data_ABEMIF_modul_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 31.0822 _cell_length_b 15.3707 _cell_length_c 15.6467 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 0.33891 0.49769 0.99722 0.00000 Uiso 1.00 Cu2 Cu 0.16357 0.50083 0.99179 0.00000 Uiso 1.00 Cu3 Cu 0.50108 0.67609 0.49309 0.00000 Uiso 1.00 Cu4 Cu 0.50032 0.32525 0.49318 0.00000 Uiso 1.00 Cu5 Cu 0.24278 1.00749 0.66375 0.00000 Uiso 1.00 Cu6 Cu 0.24466 0.99964 0.30521 0.00000 Uiso 1.00 Cu7 Cu 0.24804 0.67280 0.99673 0.00000 Uiso 1.00 Cu8 Cu 0.24916 0.32468 0.99134 0.00000 Uiso 1.00 Cu9 Cu 0.33689 1.00761 0.48372 0.00000 Uiso 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0.68674 0.00000 Uiso 1.00 Li317 Li 0.64518 0.69226 0.99225 0.00000 Uiso 1.00 Li318 Li 0.65734 1.01160 0.27972 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 O103 2.015 1_556 S Cu1 O106 2.045 . S Cu1 O128 1.935 . S Cu1 O129 1.922 1_556 S Cu2 O104 1.968 1_556 S Cu2 O105 2.002 . S Cu2 O127 1.979 . S Cu2 O130 1.974 1_556 S Cu3 O110 1.998 . S Cu3 O132 1.961 . S Cu3 O266 1.974 . S Cu3 O292 1.951 . S Cu4 O109 1.993 . S Cu4 O131 1.993 . S Cu4 O267 1.991 . S Cu4 O293 2.004 . S Cu5 O111 1.865 1_565 S Cu5 O114 1.842 . S Cu5 O136 1.863 . S Cu5 O137 1.730 1_565 S Cu6 O112 1.858 1_565 S Cu6 O113 1.924 . S Cu6 O135 1.865 . S Cu6 O138 1.965 1_565 S Cu7 O115 1.951 . S Cu7 O118 1.965 1_556 S Cu7 O140 1.985 1_556 S Cu7 O141 2.076 . S Cu8 O116 2.035 . S Cu8 O117 2.007 1_556 S Cu8 O139 2.009 1_556 S Cu8 O142 1.983 . S Cu9 O119 1.671 1_565 S Cu9 O122 1.822 . S Cu9 O144 1.772 . S Cu9 O145 1.837 1_565 S Cu10 O120 2.001 1_565 S Cu10 O121 1.900 . S Cu10 O143 1.992 . S Cu10 O146 1.898 1_565 S Cu11 O126 2.001 . S Cu11 O148 2.025 . S Cu11 O282 2.010 . S Cu11 O308 2.010 . S Cu12 O125 1.962 . S Cu12 O147 2.040 . S Cu12 O283 1.973 . S Cu12 O309 2.041 . S H13 C79 1.099 . S H14 C80 1.101 . S H15 C81 1.102 . S H16 C82 1.098 . S H17 C83 1.101 . S H18 C84 1.100 . S H19 C85 1.104 . S H20 C86 1.103 . S H21 C87 1.101 . S H22 C88 1.099 . S H23 C89 1.099 . S H24 C90 1.100 . S H25 C91 1.100 . S H26 C92 1.103 . S H27 C93 1.101 . S H28 C94 1.099 . S H29 C95 1.102 . S H30 C96 1.103 . S H31 C97 1.098 . S H32 C98 1.101 . S H33 C99 1.100 . S C34 C35 1.495 . S C34 O103 1.247 . D C34 O140 1.250 . S C35 C79 1.393 . D C35 C86 1.397 . S C36 C37 1.493 . S C36 O104 1.247 . D C36 O139 1.244 . S C37 C80 1.393 . S C37 C84 1.393 . D C38 C39 1.500 . S C38 O105 1.248 . D C38 O141 1.243 . S C39 C81 1.395 . S C39 C83 1.394 . D C40 C41 1.495 . S C40 O106 1.246 . D C40 O142 1.251 . S C41 C82 1.394 . S C41 C85 1.398 . D C42 C43 1.473 . S C42 O107 1.255 . S C42 O150 1.266 . D C43 C83 1.402 . S C43 C90 1.400 . D C44 C45 1.472 . S C44 O108 1.251 . S C44 O149 1.253 . D C45 C84 1.400 . S C45 C88 1.396 . D C46 C47 1.497 . S C46 O109 1.249 . S C46 O147 1.244 . D C47 C85 1.398 . S C47 C87 1.393 . D C48 C49 1.496 . S C48 O110 1.250 . S C48 O148 1.245 . D C49 C86 1.397 . D C49 C89 1.394 . S C50 C51 1.464 . S C50 O111 1.262 . D C50 O145 1.263 . S C51 C82 1.402 . D C51 C87 1.404 . S C52 C53 1.474 . S C52 O112 1.255 . D C52 O146 1.245 . S C53 C80 1.396 . D