFract="0.04177549"
                           y3="2.7621"
                           yFract="0.76274514"
                           z3="0.17973"
                           zFract="0.04963187"/>
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                           id="a2"
                           x3="0.14129"
                           xFract="0.03901678"
                           y3="1.01811"
                           yFract="0.28114784"
                           z3="2.01531"
                           zFract="0.55652146"/>
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                           id="a3"
                           x3="1.96068"
                           xFract="0.54143555"
                           y3="2.80613"
                           yFract="0.77490389"
                           z3="2.06748"
                           zFract="0.57092804"/>
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                           id="a4"
                           x3="1.97146"
                           xFract="0.54441242"
                           y3="0.90955"
                           yFract="0.25116934"
                           z3="0.26293"
                           zFract="0.07260728"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.76227"
                           yFract="0.76279209"
                           z3="0.19478"
                           zFract="0.05378788"/>
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                           x3="0.14407"
                           xFract="0.03978447"
                           y3="0.99839"
                           yFract="0.27570223"
                           z3="2.01081"
                           zFract="0.5552788"/>
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                           x3="1.96191"
                           xFract="0.54177522"
                           y3="2.79298"
                           yFract="0.77127256"
                           z3="2.06938"
                           zFract="0.57145271"/>
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                           id="a4"
                           x3="1.97167"
                           xFract="0.54447041"
                           y3="0.90913"
                           yFract="0.25105336"
                           z3="0.25939"
                           zFract="0.07162972"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.76244"
                           yFract="0.76283903"
                           z3="0.20948"
                           zFract="0.05784724"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14684"
                           xFract="0.0405494"
                           y3="0.97924"
                           yFract="0.27041402"
                           z3="2.00673"
                           zFract="0.55415212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96307"
                           xFract="0.54209555"
                           y3="2.78015"
                           yFract="0.76772959"
                           z3="2.07092"
                           zFract="0.57187798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97176"
                           xFract="0.54449526"
                           y3="0.90923"
                           yFract="0.25108098"
                           z3="0.25574"
                           zFract="0.07062179"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15641"
                           xFract="0.04319212"
                           y3="2.76253"
                           yFract="0.76286389"
                           z3="0.2237"
                           zFract="0.06177404"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14958"
                           xFract="0.04130604"
                           y3="0.96079"
                           yFract="0.26531911"
                           z3="2.00316"
                           zFract="0.55316627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96417"
                           xFract="0.54239931"
                           y3="2.76766"
                           yFract="0.76428052"
                           z3="2.07216"
                           zFract="0.5722204"/>
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                           id="a4"
                           x3="1.97175"
                           xFract="0.5444925"
                           y3="0.90977"
                           yFract="0.2512301"
                           z3="0.25202"
                           zFract="0.06959452"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15801"
                           xFract="0.04363396"
                           y3="2.76246"
                           yFract="0.76284456"
                           z3="0.2373"
                           zFract="0.06552964"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15226"
                           xFract="0.04204612"
                           y3="0.94312"
                           yFract="0.26043959"
                           z3="2.00013"
                           zFract="0.55232955"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96521"
                           xFract="0.5426865"
                           y3="2.75554"
                           yFract="0.76093362"
                           z3="2.07315"
                           zFract="0.57249379"/>
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                           id="a4"
                           x3="1.97167"
                           xFract="0.54447041"
                           y3="0.91069"
                           yFract="0.25148415"
                           z3="0.24824"
                           zFract="0.06855069"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15954"
                           xFract="0.04405646"
                           y3="2.76217"
                           yFract="0.76276447"
                           z3="0.25019"
                           zFract="0.06908917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15488"
                           xFract="0.04276962"
                           y3="0.92629"
                           yFract="0.25579204"
                           z3="1.99771"
                           zFract="0.55166127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96622"
                           xFract="0.54296541"
                           y3="2.74379"
                           yFract="0.75768889"
                           z3="2.07393"
                           zFract="0.57270918"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97154"
                           xFract="0.54443451"
                           y3="0.9119"
                           yFract="0.25181829"
                           z3="0.24443"
                           zFract="0.06749857"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16099"
                           xFract="0.04445688"
                           y3="2.7616"
                           yFract="0.76260707"
                           z3="0.26232"
                           zFract="0.07243883"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15741"
                           xFract="0.04346827"
                           y3="0.91032"
                           yFract="0.25138198"
                           z3="1.99591"
                           zFract="0.55116421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9672"
                           xFract="0.54323603"
                           y3="2.73241"
                           yFract="0.75454634"
                           z3="2.07455"
                           zFract="0.57288039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97138"
                           xFract="0.54439033"
                           y3="0.91333"
                           yFract="0.25221318"
                           z3="0.24061"
                           zFract="0.06644369"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16237"
                           xFract="0.04483796"
                           y3="2.7607"
                           yFract="0.76235854"
                           z3="0.27361"
                           zFract="0.07555653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15984"
                           xFract="0.04413931"
                           y3="0.89525"
                           yFract="0.24722044"
                           z3="1.99479"
                           zFract="0.55085492"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96816"
                           xFract="0.54350113"
                           y3="2.7214"
                           yFract="0.75150597"
                           z3="2.07506"
                           zFract="0.57302123"/>
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                           id="a4"
                           x3="1.97122"
                           xFract="0.54434614"
                           y3="0.91491"
                           yFract="0.25264949"
                           z3="0.2368"
                           zFract="0.06539157"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.16366"
                           xFract="0.04519419"
                           y3="2.75942"
                           yFract="0.76200507"
                           z3="0.28404"
                           zFract="0.07843674"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16218"
                           xFract="0.04478549"
                           y3="0.88106"
                           yFract="0.24330192"
                           z3="1.99434"
                           zFract="0.55073066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96911"
                           xFract="0.54376347"
                           y3="2.71073"
                           yFract="0.74855948"
                           z3="2.07547"
                           zFract="0.57313445"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97107"
                           xFract="0.54430472"
                           y3="0.91658"
                           yFract="0.25311066"
                           z3="0.23301"
                           zFract="0.06434497"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.16488"
                           xFract="0.04553109"
                           y3="2.75771"
                           yFract="0.76153286"
                           z3="0.29357"
                           zFract="0.08106842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1644"
                           xFract="0.04539854"
                           y3="0.86774"
                           yFract="0.23962365"
                           z3="1.99459"
                           zFract="0.55079969"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97008"
                           xFract="0.54403133"
                           y3="2.70039"
                           yFract="0.74570412"
                           z3="2.07583"
                           zFract="0.57323386"/>
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                           id="a4"
                           x3="1.97094"
                           xFract="0.54426882"
                           y3="0.91828"
                           yFract="0.25358011"
                           z3="0.22926"
                           zFract="0.06330942"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.16603"
