data_REGYOT_cation_relaxed _audit_creation_date 2017-08-02 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 29.4682 _cell_length_b 29.4503 _cell_length_c 29.3193 _cell_angle_alpha 59.9439 _cell_angle_beta 60.1206 _cell_angle_gamma 59.9537 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Cu1 Cu 0.54823 0.44699 0.07903 0.00000 Uiso 1.00 Cu2 Cu 0.44858 0.54721 0.91962 0.00000 Uiso 1.00 Cu3 Cu 0.07681 0.91889 0.54936 0.00000 Uiso 1.00 Cu4 Cu 0.91984 0.07503 0.44979 0.00000 Uiso 1.00 Cu5 Cu 0.54885 0.07571 0.92091 0.00000 Uiso 1.00 Cu6 Cu 0.44768 0.91827 0.07840 0.00000 Uiso 1.00 Cu7 Cu 0.07546 0.54607 0.45083 0.00000 Uiso 1.00 Cu8 Cu 0.92114 0.44749 0.54869 0.00000 Uiso 1.00 Cu9 Cu 0.54902 0.91615 0.44858 0.00000 Uiso 1.00 Cu10 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O601 O 0.54507 0.06906 0.86130 0.00000 Uiso 1.00 O602 O 0.59028 0.87153 0.05841 0.00000 Uiso 1.00 O603 O 0.51675 0.85790 0.07160 0.00000 Uiso 1.00 O604 O 0.87086 0.59135 0.47196 0.00000 Uiso 1.00 O605 O 0.85747 0.51743 0.54656 0.00000 Uiso 1.00 O606 O 0.05759 0.46907 0.59482 0.00000 Uiso 1.00 O607 O 0.07075 0.54334 0.52068 0.00000 Uiso 1.00 Li608 Li 0.35399 0.04979 0.64520 0.00000 Uiso 1.00 Li609 Li 0.84516 0.46147 0.14954 0.00000 Uiso 1.00 Li610 Li 0.03298 0.64739 0.34842 0.00000 Uiso 1.00 Li611 Li 0.45666 0.14652 0.85108 0.00000 Uiso 1.00 Li612 Li 0.84818 0.14769 0.53729 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Cu1 O512 1.906 . S Cu1 O543 1.882 . S Cu1 O562 1.913 . S Cu1 O589 1.883 . S Cu2 O514 1.929 . S Cu2 O541 1.889 . S Cu2 O560 1.914 . S Cu2 O591 1.888 . S Cu3 O516 1.990 . S Cu3 O537 1.953 . S Cu3 O566 1.982 . S Cu3 O587 1.955 . S Cu4 O518 1.982 . S Cu4 O539 1.959 . S Cu4 O564 1.987 . S Cu4 O585 1.951 . S Cu5 O520 1.945 . S Cu5 O555 1.918 . S Cu5 O570 1.948 . S Cu5 O601 1.914 . S Cu6 O522 1.936 . S Cu6 O553 1.907 . S Cu6 O568 1.936 . S Cu6 O603 1.916 . S Cu7 O524 1.969 . S Cu7 O557 1.967 . S Cu7 O574 1.985 . S Cu7 O607 1.945 . S Cu8 O526 1.986 . S Cu8 O559 1.949 . S Cu8 O572 1.968 . S Cu8 O605 1.971 . S Cu9 O528 1.879 . S Cu9 O545 1.837 . S Cu9 O578 1.843 . S Cu9 O595 1.847 . S Cu10 O530 1.841 . S Cu10 O547 1.841 . S Cu10 O576 1.879 . S Cu10 O593 1.829 . S Cu11 O532 1.853 . S Cu11 O551 1.893 . S Cu11 O582 1.925 . S Cu11 O597 1.834 . S Cu12 O534 1.902 . S Cu12 O549 1.820 . S Cu12 O580 1.828 . S Cu12 O599 1.880 . S Cu13 O519 1.984 1_565 S Cu13 O536 2.030 . S Cu13 O565 2.016 1_455 S Cu13 O586 1.988 . S Cu14 O517 2.019 1_655 S Cu14 O538 1.997 . S Cu14 O567 1.989 1_545 S Cu14 O584 2.026 . S Cu15 O513 1.923 1_556 S Cu15 O540 1.931 . S Cu15 O563 1.916 . S Cu15 O590 1.929 . S Cu16 O515 1.911 . S Cu16 O542 1.930 . S Cu16 O561 1.915 1_554 S Cu16 O588 1.940 . S Cu17 O531 1.853 1_565 S Cu17 O544 1.869 . S Cu17 O577 1.853 . S Cu17 O594 1.884 . S Cu18 O529 1.851 . S Cu18 O546 1.894 . S Cu18 O579 1.856 1_545 S Cu18 O592 1.874 . S Cu19 