C53 C88 1.396 . S C54 C55 1.466 . S C54 O113 1.243 . D C54 O144 1.278 . S C55 C79 1.404 . S C55 C89 1.401 . D C56 C57 1.480 . S C56 O114 1.275 . D C56 O143 1.237 . S C57 C81 1.398 . D C57 C90 1.401 . S C58 O115 1.246 . S C58 O128 1.246 . D C58 H310 1.092 . S C59 C60 1.497 . S C59 O116 1.243 . D C59 O127 1.246 . S C60 C91 1.394 . S C60 C95 1.394 . D C61 C62 1.492 . S C61 O117 1.245 . D C61 O129 1.253 . S C62 C92 1.399 . D C62 C94 1.392 . S C63 C64 1.494 . S C63 O118 1.247 . D C63 O130 1.244 . S C64 C93 1.393 . S C64 C96 1.393 . D C65 C66 1.461 . S C65 O119 1.291 . S C65 O138 1.233 . D C66 C94 1.403 . D C66 C99 1.400 . S C67 C68 1.473 . S C67 O120 1.229 . S C67 O137 1.285 . D C68 C95 1.397 . S C68 C98 1.400 . D C69 C70 1.476 . S C69 O121 1.246 . S C69 O135 1.254 . D C70 C96 1.396 . S C70 C97 1.396 . D C71 O122 1.252 . S C71 O136 1.250 . D C71 H311 1.091 . S C72 C73 1.471 . S C72 O123 1.244 . D C72 O133 1.267 . S C73 C93 1.403 . D C73 C97 1.396 . S C74 C75 1.473 . S C74 O124 1.277 . D C74 O134 1.238 . S C75 C91 1.400 . D C75 C98 1.400 . S C76 O125 1.244 . S C76 O132 1.248 . D C76 H312 1.092 . S C77 C78 1.496 . S C77 O126 1.245 . D C77 O131 1.247 . S C78 C92 1.396 . S C78 C99 1.394 . D O103 Cu1 2.015 1_554 S O104 Cu2 1.968 1_554 S O107 Cu153 1.901 1_455 S O108 Cu154 1.880 1_455 S O111 Cu5 1.865 1_545 S O112 Cu6 1.858 1_545 S O117 Cu8 2.007 1_554 S O118 Cu7 1.965 1_554 S O119 Cu9 1.671 1_545 S O120 Cu10 2.001 1_545 S O123 Cu161 1.897 1_455 S O124 Cu162 1.788 1_455 S O129 Cu1 1.922 1_554 S O130 Cu2 1.974 1_554 S O133 Cu153 1.821 1_455 S O134 Cu154 1.956 1_455 S O137 Cu5 1.730 1_545 S O138 Cu6 1.965 1_545 S O139 Cu8 2.009 1_554 S O140 Cu7 1.985 1_554 S O145 Cu9 1.837 1_545 S O146 Cu10 1.898 1_545 S O149 Cu161 1.853 1_455 S O150 Cu162 1.858 1_455 S Cu151 O262 1.961 1_556 S Cu151 O265 1.972 . S Cu151 O287 1.973 . S Cu151 O288 1.959 1_556 S Cu152 O263 2.023 1_556 S Cu152 O264 2.043 . S Cu152 O286 2.051 . S Cu152 O289 2.019 1_556 S Cu153 O133 1.821 1_655 S Cu153 O107 1.901 1_655 S Cu153 O269 1.832 . S Cu153 O291 1.901 . S Cu154 O108 1.880 1_655 S Cu154 O134 1.956 1_655 S Cu154 O268 1.960 . S Cu154 O290 1.881 . S Cu155 O270 1.826 1_565 S Cu155 O273 1.869 . S Cu155 O295 1.837 . S Cu155 O296 1.866 1_565 S Cu156 O271 1.921 1_565 S Cu156 O272 1.866 . S Cu156 O294 1.917 . S Cu156 O297 1.853 1_565 S Cu157 O274 2.063 . S Cu157 O277 1.979 1_556 S Cu157 O299 2.037 1_556 S Cu157 O300 1.971 . S Cu158 O275 1.949 . S Cu158 O276 2.006 1_556 S Cu158 O298 1.960 1_556 S Cu158 O301 2.034 . S Cu159 O278 1.927 1_565 S Cu159 O281 1.984 . S Cu159 O303 1.924 . S Cu159 O304 1.979 1_565 S Cu160 O279 1.811 1_565 S Cu160 O280 1.769 . S Cu160 O302 1.820 . S Cu160 O305 1.766 1_565 S Cu161 O149 1.853 1_655 S Cu161 O123 1.897 1_655 S Cu161 O285 1.845 . S Cu161 O307 1.902 . S Cu162 O124 1.788 1_655 S Cu162 O150 1.858 1_655 S Cu162 Cl260 2.522 . S Cu162 O284 1.834 . S Cu162 O306 1.793 . S H163 C235 1.103 . S H164 C236 1.099 . S H165 C237 1.099 . S H166 C238 1.102 . S H167 C239 1.103 . S H168 C240 1.103 . S H169 C241 1.101 . S H170 C242 1.101 . S H171 C243 1.100 . S H172 C244 