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O340 O 0.78752 0.09008 0.32849 0.00000 Uiso 1.00 O341 O 0.25608 0.70678 0.95236 0.00000 Uiso 1.00 O342 O 0.24129 0.50675 0.96529 0.00000 Uiso 1.00 O343 O 0.19312 0.96425 0.21606 0.00000 Uiso 1.00 H345 H 0.84699 1.45585 0.45947 0.00000 Uiso 1.00 H351 H 1.17676 1.22471 0.61761 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 Mn1 N241 1.839 . S Mn1 N243 1.806 . S Mn1 N254 1.918 . S Mn1 O308 1.892 . S Mn1 O341 1.908 . S Mn2 N244 1.815 . S Mn2 N246 1.879 1_565 S Mn2 N247 1.785 . S Mn2 O310 2.054 1_565 S Mn2 O316 1.805 . S Mn2 O331 2.020 . S Mn3 N245 1.809 . S Mn3 N249 1.819 . S Mn3 N254 1.937 . S Mn3 N257 1.898 . S Mn3 O311 1.935 . S Mn3 O342 1.987 . S Mn4 C101 2.283 . S Mn4 N242 1.818 . S Mn4 N246 1.940 . S Mn4 N248 1.923 . S Mn4 O309 1.908 . S Mn4 O310 2.023 . S Mn4 O330 1.873 . S Mn5 N258 1.918 . S Mn5 N260 1.794 . S Mn5 N271 1.984 . S Mn5 O317 1.871 . S Mn5 O332 1.789 . S Mn6 N261 1.801 . S Mn6 N263 1.963 1_545 S Mn6 N264 1.771 . S Mn6 O319 1.913 1_545 S Mn6 O325 1.786 . S Mn6 O340 1.990 . S Mn7 N262 1.830 . S Mn7 N266 1.824 . S Mn7 N271 1.915 . S Mn7 N274 1.896 . S Mn7 O320 1.935 . S Mn8 N259 1.848 . S Mn8 N263 1.839 . S Mn8 N265 1.861 . S Mn8 O318 1.892 . S Mn8 O339 1.911 . S Mn9 C176 2.310 . S Mn9 N277 1.804 . S Mn9 N287 1.830 . S Mn9 O323 1.826 . S Mn9 O326 1.858 . S Mn9 O329 2.026 . S Mn10 N281 1.815 . S Mn10 O313 2.070 . S Mn10 O327 2.044 1_655 S Mn10 O328 1.908 1_655 S Mn10 O334 1.744 . S Mn11 N279 1.821 . S Mn11 N283 1.850 . S Mn11 N287 1.868 . S Mn11 N290 1.870 . S Mn11 O324 2.073 . S Mn12 C110 2.302 . S Mn12 N276 1.825 . S Mn12 O280 1.844 . S Mn12 N282 1.838 . S Mn12 O312 1.903 . S Mn12 O313 2.072 1_455 S Mn12 O327 2.025 . S Mn13 C205 2.289 . S Mn13 N291 1.967 . S Mn13 N293 1.810 . S Mn13 N304 1.936 . S Mn13 O314 1.856 . S Mn13 O335 1.874 . S Mn13 O338 2.049 . S Mn14 N294 1.809 . S Mn14 N297 1.810 . S Mn14 O322 1.977 . S Mn14 O337 1.922 1_455 S Mn14 O343 1.747 . S Mn15 N295 1.791 . S Mn15 N299 1.821 . S Mn15 N304 1.902 . S Mn15 N307 1.882 . S Mn15 O315 2.006 . S Mn15 O338 2.073 . S Mn16 C204 2.305 . S Mn16 N292 1.796 . S Mn16 N296 1.905 . S Mn16 N298 1.931 . S Mn16 O321 1.847 . S Mn16 O336 1.935 . S Mn16 O337 2.059 . S H17 C103 1.100 . S H18 C106 1.099 . S H19 C107 1.092 . S H20 C108 1.093 . S H21 C109 1.091 . S H22 C114 1.091 . S H23 C121 1.096 . S H24 C123 1.090 . S H25 C124 1.098 . S H26 C125 1.094 . S H27 C126 1.092 . S H28 C127 1.096 . S H29 C128 1.090 . S H30 C130 