                           xFract="0.04584866"
                           y3="2.75554"
                           yFract="0.76093362"
                           z3="0.30218"
                           zFract="0.08344605"/>
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                           id="a2"
                           x3="0.16653"
                           xFract="0.04598673"
                           y3="0.85526"
                           yFract="0.23617733"
                           z3="1.99556"
                           zFract="0.55106756"/>
                     <atom elementType="Cu"
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                           x3="1.97106"
                           xFract="0.54430196"
                           y3="2.69035"
                           yFract="0.74293161"
                           z3="2.07615"
                           zFract="0.57332223"/>
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                           id="a4"
                           x3="1.97086"
                           xFract="0.54424673"
                           y3="0.91993"
                           yFract="0.25403575"
                           z3="0.22556"
                           zFract="0.06228768"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1671"
                           xFract="0.04614413"
                           y3="2.75286"
                           yFract="0.76019355"
                           z3="0.30989"
                           zFract="0.08557514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16855"
                           xFract="0.04654455"
                           y3="0.8436"
                           yFract="0.23295746"
                           z3="1.99725"
                           zFract="0.55153424"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97207"
                           xFract="0.54458087"
                           y3="2.68059"
                           yFract="0.74023641"
                           z3="2.07647"
                           zFract="0.5734106"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97083"
                           xFract="0.54423845"
                           y3="0.92149"
                           yFract="0.25446654"
                           z3="0.22193"
                           zFract="0.06128526"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1681"
                           xFract="0.04642028"
                           y3="2.74964"
                           yFract="0.75930435"
                           z3="0.31668"
                           zFract="0.08745018"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17046"
                           xFract="0.04707199"
                           y3="0.83273"
                           yFract="0.22995574"
                           z3="1.99968"
                           zFract="0.55220528"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97313"
                           xFract="0.54487358"
                           y3="2.67108"
                           yFract="0.73761026"
                           z3="2.07679"
                           zFract="0.57349896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97087"
                           xFract="0.54424949"
                           y3="0.9229"
                           yFract="0.2548559"
                           z3="0.21838"
                           zFract="0.06030494"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16903"
                           xFract="0.0466771"
                           y3="2.74582"
                           yFract="0.75824947"
                           z3="0.32255"
                           zFract="0.08907116"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17228"
                           xFract="0.04757457"
                           y3="0.8226"
                           yFract="0.22715838"
                           z3="2.00286"
                           zFract="0.55308343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97424"
                           xFract="0.54518011"
                           y3="2.6618"
                           yFract="0.73504762"
                           z3="2.07713"
                           zFract="0.57359285"/>
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                           id="a4"
                           x3="1.97099"
                           xFract="0.54428263"
                           y3="0.9241"
                           yFract="0.25518728"
                           z3="0.21495"
                           zFract="0.05935776"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1699"
                           xFract="0.04691735"
                           y3="2.74139"
                           yFract="0.75702614"
                           z3="0.32752"
                           zFract="0.09044361"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1740"
                           xFract="0.04804955"
                           y3="0.81318"
                           yFract="0.22455707"
                           z3="2.0068"
                           zFract="0.55417145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97542"
                           xFract="0.54550596"
                           y3="2.65271"
                           yFract="0.73253744"
                           z3="2.07749"
                           zFract="0.57369227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9712"
                           xFract="0.54434062"
                           y3="0.92501"
                           yFract="0.25543857"
                           z3="0.21165"
                           zFract="0.05844648"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17071"
                           xFract="0.04714102"
                           y3="2.73629"
                           yFract="0.75561779"
                           z3="0.33157"
                           zFract="0.091562"/>
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                           id="a2"
                           x3="0.17563"
                           xFract="0.04849967"
                           y3="0.80442"
                           yFract="0.22213803"
                           z3="2.01151"
                           zFract="0.5554721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97668"
                           xFract="0.5458539"
                           y3="2.6438"
                           yFract="0.73007697"
                           z3="2.07788"
                           zFract="0.57379996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97151"
                           xFract="0.54442622"
                           y3="0.92558"
                           yFract="0.25559598"
                           z3="0.20851"
                           zFract="0.05757937"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17147"
                           xFract="0.0473509"
                           y3="2.73048"
                           yFract="0.75401338"
                           z3="0.33473"
                           zFract="0.09243463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17718"
                           xFract="0.04892769"
                           y3="0.79628"
                           yFract="0.21989019"
                           z3="2.0170"
                           zFract="0.55698814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.97803"
                           xFract="0.5462267"
                           y3="2.63505"
                           yFract="0.72766069"
                           z3="2.07829"
                           zFract="0.57391318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97194"
                           xFract="0.54454497"
                           y3="0.92574"
                           yFract="0.25564016"
                           z3="0.20556"
                           zFract="0.05676474"/>
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                  </bondArray>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17217"
                           xFract="0.0475442"
                           y3="2.72391"
                           yFract="0.7521991"
                           z3="0.33698"
                           zFract="0.09305596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17865"
                           xFract="0.04933363"
                           y3="0.78872"
                           yFract="0.21780252"
                           z3="2.0233"
                           zFract="0.55872787"/>
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                           id="a3"
                           x3="1.97949"
                           xFract="0.54662988"
                           y3="2.62642"
                           yFract="0.72527754"
                           z3="2.07871"
                           zFract="0.57402916"/>
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                           id="a4"
                           x3="1.9725"
                           xFract="0.54469961"
                           y3="0.92541"
                           yFract="0.25554903"
                           z3="0.20283"
                           zFract="0.05601086"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.107">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.17283"
                           xFract="0.04772646"
                           y3="2.71654"
                           yFract="0.75016389"
                           z3="0.33835"
                           zFract="0.09343428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18005"
                           xFract="0.04972024"
                           y3="0.78167"
                           yFract="0.21585569"
                           z3="2.03041"
                           zFract="0.56069127"/>
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                           x3="1.98106"
                           xFract="0.54706343"
                           y3="2.61791"
                           yFract="0.72292753"
                           z3="2.07915"
                           zFract="0.57415067"/>
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                           id="a4"
                           x3="1.97319"
                           xFract="0.54489015"
                           y3="0.92449"
                           yFract="0.25529498"
                           z3="0.20038"
                           zFract="0.0553343"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.04790043"
                           y3="2.70832"
                           yFract="0.74789397"
                           z3="0.33884"
                           zFract="0.09356959"/>
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                           x3="0.18137"
                           xFract="0.05008475"
                           y3="0.77509"
                           yFract="0.21403864"
                           z3="2.03834"
                           zFract="0.56288112"/>
                     <atom elementType="Cu"
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                           x3="1.98276"
                           xFract="0.54753288"
                           y3="2.60948"