O533 1.874 1_655 S Cu19 O548 1.868 . S Cu19 O583 1.822 1_554 S Cu19 O598 1.916 . S Cu20 O535 1.845 1_556 S Cu20 O550 1.904 . S Cu20 O581 1.893 1_455 S Cu20 O596 1.861 . S Cu21 O521 1.948 1_565 S Cu21 O552 1.929 . S Cu21 O571 1.899 1_554 S Cu21 O602 1.960 . S Cu22 O523 1.908 1_556 S Cu22 O554 1.956 . S Cu22 O569 1.954 1_545 S Cu22 O600 1.926 . S Cu23 O527 1.926 . S Cu23 O556 1.989 . S Cu23 O573 1.978 1_455 S Cu23 O606 1.952 . S Cu24 O525 1.970 1_655 S Cu24 O558 1.950 . S Cu24 O575 1.921 . S Cu24 O604 1.984 . S H25 C172 1.097 . S H26 C175 1.090 . S H27 C176 1.092 . S H28 C179 1.097 . S H29 C182 1.090 . S H31 C183 1.092 1_556 S H32 C186 1.098 . S H33 C189 1.088 . S H34 C190 1.093 1_565 S H35 C193 1.098 . S H36 C196 1.089 . S H37 C197 1.093 1_655 S H38 C200 1.097 . S H39 C203 1.090 . S H40 C204 1.094 1_556 S H41 C207 1.097 . S H42 C210 1.093 . S H43 C211 1.093 1_565 S H44 C214 1.098 . S H45 C217 1.089 . S H46 C218 1.094 . S H47 C221 1.098 . S H48 C224 1.092 . S H49 C225 1.093 1_655 S H50 C228 1.096 . S H51 C231 1.092 . S H52 C232 1.092 1_565 S H53 C235 1.095 . S H54 C238 1.093 . S H55 C239 1.091 . S H56 C242 1.096 . S H57 C245 1.092 . S H58 C246 1.092 1_556 S H59 C249 1.096 . S H60 C252 1.094 . S H61 C253 1.092 1_655 S H62 C256 1.098 . S H63 C259 1.090 . S H64 C260 1.093 . S H65 C263 1.097 . S H66 C266 1.091 . S H67 C267 1.094 . S H68 C270 1.097 . S H69 C273 1.092 . S H70 C274 1.093 . S H71 C277 1.096 . S H72 C280 1.093 . S H73 C281 1.093 . S H74 C284 1.095 . S H75 C287 1.094 . S H76 C288 1.091 . S H77 C291 1.097 . S H78 C294 1.090 . S H79 C295 1.092 . S H80 C298 1.096 . S H81 C301 1.093 . S H82 C302 1.090 . S H83 C305 1.097 . S H84 C308 1.091 . S H85 C309 1.093 . S H86 C312 1.098 . S H87 C315 1.089 . S H88 C316 1.093 . S H89 C319 1.098 . S H90 C322 1.089 . S H91 C323 1.093 . S H92 C326 1.098 . S H93 C329 1.089 . S H94 C330 1.095 . S H95 C333 1.098 . S H96 C336 1.088 . S H97 C337 1.092 . S H98 C340 1.096 . S H99 C343 1.089 . S H100 C344 1.092 . S H101 C347 1.097 . S H102 C350 1.090 . S H103 C351 1.092 1_554 S H104 C354 1.099 . S H105 C357 1.088 . S H106 C358 1.094 1_545 S H107 C361 1.098 . S H108 C364 1.089 . S H109 C365 1.092 1_455 S H110 C368 1.098 . S H111 C371 1.091 . S H112 C372 1.093 1_554 S H113 C375 1.097 . S H114 C378 1.093 . S H115 C379 1.093 1_545 S H116 C382 1.098 . S H117 C385 1.089 . S H118 C386 1.093 . S H119 C389 1.098 . S H120 C392 1.092 . S H121 C393 1.093 1_455 S H122 C396 1.097 . S H123 C399 1.093 . S H124 C400 1.092 1_545 S H125 C403 1.096 . S H126 C406 1.093 . S H127 C407 1.091 . S H128 C410 1.097 . S H129 C413 1.092 . S H130 C414 1.092 1_554 S H131 C417 1.096 . S H132 C420 1.094 . S H133 C421 1.092 1_455 S H134 C424 1.098 . S H135 C427 1.090 . S H136 C428 1.095 . S H137 C431 1.097 . S H138 C434 1.091 . S H139 C435 1.094 . S H140 C438 1.097 . S H141 C441 1.092 . S H142 C442 1.093 . S H143 C445 1.097 . S H144 C448 1.093 . S H145 C449 1.093 . S H146 C452 1.095 . S H147 C455 1.094 . S H148 C456 1.092 . S H149 C459 1.097 . S H150 C462 1.091 . S H151 C463 1.091 . S H152 C466 1.095 . S H153 C469 1.092 . S H154 C470 1.092 . S H155 C473 1.097 . S H156 C476 1.091 . S H157 C477 1.092 . S H158 C480 1.098 . S H159 C483 1.088 . S H160 C484 1.093 . S H161 C487 1.098 . S H162 C490 1.090 . S H163 C491 1.093 . S H164 C494 1.099 . S H165 C497 1.088 . S H166 C498 1.094 . S H167 C501 1.098 . S H168 C504 1.088 . S H169 C505 1.093 . S C170 C171 1.483 . S C170 O512 1.255 . D C170 O513 1.249 . S C171 C172 1.386 . D C171 C176 1.400 . S C172 C173 1.406 . S C173 C174 1.409 . S C173 C202 1.457 . D C174 C175 1.409 . S C174 C229 1.456 . D C175 C176 1.382 . D C177 C178 1.482 . S C177 O514 1.252 1_554 D C177 O515 1.254 . S C178 C179 1.386 . S C178 C183 1.402 . D C179 C180 1.407 . D C180 C181 1.409 . S C180 C216 1.456 . S C181 C182 1.409 . D C181 C250 1.457 . S C182 C183 1.384 . S C183 H31 1.092 1_554 S C184 C185 1.496 . S C184 O516 1.249 1_545 D C184 O517 1.245 . S C185 C186 1.385 . S C185 C190 1.400 . D C186 C187 1.407 . D C187 C188 1.407 . S C187 C223 1.454 . S C188 C189 1.408 . D C188 C236 1.457 . S C189 C190 1.385 . S C190 H34 1.093 1_545 S C191 C192 1.493 . S C191 O518 1.247 1_455 D C191 O519 1.246 . S C192 C193 1.385 . S C192 C197 1.400 . D C193 C194 1.407 . D C194 C195 1.408 . S C194 C209 1.454 . S C195 C196 1.408 . D C195 C243 1.456 . S C196 C197 1.383 . S C197 H37 1.093 1_455 S C198 C199 1.487 . S C198 O520 1.250 1_554 D C198 O521 1.249 . S C199 C200 1.386 . D C199 C204 1.400 . S C200 C201 1.407 . S C201 C202 1.409 . S C201 C230 1.454 . D C202 C203 1.408 . S C203 C204 1.383 . D C204 H40 1.094 1_554 S C205 C206 1.481 . S C205 O522 1.251 1_545 D C205 O523 1.250 . S C206 C207 1.386 . S C206 C211 1.401 . D C207 C208 1.407 . D C208 C209 1.410 . S C208 C244 1.455 . S C209 C210 1.409 . D C210 C211 1.381 . S C211 H43 1.093 1_545 S C212 C213 1.488 . S C212 O524 1.248 . D C212 O525 1.246 . S C213 C214 1.384 . S C213 C218 1.399 . D C214 C215 1.407 . D C215 C216 1.408 . S C215 C251 1.454 . S C216 C217 1.408 . D C217 C218 1.382 . S C219 C220 1.487 . S C219 O526 1.247 1_455 D C219 O527 1.249 . S C220 C221 1.384 . D C220 C225 1.400 . S C221 C222 1.407 . S C222 C223 1.410 . D C222 C237 1.453 . S C223 C224 1.408 . S C224 C225 1.382 . D C225 H49 1.093 1_455 S C226 C227 1.473 . S C226 O528 1.253 1_545 S C226 O529 1.255 . D C227 C228 1.388 . D C227 C232 1.402 . S C228 C229 1.405 . S C229 C230 1.410 . S C230 C231 1.410 . S C231 C232 1.381 . D C232 H52 1.092 1_545 S C233 C234 1.467 . S C233 O530 1.260 . S C233 O531 1.255 . D C234 C235 1.389 . S C234 C239 1.402 . D C235 C236 1.404 . D C236 C237 1.411 . S C237 C238 1.411 . D C238 C239 1.380 . S C240 C241 1.473 . S C240 O532 1.254 1_554 S C240 O533 1.257 . D C241 C242 1.387 . S C241 C246 1.403 . D C242 C243 1.405 . D C243 C244 1.410 . S C244 C245 1.410 . D C245 C246 1.382 . S C246 H58 1.092 1_554 S C247 C248 1.474 . S C247 O534 1.255 1_455 S C247 O535 1.257 . D C248 C249 1.389 . S C248 C253 1.402 . D C249 C250 1.405 . D C250 C251 1.410 . S C251 C252 1.410 . D C252 C253 1.381 . S C253 H61 1.092 1_455 S C254 C255 1.496 . S C254 O536 1.243 . D C254 O537 1.250 . S C255 C256 1.385 . S C255 C260 1.400 . D C256 C257 1.408 . D C257 C258 1.409 . S C257 C286 1.454 . S C258 C259 1.408 . D C258 C313 1.455 . S C259 C260 1.383 . S C261 C262 1.493 . S C261 O538 1.246 . D C261 O539 1.249 . S C262 C263 1.384 . S C262 C267 1.400 . D C263 C264 1.407 . D C264 C265 1.409 . S C264 C300 1.454 . S C265 C266 1.408 . D C265 C334 1.455 . S C266 C267 1.384 . S C268 C269 1.481 . S C268 O540 1.249 . D C268 O541 1.255 . S C269 C270 1.386 . S C269 C274 1.402 . D C270 C271 1.407 . D C271 C272 1.410 . S C271 C307 1.456 . S C272 C273 1.409 . D C272 C320 1.454 . S C273 C274 1.382 . S C275 C276 1.480 . S C275 O542 1.250 . D C275 O543 1.256 . S C276 C277 1.387 . S C276 C281 1.402 . D C277 C278 1.407 . D C278 C279 1.409 . S C278 C293 1.456 . S C279 C280 1.409 . D C279 C327 1.455 . S C280 C281 1.381 . S C282 C283 1.470 . S C282 O544 1.255 . D C282 O545 1.259 . S C283 C284 1.388 . S C283 C288 1.404 . D C284 C285 1.405 . D C285 C286 1.411 . S C285 C314 1.456 . S C286 C287 1.410 . D C287 C288 1.381 . S C289 C290 1.472 . S C289 O546 1.251 . D C289 O547 1.260 . S C290 C291 1.387 . D C290 C295 1.402 . S C291 C292 1.406 . S C292 C293 1.410 . D C292 C328 1.456 . S C293 C294 1.409 . S C294 C295 1.381 . D C296 C297 1.469 . S C296 O548 1.256 . D C296 O549 1.262 . S C297 C298 1.387 . S C297 C302 1.404 . D C298 C299 1.404 . D C299 C300 1.411 . S C299 C335 1.456 . S C300 C301 1.411 . D C301 C302 1.381 . S C303 C304 1.479 . S C303 O550 1.255 . D C303 O551 1.255 . S C304 C305 1.387 . S C304 C309 1.403 . D C305 C306 1.406 . D C306 C307 1.410 . S C306 C321 1.457 . S C307 C308 1.410 . D C308 C309 1.383 . S C310 C311 1.482 . S C310 O552 1.248 . S C310 O553 1.252 . D C311 C312 1.385 . S C311 C316 1.400 . D C312 C313 1.406 . D C313 C314 1.408 . S C314 C315 1.409 . D C315 C316 1.381 . S C317 C318 1.485 . S C317 O554 1.247 . S C317 O555 1.251 . D C318 C319 1.385 . S C318 C323 1.401 . D C319 C320 1.407 . D C320 C321 1.409 . S C321 C322 1.408 . D C322 C323 1.383 . S C324 C325 1.491 . S C324 O556 1.245 . S C324 O557 1.248 . D C325 C326 1.384 . S C325 C330 1.399 . D C326 C327 1.406 . D C327 C328 1.408 . S C328 C329 1.408 . D C329 C330 1.383 . S C331 C332 1.486 . S C331 O558 1.248 . S C331 O559 1.248 . D C332 C333 1.384 . S C332 C337 1.399 . D C333 C334 1.405 . D C334 C335 1.408 . S C335 C336 1.409 . D C336 C337 1.382 . S C338 C339 1.482 . S C338 O560 1.253 . D C338 O561 1.250 . S C339 C340 1.387 . D C339 C344 1.401 . S C340 C341 1.406 . S C341 C342 1.409 . S C341 C370 1.456 . D C342 C343 1.409 . S C342 C397 1.456 . D C343 C344 1.383 . D C345 C346 1.481 . S C345 O562 1.255 1_556 D C345 O563 1.251 . S C346 C347 1.387 . D C346 C351 1.402 . S C347 C348 1.406 . S C348 C349 1.409 . S C348 C384 1.456 . D C349 C350 1.409 . S C349 C418 1.457 . D C350 C351 1.383 . D C351 H103 1.092 1_556 S C352 C353 1.495 . S C352 O564 1.249 1_565 D C352 O565 1.245 . S C353 C354 1.384 . S C353 C358 1.399 . D C354 C355 1.407 . D C355 C356 1.407 . S C355 C391 1.455 . S C356 C357 1.409 . D C356 C404 1.457 . S C357 C358 1.384 . S C358 H106 1.094 1_565 S C359 C360 1.493 . S C359 O566 1.248 1_655 D C359 O567 1.246 . S C360 C361 1.384 . S C360 C365 1.400 . D C361 C362 1.407 . D C362 C363 1.408 . S C362 C377 1.455 . S C363 C364 1.408 . D C363 C411 1.456 . S C364 C365 1.383 . S C365 H109 1.092 1_655 S C366 C367 1.486 . S C366 O568 1.252 1_556 D C366 O569 1.248 . S C367 C368 1.385 . D C367 C372 1.400 . S C368 C369 1.407 . S C369 C370 1.409 . S C369 C398 1.454 . D C370 C371 1.408 . S C371 C372 1.384 . D C372 H112 1.093 1_556 S C373 C374 1.482 . S C373 O570 1.250 1_565 D C373 O571 1.252 . S C374 C375 1.386 . S C374 C379 1.401 . D C375 C376 1.407 . D C376 C377 1.410 . S C376 C412 1.456 . S C377 C378 1.408 . D C378 C379 1.382 . S C379 H115 1.093 1_565 S C380 C381 1.489 . S C380 O572 1.248 . D C380 O573 1.245 . S C381 C382 1.385 . D C381 C386 1.399 . S C382 C383 1.406 . S C383 C384 1.408 . S C383 C419 1.454 . D C384 C385 1.408 . S C385 C386 1.383 . D C387 C388 1.486 . S C387 O574 1.246 1_655 D C387 O575 1.250 . S C388 C389 1.384 . D C388 C393 1.400 . S C389 C390 1.407 . S C390 C391 1.409 . D C390 C405 1.453 . S C391 C392 1.408 . S C392 C393 1.382 . D C393 H121 1.093 1_655 S C394 C395 1.472 . S C394 O576 1.254 1_565 S C394 O577 1.256 . D C395 C396 1.388 . D C395 C400 1.402 . S C396 C397 1.405 . S C397 C398 1.411 . S C398 C399 1.409 . S C399 C400 1.382 . D C400 H124 1.092 1_565 S C401 C402 1.467 . S C401 O578 1.259 . S C401 O579 1.255 . D C402 C403 1.387 . S C402 C407 1.403 . D C403 C404 1.403 . D C404 C405 1.410 . S C405 C406 1.411 . D C406 C407 1.381 . S C408 C409 1.472 . S C408 O580 1.261 1_556 S C408 O581 1.252 . D C409 C410 1.387 . S C409 C414 1.404 . D C410 C411 1.406 . D C411 C412 1.410 . S C412 C413 1.410 . D C413 C414 1.382 . S C414 H130 1.092 1_556 S C415 C416 1.474 . S C415 O582 1.250 1_655 S C415 O583 1.262 . D C416 C417 1.388 . D C416 C421 1.402 . S C417 C418 1.406 . S C418 C419 1.410 . S C419 C420 1.410 . S C420 C421 1.381 . D C421 H133 1.092 1_655 S C422 C423 1.494 . S C422 O584 1.244 . D C422 O585 1.250 . S C423 C424 1.385 . D C423 C428 1.399 . S C424 C425 1.407 . S C425 C426 1.410 . S C425 C454 1.454 . D C426 C427 1.408 . S C426 C481 1.456 . D C427 C428 1.383 . D C429 C430 1.491 . S C429 O586 1.246 . D C429 O587 1.249 . S C430 C431 1.385 . S C430 C435 1.400 . D C431 C432 1.407 . D C432 C433 1.408 . S C432 C468 1.454 . S C433 C434 