1.093 . S H31 C131 1.089 . S H32 C132 1.090 . S H33 O316 1.000 . S H34 C133 1.108 . S H35 C134 1.106 . S H36 C135 1.090 . S H37 C136 1.084 . S H38 C137 1.088 . S H39 C140 1.103 . S H40 C143 1.097 . S H41 C144 1.090 . S H42 C145 1.094 . S H43 C146 1.091 . S H44 C151 1.091 . S H45 C158 1.099 . S H46 C160 1.090 . S H47 C161 1.094 . S H48 C162 1.091 . S H49 C163 1.092 . S H50 C164 1.095 . S H51 C165 1.093 . S H52 C167 1.094 . S H53 C168 1.090 . S H54 C169 1.092 . S H55 O325 1.009 . S H56 C170 1.110 . S H57 C171 1.106 . S H58 C172 1.092 . S H59 C173 1.086 . S H60 C174 1.089 . S H61 C177 1.092 . S H62 C180 1.096 . S H63 C181 1.094 . S H64 C182 1.092 . S H65 C183 1.093 . S H66 C187 1.096 . S H67 C193 1.097 . S H68 C194 1.095 . S H69 C195 1.091 . S H70 C196 1.090 . S H71 C197 1.094 . S H72 C198 1.092 . S H73 O334 1.028 . S H74 C199 1.106 . S H75 C200 1.103 . S H76 C201 1.096 . S H77 C202 1.100 . S H78 C203 1.099 . S H79 C206 1.099 . S H80 C209 1.099 . S H81 C210 1.091 . S H82 C211 1.093 . S H83 C212 1.090 . S H84 C217 1.093 . S H85 C224 1.090 . S H86 C226 1.095 . S H87 C227 1.095 . S H88 C228 1.091 . S H89 C229 1.093 . S H90 C230 1.088 . S H91 C231 1.091 . S H92 C233 1.090 . S H93 C234 1.094 . S H94 C235 1.089 . S H95 O343 1.028 . S H96 C236 1.103 . S H97 C237 1.103 . S H98 C238 1.092 . S H99 C239 1.093 . S H100 C240 1.097 . S C101 C104 1.465 1_455 S C101 O309 1.292 . D C101 O310 1.325 . S C102 C105 1.485 . S C102 O308 1.279 . S C102 O311 1.289 . D C103 C105 1.396 . D C103 C108 1.389 . S C104 C101 1.465 1_655 S C104 C106 1.400 . D C104 C124 1.393 . S C105 C109 1.394 . S C106 C132 1.385 . S C107 C109 1.388 . D C107 C122 1.400 . S C108 C122 1.399 . D C110 C112 1.479 . S C110 O312 1.300 . D C110 O313 1.320 1_455 S C111 C119 1.468 . S C111 N248 1.441 . S C111 N251 1.339 . D C112 C114 1.397 . D C112 C131 1.401 . S C113 C117 1.466 . S C113 N241 1.446 . S C113 N250 1.333 1_565 D C114 C127 1.394 . S C115 C122 1.443 . S C115 N252 1.362 1_655 D C115 N253 1.408 . S C116 C123 1.395 . D C116 C128 1.397 1_554 S C116 C129 1.493 . S C117 C121 1.400 . S C117 C125 1.401 . D C118 C120 1.446 . S C118 N255 1.374 . D C118 N256 1.398 . S C119 C127 1.403 . D C119 C130 1.399 . S C120 C126 1.398 . S C120 C132 1.401 . D C121 C128 1.390 . D C123 C125 1.393 1_554 S C124 C126 1.392 . D C125 C123 1.393 1_556 S C128 C116 1.397 1_556 S C129 O314 1.318 . S C129 O315 1.251 . D C130 C131 1.393 . D C133 C136 1.399 1_556 S C133 N257 1.371 . D C134 C135 1.398 . D C134 N257 1.374 . S