                           yFract="0.72059961"
                           z3="2.07957"
                           zFract="0.57426665"/>
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                           id="a4"
                           x3="1.97404"
                           xFract="0.54512488"
                           y3="0.9229"
                           yFract="0.2548559"
                           z3="0.19825"
                           zFract="0.05474611"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17406"
                           xFract="0.04806612"
                           y3="2.69917"
                           yFract="0.74536722"
                           z3="0.33845"
                           zFract="0.09346189"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18264"
                           xFract="0.05043546"
                           y3="0.76891"
                           yFract="0.21233205"
                           z3="2.04713"
                           zFract="0.56530845"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9846"
                           xFract="0.54804099"
                           y3="2.60113"
                           yFract="0.71829379"
                           z3="2.07997"
                           zFract="0.57437711"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97505"
                           xFract="0.54540378"
                           y3="0.92052"
                           yFract="0.25419867"
                           z3="0.1965"
                           zFract="0.05426285"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17465"
                           xFract="0.04822904"
                           y3="2.68904"
                           yFract="0.74256986"
                           z3="0.3372"
                           zFract="0.09311671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18385"
                           xFract="0.05076959"
                           y3="0.76308"
                           yFract="0.21072212"
                           z3="2.05676"
                           zFract="0.56796774"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.98659"
                           xFract="0.54859052"
                           y3="2.59283"
                           yFract="0.71600177"
                           z3="2.08034"
                           zFract="0.57447928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97625"
                           xFract="0.54573516"
                           y3="0.91722"
                           yFract="0.25328739"
                           z3="0.19522"
                           zFract="0.05390938"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17525"
                           xFract="0.04839473"
                           y3="2.67786"
                           yFract="0.73948253"
                           z3="0.33508"
                           zFract="0.09253128"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18502"
                           xFract="0.05109269"
                           y3="0.75753"
                           yFract="0.2091895"
                           z3="2.06726"
                           zFract="0.57086728"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.98875"
                           xFract="0.549187"
                           y3="2.58457"
                           yFract="0.7137208"
                           z3="2.08064"
                           zFract="0.57456213"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97765"
                           xFract="0.54612177"
                           y3="0.91288"
                           yFract="0.25208891"
                           z3="0.19446"
                           zFract="0.05369951"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17586"
                           xFract="0.04856318"
                           y3="2.66556"
                           yFract="0.73608593"
                           z3="0.3321"
                           zFract="0.09170836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18614"
                           xFract="0.05140197"
                           y3="0.7522"
                           yFract="0.20771764"
                           z3="2.07863"
                           zFract="0.57400707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.99107"
                           xFract="0.54982766"
                           y3="2.57634"
                           yFract="0.71144811"
                           z3="2.08087"
                           zFract="0.57462564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97928"
                           xFract="0.54657189"
                           y3="0.90733"
                           yFract="0.2505563"
                           z3="0.19434"
                           zFract="0.05366637"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17651"
                           xFract="0.04874268"
                           y3="2.65206"
                           yFract="0.73235795"
                           z3="0.32829"
                           zFract="0.09065624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18724"
                           xFract="0.05170573"
                           y3="0.74701"
                           yFract="0.20628444"
                           z3="2.09084"
                           zFract="0.57737883"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.99358"
                           xFract="0.55052079"
                           y3="2.56813"
                           yFract="0.70918094"
                           z3="2.08098"
                           zFract="0.57465602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98114"
                           xFract="0.54708552"
                           y3="0.90042"
                           yFract="0.24864812"
                           z3="0.19495"
                           zFract="0.05383482"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17721"
                           xFract="0.04893598"
                           y3="2.63732"
                           yFract="0.72828754"
                           z3="0.32368"
                           zFract="0.0893832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18833"
                           xFract="0.05200673"
                           y3="0.7419"
                           yFract="0.20487333"
                           z3="2.10388"
                           zFract="0.58097978"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.99628"
                           xFract="0.55126638"
                           y3="2.55993"
                           yFract="0.70691654"
                           z3="2.08096"
                           zFract="0.57465049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98326"
                           xFract="0.54767095"
                           y3="0.89197"
                           yFract="0.24631468"
                           z3="0.19641"
                           zFract="0.054238"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1780"
                           xFract="0.04915413"
                           y3="2.62126"
                           yFract="0.72385262"
                           z3="0.3183"
                           zFract="0.08789753"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18941"
                           xFract="0.05230497"
                           y3="0.73678"
                           yFract="0.20345946"
                           z3="2.1177"
                           zFract="0.58479613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.99918"
                           xFract="0.55206721"
                           y3="2.55172"
                           yFract="0.70464937"
                           z3="2.08079"
                           zFract="0.57460355"/>
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                           id="a4"
                           x3="1.98565"
                           xFract="0.54833094"
                           y3="0.88183"
                           yFract="0.24351455"
                           z3="0.19884"
                           zFract="0.05490903"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
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                           x3="0.17888"
                           xFract="0.04939714"
                           y3="2.60387"
                           yFract="0.71905043"
                           z3="0.31221"
                           zFract="0.0862158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19051"
                           xFract="0.05260873"
                           y3="0.7316"
                           yFract="0.20202902"
                           z3="2.1322"
                           zFract="0.58880026"/>
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                           id="a3"
                           x3="2.00228"
                           xFract="0.55292326"
                           y3="2.54353"
                           yFract="0.70238773"
                           z3="2.08042"
                           zFract="0.57450138"/>
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                           id="a4"
                           x3="1.98834"
                           xFract="0.54907378"
                           y3="0.86982"
                           yFract="0.24019803"
                           z3="0.20235"
                           zFract="0.05587831"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.17989"
                           xFract="0.04967605"
                           y3="2.58517"
                           yFract="0.71388648"
                           z3="0.30549"
                           zFract="0.08436009"/>
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                           id="a2"
                           x3="0.19164"
                           xFract="0.05292078"
                           y3="0.72627"
                           yFract="0.20055715"
                           z3="2.14725"
                           zFract="0.59295627"/>
                     <atom elementType="Cu"
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                           x3="2.00556"
                           xFract="0.55382902"
                           y3="2.53534"
                           yFract="0.70012609"
                           z3="2.07986"
                           zFract="0.57434673"/>
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                           id="a4"
                           x3="1.9913"
                           xFract="0.54989117"
                           y3="0.85581"
                           yFract="0.23632921"
                           z3="0.20707"
                           zFract="0.05718172"/>
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                     <atomArray count="4" elementType="Cu"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18106"
                           xFract="0.04999914"
                           y3="2.56521"
                           yFract="0.70837459"
                           z3="0.29826"
                           zFract="0.08236355"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19282"
                           xFract="0.05324663"