1.409 . D C433 C502 1.455 . S C434 C435 1.383 . S C436 C437 1.482 . S C436 O588 1.249 . D C436 O589 1.256 . S C437 C438 1.387 . S C437 C442 1.402 . D C438 C439 1.408 . D C439 C440 1.409 . S C439 C475 1.457 . S C440 C441 1.410 . D C440 C488 1.455 . S C441 C442 1.382 . S C443 C444 1.480 . S C443 O590 1.251 . D C443 O591 1.254 . S C444 C445 1.387 . D C444 C449 1.402 . S C445 C446 1.406 . S C446 C447 1.410 . S C446 C461 1.455 . D C447 C448 1.408 . S C447 C495 1.455 . D C448 C449 1.382 . D C450 C451 1.469 . S C450 O592 1.253 . D C450 O593 1.262 . S C451 C452 1.388 . D C451 C456 1.404 . S C452 C453 1.405 . S C453 C454 1.411 . S C453 C482 1.456 . D C454 C455 1.410 . S C455 C456 1.381 . D C457 C458 1.472 . S C457 O594 1.254 . D C457 O595 1.257 . S C458 C459 1.387 . D C458 C463 1.402 . S C459 C460 1.406 . S C460 C461 1.409 . S C460 C496 1.456 . D C461 C462 1.410 . S C462 C463 1.382 . D C464 C465 1.471 . S C464 O596 1.256 . D C464 O597 1.258 . S C465 C466 1.388 . S C465 C470 1.402 . D C466 C467 1.405 . D C467 C468 1.411 . S C467 C503 1.455 . S C468 C469 1.411 . D C469 C470 1.381 . S C471 C472 1.480 . S C471 O598 1.254 . D C471 O599 1.258 . S C472 C473 1.388 . D C472 C477 1.402 . S C473 C474 1.407 . S C474 C475 1.410 . D C474 C489 1.458 . S C475 C476 1.409 . S C476 C477 1.384 . D C478 C479 1.482 . S C478 O600 1.249 . S C478 O601 1.250 . D C479 C480 1.385 . D C479 C484 1.400 . S C480 C481 1.407 . S C481 C482 1.407 . S C482 C483 1.409 . S C483 C484 1.382 . D C485 C486 1.486 . S C485 O602 1.247 . S C485 O603 1.251 . D C486 C487 1.384 . S C486 C491 1.400 . D C487 C488 1.408 . D C488 C489 1.409 . S C489 C490 1.409 . D C490 C491 1.382 . S C492 C493 1.491 . S C492 O604 1.245 . S C492 O605 1.247 . D C493 C494 1.384 . D C493 C498 1.399 . S C494 C495 1.406 . S C495 C496 1.409 . S C496 C497 1.408 . S C497 C498 1.383 . D C499 C500 1.486 . S C499 O606 1.248 . S C499 O607 1.247 . D C500 C501 1.384 . S C500 C505 1.399 . D C501 C502 1.406 . D C502 C503 1.408 . S C503 C504 1.409 . D C504 C505 1.382 . S O513 Cu15 1.923 1_554 S O514 C177 1.252 1_556 D O516 C184 1.249 1_565 D O517 Cu14 2.019 1_455 S O518 C191 1.247 1_655 D O519 Cu13 1.984 1_545 S O520 C198 1.250 1_556 D O521 Cu21 1.948 1_545 S O522 C205 1.251 1_565 D O523 Cu22 1.908 1_554 S O525 Cu24 1.970 1_455 S O526 C219 1.247 1_655 D O528 C226 1.253 1_565 S O531 Cu17 1.853 1_545 S O532 C240 1.254 1_556 S O533 Cu19 1.874 1_455 S O534 C247 1.255 1_655 S O535 Cu20 1.845 1_554 S O561 Cu16 1.915 1_556 S O562 C345 1.255 1_554 D O564 C352 1.249 1_545 D O565 Cu13 2.016 1_655 S O566 C359 1.248 1_455 D O567 Cu14 1.989 1_565 S O568 C366 1.252 1_554 D O569 Cu22 1.954 1_565 S O570 C373 1.250 1_545 D O571 Cu21 1.899 1_556 S O573 Cu23 1.978 1_655 S O574 C387 1.246 1_455 D O576 C394 1.254 1_545 S O579 Cu18 1.856 1_565 S O580 C408 1.261 1_554 S O581 Cu20 1.893 1_655 S O582 C415 1.250 1_455 S O583 Cu19 1.822 1_556 S