C135 C137 1.386 1_556 S C136 C133 1.399 1_554 S C136 C137 1.388 . D C137 C135 1.386 1_554 S C138 C141 1.485 1_655 S C138 O318 1.285 . S C138 O319 1.279 . D C139 C142 1.489 . S C139 O317 1.282 . S C139 O320 1.296 . D C140 C142 1.399 . D C140 C145 1.389 . S C141 C138 1.485 1_455 S C141 C143 1.396 . D C141 C161 1.393 . S C142 C146 1.394 . S C143 C169 1.387 . S C144 C146 1.391 . D C144 C159 1.401 . S C145 C159 1.400 . D C147 C149 1.485 . S C147 O321 1.319 . S C147 O322 1.262 1_655 D C148 C156 1.470 . S C148 N265 1.463 . S C148 N268 1.333 . D C149 C151 1.401 . D C149 C168 1.398 . S C150 C154 1.469 . S C150 N258 1.444 . S C150 N267 1.338 1_545 D C151 C164 1.390 . S C152 C159 1.447 . S C152 N269 1.358 . D C152 N270 1.415 . S C153 C160 1.400 . D C153 C165 1.401 . S C153 C166 1.485 . S C154 C158 1.406 . S C154 C162 1.399 . D C155 C157 1.443 . S C155 N272 1.378 . D C155 N273 1.393 . S C156 C164 1.403 . D C156 C167 1.401 . S C157 C163 1.399 . S C157 C169 1.399 . D C158 C165 1.389 . D C160 C162 1.392 . S C161 C163 1.390 . D C166 O323 1.330 . S C166 O324 1.248 . D C167 C168 1.396 . D C170 C173 1.400 . S C170 N274 1.371 . D C171 C172 1.399 . D C171 N274 1.372 . S C172 C174 1.389 . S C173 C174 1.390 . D C175 C178 1.470 1_545 S C175 O327 1.327 . S C175 O328 1.293 . D C176 C179 1.463 . S C176 O326 1.319 . S C176 O329 1.286 . D C177 C179 1.401 . D C177 C182 1.388 . S C178 C175 1.470 1_565 S C178 C180 1.398 . D C178 C193 1.401 . S C179 C183 1.396 . S C180 C198 1.393 . S C181 C183 1.391 . D C181 C192 1.399 . S C182 C192 1.399 . D C184 C186 1.509 . S C184 O330 1.307 . S C184 O331 1.248 1_545 D C185 C190 1.461 . S C185 N282 1.492 . S C185 N284 1.329 . D C186 C187 1.396 . D C186 C197 1.394 . S C187 C195 1.391 . S C188 C192 1.445 . S C188 N285 1.375 1_565 D C188 N286 1.396 . S C189 C191 1.453 . S C189 N288 1.380 . D C189 N289 1.396 . S C190 C195 1.402 . D C190 C196 1.400 . S C191 C194 1.402 . S C191 C198 1.398 . D C193 C194 1.390 . D C196 C197 1.393 . D C199 C202 1.400 . S C199 N290 1.370 . D C200 C201 1.396 . D C200 N290 1.376 . S C201 C203 1.392 . S C202 C203 1.389 . D C204 C207 1.460 1_565 S C204 O336 1.280 . D C204 O337 1.363 . S C205 C208 1.457 . S C205 O335 1.297 . D C205 O338 1.322 . S C206 C208 1.402 . D C206 C211 1.383 . S C207 C204 1.460 1_545 S C207 C209 1.404 . D C207 C227 1.397 . S C208 C212 1.393 . S C209 C235 1.388 . S C210 C212 1.389 . D C210 C225 1.396 . S C211 C225 1.398 . D C213 C215 1.510 . S C213 O339 1.294 . S C213 O340 1.249 1_565 D C214 