                           y3="0.72074"
                           yFract="0.19903006"
                           z3="2.16268"
                           zFract="0.59721721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.00901"
                           xFract="0.55478173"
                           y3="2.52719"
                           yFract="0.69787549"
                           z3="2.07908"
                           zFract="0.57413134"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99454"
                           xFract="0.55078589"
                           y3="0.83973"
                           yFract="0.23188877"
                           z3="0.21309"
                           zFract="0.05884413"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1824"
                           xFract="0.05036918"
                           y3="2.54414"
                           yFract="0.70255618"
                           z3="0.29067"
                           zFract="0.0802676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19406"
                           xFract="0.05358905"
                           y3="0.71494"
                           yFract="0.19742841"
                           z3="2.17826"
                           zFract="0.60151958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.01259"
                           xFract="0.55577034"
                           y3="2.5191"
                           yFract="0.69564146"
                           z3="2.07808"
                           zFract="0.57385519"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99804"
                           xFract="0.5517524"
                           y3="0.82157"
                           yFract="0.22687395"
                           z3="0.22046"
                           zFract="0.06087933"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18394"
                           xFract="0.05079445"
                           y3="2.52219"
                           yFract="0.69649476"
                           z3="0.28291"
                           zFract="0.0781247"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19537"
                           xFract="0.0539508"
                           y3="0.70884"
                           yFract="0.19574391"
                           z3="2.19369"
                           zFract="0.60578053"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.01625"
                           xFract="0.55678103"
                           y3="2.51112"
                           yFract="0.69343781"
                           z3="2.07688"
                           zFract="0.57352382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00175"
                           xFract="0.5527769"
                           y3="0.8014"
                           yFract="0.22130406"
                           z3="0.2292"
                           zFract="0.06329285"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18569"
                           xFract="0.0512777"
                           y3="2.49964"
                           yFract="0.69026765"
                           z3="0.2752"
                           zFract="0.07599561"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19677"
                           xFract="0.05433741"
                           y3="0.70241"
                           yFract="0.19396829"
                           z3="2.20863"
                           zFract="0.60990616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.01993"
                           xFract="0.55779725"
                           y3="2.50329"
                           yFract="0.69127558"
                           z3="2.07548"
                           zFract="0.57313721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00561"
                           xFract="0.55384283"
                           y3="0.77943"
                           yFract="0.21523712"
                           z3="0.23926"
                           zFract="0.06607089"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18764"
                           xFract="0.05181619"
                           y3="2.47688"
                           yFract="0.68398255"
                           z3="0.26779"
                           zFract="0.07394936"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19827"
                           xFract="0.05475163"
                           y3="0.69564"
                           yFract="0.19209878"
                           z3="2.22273"
                           zFract="0.61379983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.02357"
                           xFract="0.55880243"
                           y3="2.49566"
                           yFract="0.68916858"
                           z3="2.07395"
                           zFract="0.57271471"/>
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                           id="a4"
                           x3="2.00954"
                           xFract="0.55492809"
                           y3="0.75596"
                           yFract="0.20875595"
                           z3="0.25051"
                           zFract="0.06917754"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1898"
                           xFract="0.05241267"
                           y3="2.45435"
                           yFract="0.67776096"
                           z3="0.26094"
                           zFract="0.07205775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19986"
                           xFract="0.0551907"
                           y3="0.68855"
                           yFract="0.1901409"
                           z3="2.23563"
                           zFract="0.61736212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.02708"
                           xFract="0.5597717"
                           y3="2.4883"
                           yFract="0.68713614"
                           z3="2.07233"
                           zFract="0.57226735"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01347"
                           xFract="0.55601335"
                           y3="0.73139"
                           yFract="0.20197103"
                           z3="0.26276"
                           zFract="0.07256034"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19213"
                           xFract="0.05305609"
                           y3="2.43247"
                           yFract="0.67171886"
                           z3="0.25488"
                           zFract="0.0703843"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20154"
                           xFract="0.05565463"
                           y3="0.68115"
                           yFract="0.18809741"
                           z3="2.2470"
                           zFract="0.62050191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.03039"
                           xFract="0.56068575"
                           y3="2.48124"
                           yFract="0.68518655"
                           z3="2.07069"
                           zFract="0.57181447"/>
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                           id="a4"
                           x3="2.01732"
                           xFract="0.55707651"
                           y3="0.70618"
                           yFract="0.19500936"
                           z3="0.27577"
                           zFract="0.07615301"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
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                           x3="0.19462"
                           xFract="0.05374369"
                           y3="2.41165"
                           yFract="0.66596949"
                           z3="0.24981"
                           zFract="0.06898424"/>
                     <atom elementType="Cu"
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                           x3="0.20331"
                           xFract="0.05614341"
                           y3="0.67347"
                           yFract="0.1859766"
                           z3="2.2566"
                           zFract="0.62315292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.03344"
                           xFract="0.561528"
                           y3="2.47451"
                           yFract="0.68332808"
                           z3="2.06911"
                           zFract="0.57137815"/>
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                           id="a4"
                           x3="2.02101"
                           xFract="0.55809549"
                           y3="0.6808"
                           yFract="0.18800076"
                           z3="0.28926"
                           zFract="0.07987823"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.05446444"
                           y3="2.39223"
                           yFract="0.66060672"
                           z3="0.24588"
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                           x3="0.20515"
                           xFract="0.05665152"
                           y3="0.66554"
                           yFract="0.18378676"
                           z3="2.26427"
                           zFract="0.62527097"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.03619"
                           xFract="0.5622874"
                           y3="2.46811"
                           yFract="0.68156074"
                           z3="2.06764"
                           zFract="0.57097222"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02448"
                           xFract="0.55905372"
                           y3="0.65572"
                           yFract="0.181075"
                           z3="0.30295"
                           zFract="0.08365868"/>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19993"
                           xFract="0.05521003"
                           y3="2.37443"
                           yFract="0.6556913"
                           z3="0.24318"
                           zFract="0.06715338"/>
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                           id="a2"
                           x3="0.20705"
                           xFract="0.0571762"
                           y3="0.6574"
                           yFract="0.18153892"
                           z3="2.26993"
                           zFract="0.62683396"/>
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                           id="a3"
                           x3="2.03861"
                           xFract="0.56295568"
                           y3="2.46201"
                           yFract="0.67987624"
                           z3="2.06637"
                           zFract="0.57062151"/>
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                           id="a4"
                           x3="2.02768"
                           xFract="0.55993739"
                           y3="0.63132"
                           yFract="0.17433701"
                           z3="0.31658"
                           zFract="0.08742256"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2027"
                           xFract="0.05597496"
                           y3="2.35838"
                           yFract="0.65125915"
                           z3="0.24174"