1.099 . S H173 C245 1.098 . S H174 C246 1.100 . S H175 C247 1.102 . S H176 C248 1.103 . S H177 C249 1.101 . S H178 C250 1.103 . S H179 C251 1.102 . S H180 C252 1.099 . S H181 C253 1.099 . S H182 C254 1.102 . S H183 C255 1.099 . S H184 C256 1.100 . S H185 C257 1.100 . S H186 C258 1.099 . S C187 C188 1.495 . S C187 O262 1.248 . D C187 O299 1.243 . S C188 C235 1.394 . D C188 C242 1.393 . S C189 C190 1.493 . S C189 O263 1.247 . D C189 O298 1.251 . S C190 C236 1.393 . S C190 C240 1.398 . D C191 C192 1.495 . S C191 O264 1.246 . D C191 O300 1.253 . S C192 C237 1.394 . S C192 C239 1.399 . D C193 C194 1.496 . S C193 O265 1.247 . D C193 O301 1.242 . S C194 C238 1.395 . S C194 C241 1.394 . D C195 C196 1.497 . S C195 O266 1.251 . S C195 O309 1.243 . D C196 C239 1.397 . S C196 C246 1.394 . D C197 C198 1.495 . S C197 O267 1.248 . S C197 O308 1.245 . D C198 C240 1.396 . S C198 C244 1.395 . D C199 C200 1.474 . S C199 O268 1.238 . S C199 O306 1.279 . D C200 C241 1.400 . S C200 C243 1.401 . D C201 C202 1.471 . S C201 O269 1.267 . S C201 O307 1.245 . D C202 C242 1.403 . D C202 C245 1.396 . S C203 C204 1.479 . S C203 O270 1.274 . D C203 O304 1.236 . S C204 C238 1.397 . D C204 C243 1.400 . S C205 C206 1.466 . S C205 O271 1.243 . D C205 O305 1.280 . S C206 C236 1.405 . D C206 C244 1.400 . S C207 C208 1.477 . S C207 O272 1.257 . D C207 O303 1.243 . S C208 C235 1.396 . S C208 C245 1.397 . D C209 C210 1.465 . S C209 O273 1.259 . D C209 O302 1.268 . S C210 C237 1.404 . D C210 C246 1.403 . S C211 C212 1.498 . S C211 O274 1.242 . D C211 O287 1.249 . S C212 C247 1.395 . S C212 C254 1.395 . D C213 C214 1.495 . S C213 O275 1.254 . D C213 O286 1.244 . S C214 C248 1.398 . S C214 C252 1.395 . D C215 C216 1.493 . S C215 O276 1.243 . D C215 O288 1.248 . S C216 C249 1.394 . S C216 C251 1.394 . D C217 C218 1.495 . S C217 O277 1.252 . D C217 O289 1.247 . S C218 C250 1.398 . D C218 C253 1.394 . S C219 C220 1.476 . S C219 O278 1.243 . S C219 O297 1.258 . D C220 C251 1.397 . S C220 C258 1.396 . D C221 C222 1.464 . S C221 O279 1.268 . S C221 O296 1.259 . D C222 C252 1.403 . S C222 C256 1.403 . D C223 C224 1.467 . S C223 O280 1.278 . S C223 O294 1.244 . D C224 C253 1.405 . D C224 C255 1.401 . S C225 C226 1.480 . S C225 O281 1.237 . S C225 O295 1.272 . D C226 C254 1.398 . S C226 C257 1.400 . D C227 C228 1.495 . S C227 O282 1.243 . D C227 O292 1.251 . S C228 C250 1.398 . S C228 C255 1.394 . D C229 C230 1.496 . S C229 O283 1.248 . D C229 O293 1.247 . S C230 C248 1.398 . D C230 C256 1.393 . S C231 C232 1.471 . S C231 O284 1.268 . D C231 O291 1.253 . S C232 C247 1.402 . D C232 C257 1.401 . S C233 C234 1.472 . S C233 O285 1.254 . D C233 O290 1.250 . S C234 C249 1.399 . D C234 C258 1.396 . S O262 Cu151 1.961 1_554 S O263 Cu152 2.023 1_554 S O270 Cu155 1.826 1_545 S O271 Cu156 1.921 1_545 S O276 Cu158 2.006 1_554 S O277 Cu157 1.979 1_554 S O278 Cu159 1.927 1_545 S O279 Cu160 1.811 1_545 S O288 Cu151 1.959 1_554 S O289 Cu152 2.019 1_554 S O296 Cu155 1.866 1_545 S O297 Cu156 1.853 1_545 S O298 Cu158 1.960 1_554 S O299 Cu157 2.037 1_554 S O304 Cu159 1.979 1_545 S O305 Cu160 1.766 1_545 S