C222 1.461 . S C214 N298 1.459 . S C214 N301 1.336 . D C215 C217 1.396 . D C215 C234 1.391 . S C216 C220 1.460 . S C216 N291 1.366 . D C216 N300 1.421 1_455 S C217 C230 1.388 . S C218 C225 1.438 . S C218 N302 1.382 . D C218 N303 1.386 . S C219 C226 1.393 . D C219 C231 1.394 1_556 S C219 C232 1.523 . S C220 C224 1.398 . S C220 C228 1.398 . D C221 C223 1.452 . S C221 N305 1.360 . D C221 N306 1.410 . S C222 C230 1.402 . D C222 C233 1.397 . S C223 C229 1.399 . S C223 C235 1.399 . D C224 C231 1.392 . D C226 C228 1.393 1_556 S C227 C229 1.392 . D C228 C226 1.393 1_554 S C231 C219 1.394 1_554 S C232 O341 1.291 . S C232 O342 1.252 . D C233 C234 1.396 . D C236 C239 1.397 1_554 S C236 N307 1.368 . D C237 C238 1.396 . D C237 N307 1.374 . S C238 C240 1.386 1_554 S C239 C236 1.397 1_556 S C239 C240 1.389 . D C240 C238 1.386 1_556 S N241 N244 1.432 . S N242 N245 1.377 . S N242 N255 1.337 . S N243 N247 1.393 . S N243 N252 1.340 . S N244 N246 1.487 1_565 D N245 N256 1.319 . D N246 N244 1.487 1_545 D N246 Mn2 1.879 1_545 S N246 N250 1.392 . S N247 N253 1.311 1_455 D N248 N249 1.415 . S N249 N254 1.451 . D N250 C113 1.333 1_545 D N251 N254 1.396 . S N252 C115 1.362 1_455 D N253 N247 1.311 1_655 D N258 N261 1.422 . S N259 N262 1.372 . S N259 N272 1.323 . S N260 N264 1.401 . S N260 N269 1.352 1_655 S N261 N263 1.502 1_545 D N262 N273 1.318 . D N263 Mn6 1.963 1_565 S N263 N261 1.502 1_565 D N263 N267 1.401 . S N264 N270 1.315 1_655 D N265 N266 1.410 . S N266 N271 1.461 . D N267 C150 1.338 1_565 D N268 N271 1.392 . S N269 N260 1.352 1_455 S N270 N264 1.315 1_455 D N276 N279 1.367 . S N276 N288 1.332 . S N277 N281 1.368 . S N277 N285 1.335 . S N279 N289 1.322 . D O280 H351 1.021 1_445 S N281 N286 1.321 1_545 D N282 N283 1.409 . S N283 N287 1.437 . D N284 N287 1.403 . S N285 C188 1.375 1_545 D N286 N281 1.321 1_565 D N291 N294 1.406 . S N292 N295 1.385 . S N292 N305 1.351 . S N293 N297 1.387 . S N293 N302 1.321 1_565 S N294 N296 1.407 1_455 S N295 N306 1.316 . D N296 N294 1.407 1_655 S N296 N300 1.303 . D N297 N303 1.318 1_565 D N298 N299 1.412 . S N299 N304 1.467 . D N300 C216 1.421 1_655 S N301 N304 1.392 . S N302 N293 1.321 1_545 S N303 N297 1.318 1_545 D O310 Mn2 2.054 1_545 S O313 Mn12 2.072 1_655 S O313 C110 1.320 1_655 S O319 Mn6 1.913 1_565 S O322 C147 1.262 1_455 D O327 Mn10 2.044 1_455 S O328 Mn10 1.908 1_455 S O331 C184 1.248 1_565 D O332 H345 0.999 1_545 S O337 Mn14 1.922 1_655 S O340 C213 1.249 1_545 D H345 O332 0.999 1_565 S H351 O280 1.021 1_665 S