                           zFract="0.06675573"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.2090"
                           xFract="0.05771469"
                           y3="0.64907"
                           yFract="0.17923862"
                           z3="2.2736"
                           zFract="0.62784742"/>
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                           id="a3"
                           x3="2.0407"
                           xFract="0.56353282"
                           y3="2.45615"
                           yFract="0.67825802"
                           z3="2.06535"
                           zFract="0.57033984"/>
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                           id="a4"
                           x3="2.03058"
                           xFract="0.56073822"
                           y3="0.60792"
                           yFract="0.16787518"
                           z3="0.32992"
                           zFract="0.09110636"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2055"
                           xFract="0.05674817"
                           y3="2.34413"
                           yFract="0.64732405"
                           z3="0.24155"
                           zFract="0.06670327"/>
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                           id="a2"
                           x3="0.21097"
                           xFract="0.0582587"
                           y3="0.64058"
                           yFract="0.17689413"
                           z3="2.27538"
                           zFract="0.62833896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04246"
                           xFract="0.56401884"
                           y3="2.45049"
                           yFract="0.67669503"
                           z3="2.06464"
                           zFract="0.57014378"/>
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                           id="a4"
                           x3="2.03318"
                           xFract="0.5614562"
                           y3="0.58575"
                           yFract="0.161753"
                           z3="0.34277"
                           zFract="0.09465485"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20833"
                           xFract="0.05752967"
                           y3="2.33165"
                           yFract="0.64387774"
                           z3="0.24254"
                           zFract="0.06697665"/>
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                           id="a2"
                           x3="0.21297"
                           xFract="0.05881099"
                           y3="0.63196"
                           yFract="0.17451375"
                           z3="2.27539"
                           zFract="0.62834172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0439"
                           xFract="0.56441649"
                           y3="2.44493"
                           yFract="0.67515965"
                           z3="2.0643"
                           zFract="0.57004989"/>
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                           id="a4"
                           x3="2.03549"
                           xFract="0.5620941"
                           y3="0.56496"
                           yFract="0.15601191"
                           z3="0.35498"
                           zFract="0.0980266"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.21115"
                           xFract="0.0583084"
                           y3="2.32083"
                           yFract="0.64088983"
                           z3="0.24464"
                           zFract="0.06755656"/>
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                           id="a2"
                           x3="0.21497"
                           xFract="0.05936328"
                           y3="0.62322"
                           yFract="0.17210022"
                           z3="2.2738"
                           zFract="0.62790265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04506"
                           xFract="0.56473682"
                           y3="2.4394"
                           yFract="0.67363256"
                           z3="2.06437"
                           zFract="0.57006922"/>
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                           id="a4"
                           x3="2.03752"
                           xFract="0.56265468"
                           y3="0.54563"
                           yFract="0.15067399"
                           z3="0.36645"
                           zFract="0.101194"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21395"
                           xFract="0.05908161"
                           y3="2.31155"
                           yFract="0.63832719"
                           z3="0.24775"
                           zFract="0.06841538"/>
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                           id="a2"
                           x3="0.21698"
                           xFract="0.05991834"
                           y3="0.61439"
                           yFract="0.16966185"
                           z3="2.27079"
                           zFract="0.62707145"/>
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                           id="a3"
                           x3="2.04595"
                           xFract="0.56498259"
                           y3="2.43381"
                           yFract="0.6720889"
                           z3="2.06491"
                           zFract="0.57021834"/>
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                           id="a4"
                           x3="2.03929"
                           xFract="0.56314346"
                           y3="0.52779"
                           yFract="0.14574753"
                           z3="0.37708"
                           zFract="0.10412944"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.21674"
                           xFract="0.05985206"
                           y3="2.30366"
                           yFract="0.63614839"
                           z3="0.25176"
                           zFract="0.06952272"/>
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                           id="a2"
                           x3="0.21899"
                           xFract="0.06047339"
                           y3="0.60548"
                           yFract="0.16720138"
                           z3="2.26654"
                           zFract="0.62589782"/>
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                           x3="2.04662"
                           xFract="0.56516761"
                           y3="2.42807"
                           yFract="0.67050382"
                           z3="2.06596"
                           zFract="0.57050829"/>
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                           id="a4"
                           x3="2.04084"
                           xFract="0.56357148"
                           y3="0.51144"
                           yFract="0.14123253"
                           z3="0.38681"
                           zFract="0.10681635"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.06061147"
                           y3="2.2970"
                           yFract="0.63430925"
                           z3="0.25657"
                           zFract="0.07085099"/>
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                           x3="0.2210"
                           xFract="0.06102845"
                           y3="0.59652"
                           yFract="0.1647271"
                           z3="2.26123"
                           zFract="0.62443148"/>
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                           x3="2.04709"
                           xFract="0.5652974"
                           y3="2.42212"
                           yFract="0.66886075"
                           z3="2.06755"
                           zFract="0.57094737"/>
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                           x3="2.04217"
                           xFract="0.56393876"
                           y3="0.49655"
                           yFract="0.13712071"
                           z3="0.39562"
                           zFract="0.10924921"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.2914"
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                           z3="0.26206"
                           zFract="0.07236704"/>
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                           xFract="0.06158074"
                           y3="0.58754"
                           yFract="0.1622473"
                           z3="2.25504"
                           zFract="0.62272213"/>
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                           x3="2.04739"
                           xFract="0.56538025"
                           y3="2.41587"
                           yFract="0.66713483"
                           z3="2.06971"
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                           x3="2.04332"
                           xFract="0.56425633"
                           y3="0.48308"
                           yFract="0.13340101"
                           z3="0.40346"
                           zFract="0.1114142"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
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                           x3="0.22488"
                           xFract="0.0620999"
                           y3="2.28671"
                           yFract="0.6314677"
                           z3="0.26814"
                           zFract="0.07404601"/>
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                           id="a2"
                           x3="0.22498"
                           xFract="0.06212751"
                           y3="0.57852"
                           yFract="0.15975646"
                           z3="2.24812"
                           zFract="0.6208112"/>
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                           id="a3"
                           x3="2.04755"
                           xFract="0.56542443"
                           y3="2.40926"
                           yFract="0.6653095"
                           z3="2.07249"
                           zFract="0.57231153"/>
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                           id="a4"
                           x3="2.04432"
                           xFract="0.56453248"
                           y3="0.47098"
                           yFract="0.13005963"
                           z3="0.41033"
                           zFract="0.11331133"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2275"
                           xFract="0.0628234"
                           y3="2.2828"
                           yFract="0.63038797"
                           z3="0.27471"
                           zFract="0.07586029"/>
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                           id="a2"
                           x3="0.22695"
                           xFract="0.06267152"
                           y3="0.56951"
                           yFract="0.15726838"
                           z3="2.24061"
                           zFract="0.61873734"/>
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                           id="a3"
                           x3="2.04759"
                           xFract="0.56543548"
                           y3="2.40224"
                           yFract="0.66337095"
                           z3="2.07589"
                           zFract="0.57325043"/>
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                           id="a4"
                           x3="2.04519"
                           xFract="0.56477272"
                           y3="0.46018"
                           yFract="0.12707725"
                           z3="0.41622"
                           zFract="0.11493783"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.23008"
                           xFract="0.06353586"
                           y3="2.27952"
                           yFract="0.62948221"
                           z3="0.28169"
                           zFract="0.0777878"/>
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                           id="a2"
                           x3="0.22892"
                           xFract="0.06321553"
                           y3="0.5605"
                           yFract="0.15478029"
                           z3="2.23265"
                           zFract="0.61653921"/>
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                           id="a3"
                           x3="2.04755"
                           xFract="0.56542443"
                           y3="2.39476"
                           yFract="0.66130537"
                           z3="2.07995"
                           zFract="0.57437159"/>
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                           id="a4"
                           x3="2.04595"
                           xFract="0.56498259"
                           y3="0.45062"
                           yFract="0.12443728"
                           z3="0.42112"
                           zFract="0.11629095"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.23261"
                           xFract="0.06423451"
                           y3="2.27677"
                           yFract="0.6287228"
                           z3="0.28899"
                           zFract="0.07980367"/>
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                           x3="0.23086"
                           xFract="0.06375126"
                           y3="0.55149"
                           yFract="0.15229221"
                           z3="2.22435"
                           zFract="0.61424719"/>
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                           x3="2.04745"
                           xFract="0.56539681"
                           y3="2.38677"
                           yFract="0.65909896"
                           z3="2.08467"
                           zFract="0.575675"/>
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                           id="a4"
                           x3="2.04662"
                           xFract="0.56516761"
                           y3="0.44224"
                           yFract="0.12212317"
                           z3="0.42505"
                           zFract="0.11737621"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.23508"
                           xFract="0.0649166"
                           y3="2.27443"
                           yFract="0.62807662"
                           z3="0.29655"
                           zFract="0.08189134"/>
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                           x3="0.23279"
                           xFract="0.06428422"
                           y3="0.5425"
                           yFract="0.14980965"
                           z3="2.21581"
                           zFract="0.61188889"/>
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                           id="a3"
                           x3="2.0473"
                           xFract="0.56535539"
                           y3="2.37825"
                           yFract="0.65674618"
                           z3="2.09006"
                           zFract="0.57716343"/>
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                           id="a4"
                           x3="2.04723"
                           xFract="0.56533606"
                           y3="0.43498"
                           yFract="0.12011835"
                           z3="0.42801"
                           zFract="0.1181936"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.23748"
                           xFract="0.06557935"
                           y3="2.27241"
                           yFract="0.6275188"
                           z3="0.30431"
                           zFract="0.08403424"/>
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                           x3="0.23468"
                           xFract="0.06480614"
                           y3="0.53351"
                           yFract="0.14732709"
                           z3="2.20713"
                           zFract="0.60949194"/>
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                           x3="2.04714"
                           xFract="0.56531121"
                           y3="2.36917"
                           yFract="0.65423877"
                           z3="2.09612"
                           zFract="0.57883688"/>
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                           x3="2.0478"
                           xFract="0.56549347"
                           y3="0.42877"
                           yFract="0.11840347"
                           z3="0.43001"
                           zFract="0.1187459"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.06622553"
                           y3="2.27063"
                           yFract="0.62702726"
                           z3="0.31222"
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                           xFract="0.06532253"
                           y3="0.52453"
                           yFract="0.14484729"
                           z3="2.19839"
                           zFract="0.60707842"/>
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                           x3="2.04697"
                           xFract="0.56526426"
                           y3="2.35953"
                           yFract="0.65157672"
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                           xFract="0.56564259"
                           y3="0.42355"
                           yFract="0.11696199"
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                           zFract="0.11903861"/>
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                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.34931"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24637"
                           xFract="0.06803429"
                           y3="2.26604"
                           yFract="0.62575975"
                           z3="0.3363"
                           zFract="0.09286818"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.24192"
                           xFract="0.06680544"
                           y3="0.49756"
                           yFract="0.13739961"
                           z3="2.17263"
                           zFract="0.59996487"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0467"
                           xFract="0.5651897"
                           y3="2.32721"
                           yFract="0.64265165"
                           z3="2.12692"
                           zFract="0.5873422"/>
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                           id="a4"
                           x3="2.05001"
                           xFract="0.56610375"
                           y3="0.41312"
                           yFract="0.11408178"
                           z3="0.42884"
                           zFract="0.1184228"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24838"
                           xFract="0.06858935"
                           y3="2.26457"
                           yFract="0.62535381"
                           z3="0.34432"
                           zFract="0.09508287"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.24362"
                           xFract="0.06727489"
                           y3="0.4885"
                           yFract="0.13489772"
                           z3="2.16442"
                           zFract="0.59769771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04673"
                           xFract="0.56519799"
                           y3="2.31534"
                           yFract="0.63937379"
                           z3="2.13617"
                           zFract="0.58989656"/>
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                           id="a4"
                           x3="2.05063"
                           xFract="0.56627496"
                           y3="0.41117"
                           yFract="0.11354329"
                           z3="0.42637"
                           zFract="0.11774072"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25028"
                           xFract="0.06911403"
                           y3="2.26306"
                           yFract="0.62493683"
                           z3="0.35228"
                           zFract="0.097281"/>
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                           id="a2"
                           x3="0.24527"
                           xFract="0.06773053"
                           y3="0.47938"
                           yFract="0.13237926"
                           z3="2.15653"
                           zFract="0.59551891"/>
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                           id="a3"
                           x3="2.04685"
                           xFract="0.56523113"
                           y3="2.30296"
                           yFract="0.63595509"
                           z3="2.1460"
                           zFract="0.59261108"/>
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                           id="a4"
                           x3="2.05131"
                           xFract="0.56646274"
                           y3="0.40987"
                           yFract="0.1131843"
                           z3="0.42309"
                           zFract="0.11683496"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25208"
                           xFract="0.06961109"
                           y3="2.26146"
                           yFract="0.624495"
                           z3="0.36014"
                           zFract="0.09945152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.24686"
                           xFract="0.0681696"
                           y3="0.47019"
                           yFract="0.12984148"
                           z3="2.14901"
                           zFract="0.59344229"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04708"
                           xFract="0.56529464"
                           y3="2.29008"
                           yFract="0.63239832"
                           z3="2.15637"
                           zFract="0.59547473"/>
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                           id="a4"
                           x3="2.05206"
                           xFract="0.56666985"
                           y3="0.40916"
                           yFract="0.11298823"
                           z3="0.41903"
                           zFract="0.1157138"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25378"
                           xFract="0.07008054"
                           y3="2.25975"
                           yFract="0.62402279"
                           z3="0.36788"
                           zFract="0.10158889"/>
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                           id="a2"
                           x3="0.24839"
                           xFract="0.06859211"
                           y3="0.4609"
                           yFract="0.12727607"
                           z3="2.14192"
                           zFract="0.59148441"/>
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                           id="a3"
                           x3="2.04743"
                           xFract="0.56539129"
                           y3="2.27675"
                           yFract="0.62871728"
                           z3="2.16723"
                           zFract="0.59847368"/>
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                           id="a4"
                           x3="2.0529"
                           xFract="0.56690181"
                           y3="0.40896"
                           yFract="0.11293301"
                           z3="0.41423"
                           zFract="0.1143883"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.25535"
                           xFract="0.07051409"
                           y3="2.25789"
                           yFract="0.62350915"
                           z3="0.37545"
                           zFract="0.10367933"/>
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                           x3="0.24985"
                           xFract="0.06899528"
                           y3="0.4515"
                           yFract="0.12468029"
                           z3="2.13532"
                           zFract="0.58966184"/>
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                           x3="2.04793"
                           xFract="0.56552937"
                           y3="2.26299"
                           yFract="0.6249175"
                           z3="2.17852"
                           zFract="0.60159138"/>
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                           id="a4"
                           x3="2.05383"
                           xFract="0.56715863"
                           y3="0.4092"
                           yFract="0.11299928"
                           z3="0.40874"
                           zFract="0.11287225"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.25681"
                           xFract="0.07091727"
                           y3="2.25584"
                           yFract="0.62294305"
                           z3="0.38283"
                           zFract="0.10571729"/>
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                           x3="0.25122"
                           xFract="0.06937361"
                           y3="0.44197"
                           yFract="0.12204861"
                           z3="2.12926"
                           zFract="0.58798839"/>
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                           x3="2.04857"
                           xFract="0.5657061"
                           y3="2.24885"
                           yFract="0.62101279"
                           z3="2.19019"
                           zFract="0.60481401"/>
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                           id="a4"
                           x3="2.05486"
                           xFract="0.56744306"
                           y3="0.40981"
                           yFract="0.11316773"
                           z3="0.40259"
                           zFract="0.11117395"/>
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                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.07128454"
                           y3="2.25359"
                           yFract="0.62232172"
                           z3="0.3900"
                           zFract="0.10769726"/>
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                           xFract="0.0697326"
                           y3="0.43231"
                           yFract="0.11938103"
                           z3="2.1238"
                           zFract="0.58648062"/>
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                           x3="2.04937"
                           xFract="0.56592702"
                           y3="2.23439"
                           yFract="0.6170197"
                           z3="2.20217"
                           zFract="0.60812225"/>
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                           x3="2.0560"
                           xFract="0.56775787"
                           y3="0.41072"
                           yFract="0.11341902"
                           z3="0.39585"
                           zFract="0.10931272"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="2.11897"
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                           xFract="0.56810582"
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                           yFract="0.11373383"
                           z3="0.38859"
                           zFract="0.10730789"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26043"
                           xFract="0.07191692"
                           y3="2.24836"
                           yFract="0.62087747"
                           z3="0.4036"
                           zFract="0.11145286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.25488"
                           xFract="0.0703843"
                           y3="0.41254"
                           yFract="0.11392161"
                           z3="2.11483"
                           zFract="0.58400359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.05149"
                           xFract="0.56651245"
                           y3="2.20472"
                           yFract="0.60882643"
                           z3="2.22673"
                           zFract="0.61490442"/>
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                           id="a4"
                           x3="2.05865"
                           xFract="0.56848966"
                           y3="0.41314"
                           yFract="0.1140873"
                           z3="0.38089"
                           zFract="0.10518156"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26139"
                           xFract="0.07218202"
                           y3="2.24532"
                           yFract="0.62003799"
                           z3="0.40999"
                           zFract="0.11321744"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.25595"
                           xFract="0.07067978"
                           y3="0.4024"
                           yFract="0.11112148"
                           z3="2.1114"
                           zFract="0.5830564"/>
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                           id="a3"
                           x3="2.05281"
                           xFract="0.56687696"
                           y3="2.18964"
                           yFract="0.60466213"
                           z3="2.23914"
                           zFract="0.6183314"/>
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                           id="a4"
                           x3="2.06016"
                           xFract="0.56890664"
                           y3="0.41447"
                           yFract="0.11445457"
                           z3="0.37282"
                           zFract="0.10295306"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26222"
                           xFract="0.07241122"
                           y3="2.24196"
                           yFract="0.61911013"
                           z3="0.41611"
                           zFract="0.11490745"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.25695"
                           xFract="0.07095593"
                           y3="0.39209"
                           yFract="0.10827441"
                           z3="2.10874"
                           zFract="0.58232185"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.05432"
                           xFract="0.56729394"
                           y3="2.17447"
                           yFract="0.60047298"
                           z3="2.25151"
                           zFract="0.62174734"/>
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                           id="a4"
                           x3="2.0618"
                           xFract="0.56935952"
                           y3="0.41577"
                           yFract="0.11481356"
                           z3="0.36448"
                           zFract="0.10064999"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26294"
                           xFract="0.07261005"
                           y3="2.23826"
                           yFract="0.61808839"
                           z3="0.42193"
                           zFract="0.11651463"/>
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                           id="a2"
                           x3="0.2579"
                           xFract="0.07121827"
                           y3="0.3816"
                           yFract="0.10537763"
                           z3="2.10686"
                           zFract="0.5818027"/>
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                           id="a3"
                           x3="2.05602"
                           xFract="0.56776339"
                           y3="2.15931"
                           yFract="0.5962866"
                           z3="2.26372"
                           zFract="0.62511909"/>
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                           id="a4"
                           x3="2.06356"
                           xFract="0.56984554"
                           y3="0.41693"
                           yFract="0.1151339"
                           z3="0.35599"
                           zFract="0.09830551"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26355"
                           xFract="0.0727785"
                           y3="2.23418"
                           yFract="0.61696171"
                           z3="0.42744"
                           zFract="0.1180362"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.25879"
                           xFract="0.07146404"
                           y3="0.37091"
                           yFract="0.10242562"
                           z3="2.10579"
                           zFract="0.58150722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0579"
                           xFract="0.56828255"
                           y3="2.14425"
                           yFract="0.59212783"
                           z3="2.27564"
                           zFract="0.62841076"/>
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                           id="a4"
                           x3="2.06544"
                           xFract="0.5703647"
                           y3="0.41784"
                           yFract="0.11538519"
                           z3="0.34747"
                           zFract="0.09595274"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26406"
                           xFract="0.07291933"
                           y3="2.22971"
                           yFract="0.61572733"
                           z3="0.43265"
                           zFract="0.11947492"/>
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                           x3="0.25964"
                           xFract="0.07169876"
                           y3="0.36004"
                           yFract="0.0994239"
                           z3="2.10555"
                           zFract="0.58144095"/>
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                           id="a3"
                           x3="2.05996"
                           xFract="0.56885141"
                           y3="2.12938"
                           yFract="0.58802152"
                           z3="2.28715"
                           zFract="0.63158921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06744"
                           xFract="0.57091699"
                           y3="0.41838"
                           yFract="0.11553431"
                           z3="0.33906"
                           zFract="0.09363034"/>
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                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.26448"
                           xFract="0.07303531"
                           y3="2.22481"
                           yFract="0.61437422"
                           z3="0.43755"
                           zFract="0.12082804"/>
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                           id="a2"
                           x3="0.26045"
                           xFract="0.07192244"
                           y3="0.34897"
                           yFract="0.09636696"
                           z3="2.10615"
                           zFract="0.58160663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.06219"
                           xFract="0.56946722"
                           y3="2.11478"
                           yFract="0.58398978"
                           z3="2.29811"
                           zFract="0.63461578"/>
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                           id="a4"
                           x3="2.06955"
                           xFract="0.57149966"
                           y3="0.4184"
                           yFract="0.11553983"
                           z3="0.33089"
                           zFract="0.09137422"/>
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                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.07313196"
                           y3="2.21943"
                           yFract="0.61288855"
                           z3="0.44214"
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                           x3="0.26125"
                           xFract="0.07214336"
                           y3="0.33769"
                           yFract="0.09325202"
                           z3="2.10761"
                           zFract="0.58200981"/>
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                           x3="2.0646"
                           xFract="0.57013273"
                           y3="2.10055"
                           yFract="0.58006021"
                           z3="2.30839"
                           zFract="0.63745457"/>
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                           id="a4"
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                           xFract="0.57211271"
                           y3="0.41778"
                           yFract="0.11536862"
                           z3="0.32312"
                           zFract="0.08922856"/>
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                     <scalar units="unit:dalton">254.184</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.07236151"
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                           yFract="0.09007909"
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                           x3="2.07409"
                           xFract="0.57275337"
                           y3="0.41635"
                           yFract="0.11497373"
                           z3="0.3159"
                           zFract="0.08723478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26538"
                           xFract="0.07328384"
                           y3="2.20709"
                           yFract="0.60948089"
                           z3="0.45044"
                           zFract="0.12438758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.26285"
                           xFract="0.07258519"
                           y3="0.31448"
                           yFract="0.08684265"
                           z3="2.11313"
                           zFract="0.58353414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0699"
                           xFract="0.57159631"
                           y3="2.07357"
                           yFract="0.57260977"
                           z3="2.32633"
                           zFract="0.64240864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0765"
                           xFract="0.57341888"
                           y3="0.41397"
                           yFract="0.1143165"
                           z3="0.30939"
                           zFract="0.08543707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Cu4">
                     <atomArray count="4" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">254.184</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
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                            dictRef="v:efermi"
                            size="163"
                            units="nonsi:electronvolt">3.7047 3.7041 3.7024 3.7009 3.6992 3.6985 3.6976 3.6966 3.6957 3.6951 3.6946 3.6945 3.6948 3.6954 3.6959 3.6962 3.6962 3.6960 3.6954 3.6945 3.6935 3.6927 3.6923 3.6928 3.6945 3.6966 3.6986 3.6999 3.7009 3.7016 3.7026 3.7032 3.7033 3.7026 3.7017 3.7006 3.6998 3.6991 3.6985 3.6980 3.6977 3.6973 3.6972 3.6970 3.6970 3.6969 3.6971 3.6971 3.6974 3.6975 3.6980 3.6983 3.6990 3.6993 3.7002 3.7008 3.7018 3.7026 3.7035 3.7038 3.7037 3.7027 3.7015 3.7001 3.6994 3.6986 3.6977 3.6959 3.6948 3.6945 3.6958 3.6979 3.7009 3.7039 3.7065 3.7086 3.7097 3.7100 3.7093 3.7077 3.7053 3.7022 3.6992 3.6969 3.6957 3.6960 3.6972 3.6987 3.6998 3.7006 3.7011 3.7016 3.7018 3.7017 3.7011 3.7005 3.6998 3.6995 3.6993 3.6992 3.6990 3.6987 3.6983 3.6979 3.6974 3.6972 3.6970 3.6971 3.6970 3.6970 3.6966 3.6965 3.6962 3.6965 3.6969 3.6980 3.6988 3.6995 3.6992 3.6985 3.6984 3.6994 3.7004 3.7007 3.6997 3.6980 3.6968 3.6961 3.6955 3.6950 3.6941 3.6932 3.6923 3.6917 3.6916 3.6920 3.6928 3.6940 3.6953 3.6966 3.6977 3.6985 3.6987 3.6987 3.6986 3.6989 3.6997 3.7010 3.7022 3.7029 3.7028 3.7020 3.7010 3.7000 3.6989 3.6979 3.6964 3.6953 3.6941 3.6934 3.6927 3.6922 3.6920</array>
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                            dictRef="cc:deltaEnergy"
                            size="162"
                            units="nonsi:electronvolt">-0.1925498E-02 -0.5314383E-02 -0.8739084E-02 -0.1179352E-01 -0.1447096E-01 -0.1673011E-01 -0.1831609E-01 -0.1926701E-01 -0.1948970E-01 -0.1898396E-01 -0.1775487E-01 -0.1580944E-01 -0.1327343E-01 -0.1024914E-01 -0.6802795E-02 -0.3122496E-02 0.6794490E-03 0.4398857E-02 0.8002660E-02 0.1119554E-01 0.1361814E-01 0.1560704E-01 0.1680024E-01 0.1694058E-01 0.1615072E-01 0.1447743E-01 0.1211749E-01 0.9296681E-02 0.6227691E-02 0.3434090E-02 0.1161780E-02 -0.4985434E-03 -0.1573518E-02 -0.2001758E-02 -0.2115350E-02 -0.1880301E-02 -0.1371529E-02 -0.8025675E-03 -0.2317346E-03 0.2295612E-03 0.6188620E-03 0.9069786E-03 0.1065529E-02 0.1121108E-02 0.1163102E-02 0.1136483E-02 0.1121670E-02 0.1141377E-02 0.1209997E-02 0.1324544E-02 0.1510041E-02 0.1769951E-02 0.2028058E-02 0.2302302E-02 0.2555686E-02 0.2749641E-02 0.2778984E-02 0.2523007E-02 0.1936937E-02 0.9869144E-03 -0.4852653E-03 -0.2578979E-02 -0.5366986E-02 -0.8911113E-02 -0.1300832E-01 -0.1748694E-01 -0.2216499E-01 -0.2645080E-01 -0.2977171E-01 -0.3180935E-01 -0.3201493E-01 -0.2987567E-01 -0.2544947E-01 -0.1917962E-01 -0.1143844E-01 -0.2957151E-02 0.5736690E-02 0.1381009E-01 0.2064552E-01 0.2583076E-01 0.2918541E-01 0.3060717E-01 0.3049928E-01 0.2899905E-01 0.2642337E-01 0.2307317E-01 0.1932681E-01 0.1539250E-01 0.1146043E-01 0.7611384E-02 0.4163226E-02 0.1002876E-02 -0.1699941E-02 -0.3857962E-02 -0.5616976E-02 -0.6929399E-02 -0.7775285E-02 -0.8095588E-02 -0.8094361E-02 -0.7767258E-02 -0.7138683E-02 -0.6294448E-02 -0.5249098E-02 -0.4095491E-02 -0.2917334E-02 -0.1735694E-02 -0.6055891E-03 0.2944902E-03 0.1108527E-02 0.1727233E-02 0.2046940E-02 0.2110305E-02 0.2005606E-02 0.1609111E-02 0.8311347E-03 -0.1119547E-03 -0.1333020E-02 -0.2724143E-02 -0.4363178E-02 -0.6022194E-02 -0.7540052E-02 -0.8845601E-02 -0.9630679E-02 -0.9813812E-02 -0.9231514E-02 -0.7895746E-02 -0.6322669E-02 -0.4179420E-02 -0.2097966E-02 -0.8498775E-04 0.1892854E-02 0.3514916E-02 0.4821801E-02 0.5972112E-02 0.6939326E-02 0.7716484E-02 0.8378200E-02 0.9031934E-02 0.9451576E-02 0.9719479E-02 0.9897062E-02 0.9867329E-02 0.9631245E-02 0.9166224E-02 0.8478786E-02 0.7513020E-02 0.6356642E-02 0.4973694E-02 0.3291281E-02 0.1339781E-02 -0.6849176E-03 -0.2816376E-02 -0.5122349E-02 -0.7545556E-02 -0.1011707E-01 -0.1285854E-01 -0.1556410E-01 -0.1796669E-01 -0.2001044E-01 -0.2148184E-01 -0.2214133E-01 -0.2175066E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">3.621262</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.26538"
                        xFract="0.07328384"
                        y3="2.20709"
                        yFract="0.60948089"
                        z3="0.45044"
                        zFract="0.12438758"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.26285"
                        xFract="0.07258519"
                        y3="0.31448"
                        yFract="0.08684265"
                        z3="2.11313"
                        zFract="0.58353414"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.0699"
                        xFract="0.57159631"
                        y3="2.07357"
                        yFract="0.57260977"
                        z3="2.32633"
                        zFract="0.64240864"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.0765"
                        xFract="0.57341888"
                        y3="0.41397"
                        yFract="0.1143165"
                        z3="0.30939"
                        zFract="0.08543707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
               </bondArray>
               <formula concise="Cu4">
                  <atomArray count="4" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.184</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/4Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4/rA:4CuCuCuCu/rB:s1;s1s2;s1s2s3;/rC:;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
