#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201227
loop_
_publ_author_name
'Trewin, Abbie'
'Cooper, Andrew I.'
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                89.9999
_cell_angle_beta                 90.0000
_cell_angle_gamma                89.9998
_cell_length_a                   21.2902
_cell_length_b                   21.2902
_cell_length_c                   21.2902
_cell_volume                     9650.265
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C4-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201227
loop_
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C293 C 0.79830 0.73008 0.26005 0.00000 Uiso 1.00
C294 C 0.76405 0.71232 0.20760 0.00000 Uiso 1.00
C295 C 0.76405 0.71232 0.74619 0.00000 Uiso 1.00
C296 C 0.79830 0.73008 0.69374 0.00000 Uiso 1.00
C297 C 0.72829 0.81622 0.67761 0.00000 Uiso 1.00
C298 C 0.78074 0.78197 0.65985 0.00000 Uiso 1.00
C299 C 0.69440 0.79866 0.72950 0.00000 Uiso 1.00
C300 C 0.71216 0.74621 0.76375 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
C1 O3 1.205 . D
C1 N27 1.401 . S
C1 C265 1.473 1_654 S
C2 O4 1.205 . D
C2 N27 1.402 . S
C2 C266 1.473 1_654 S
C5 O7 1.205 . D
C5 N29 1.402 . S
C5 C263 1.473 1_654 S
C6 O8 1.205 . D
C6 N29 1.401 . S
C6 C264 1.473 1_654 S
C9 C10 1.373 . A
C9 C14 1.421 . A
C9 N28 1.414 . S
C10 C11 1.373 . A
C10 H31 1.101 . S
C11 C12 1.421 . A
C11 N30 1.414 . S
C12 C13 1.415 . A
C12 C15 1.418 . A
C13 C14 1.415 . A
C13 C18 1.392 . A
C14 C21 1.418 . A
C15 C16 1.365 . A
C15 H32 1.099 . S
C16 C17 1.418 . A
C16 H25 1.099 . S
C17 C18 1.415 . A
C17 C22 1.421 . A
C18 C19 1.415 . A
C19 C20 1.418 . A
C19 C24 1.421 . A
C20 C21 1.365 . A
C20 H33 1.099 . S
C21 H26 1.099 . S
C22 C23 1.373 . A
C22 N27 1.414 . S
C23 C24 1.373 . A
C23 H34 1.101 . S
C24 N29 1.414 . S
N28 C36 1.401 . S
N28 C35 1.402 . S
N30 C39 1.401 . S
N30 C40 1.402 . S
C35 O37 1.205 . D
C35 C257 1.473 1_664 S
C36 O38 1.205 . D
C36 C258 1.473 1_664 S
C39 O41 1.205 . D
C39 C275 1.473 1_664 S
C40 O42 1.205 . D
C40 C276 1.473 1_664 S
C43 O45 1.205 . D
C43 N69 1.401 . S
C43 C298 1.473 1_654 S
C44 O46 1.205 . D
C44 N69 1.402 . S
C44 C297 1.473 1_654 S
C47 O49 1.205 . D
C47 N71 1.402 . S
C47 C290 1.473 1_654 S
C48 O50 1.205 . D
C48 N71 1.401 . S
C48 C289 1.473 1_654 S
C51 C52 1.373 . A
C51 C56 1.421 . A
C51 N70 1.414 . S
C52 C53 1.373 . A
C52 H73 1.101 . S
C53 C54 1.421 . A
C53 N72 1.414 . S
C54 C55 1.415 . A
C54 C57 1.418 . A
C55 C56 1.415 . A
C55 C60 1.392 . A
C56 C63 1.418 . A
C57 C58 1.365 . A
C57 H74 1.099 . S
C58 C59 1.418 . A
C58 H67 1.099 . S
C59 C60 1.415 . A
C59 C64 1.421 . A
C60 C61 1.415 . A
C61 C62 1.418 . A
C61 C66 1.421 . A
C62 C63 1.365 . A
C62 H75 1.099 . S
C63 H68 1.099 . S
C64 C65 1.373 . A
C64 N69 1.414 . S
C65 C66 1.373 . A
C65 H76 1.101 . S
C66 N71 1.414 . S
N70 C78 1.402 . S
N70 C77 1.401 . S
N72 C81 1.401 . S
N72 C82 1.402 . S
C77 O79 1.205 . D
C77 C285 1.473 1_664 S
C78 O80 1.205 . D
C78 C286 1.473 1_664 S
C81 O83 1.205 . D
C81 C282 1.473 1_664 S
C82 O84 1.205 . D
C82 C281 1.473 1_664 S
C85 O87 1.205 . D
C85 N111 1.402 . S
C85 C292 1.473 1_566 S
C86 O88 1.205 . D
C86 N111 1.401 . S
C86 C291 1.473 1_566 S
C89 O91 1.205 . D
C89 N113 1.401 . S
C89 C260 1.473 1_566 S
C90 O92 1.205 . D
C90 N113 1.402 . S
C90 C259 1.473 1_566 S
C93 C94 1.373 . A
C93 C98 1.421 . A
C93 N112 1.414 . S
C94 C95 1.373 . A
C94 H115 1.101 . S
C95 C96 1.421 . A
C95 N114 1.414 . S
C96 C97 1.415 . A
C96 C99 1.418 . A
C97 C98 1.415 . A
C97 C102 1.392 . A
C98 C105 1.418 . A
C99 C100 1.365 . A
C99 H116 1.099 . S
C100 C101 1.418 . A
C100 H109 1.099 . S
C101 C102 1.415 . A
C101 C106 1.421 . A
C102 C103 1.415 . A
C103 C104 1.418 . A
C103 C108 1.421 . A
C104 C105 1.365 . A
C104 H117 1.099 . S
C105 H110 1.099 . S
C106 C107 1.373 . A
C106 N111 1.414 . S
C107 C108 1.373 . A
C107 H118 1.101 . S
C108 N113 1.414 . S
N112 C120 1.401 . S
N112 C119 1.402 . S
N114 C123 1.402 . S
N114 C124 1.401 . S
C119 O121 1.205 . D
C119 C268 1.473 1_565 S
C120 O122 1.205 . D
C120 C267 1.473 1_565 S
C123 O125 1.205 . D
C123 C300 1.473 1_565 S
C124 O126 1.205 . D
C124 C299 1.473 1_565 S
C127 O129 1.205 . D
C127 N153 1.401 . S
C127 C284 1.473 1_566 S
C128 O130 1.205 . D
C128 N153 1.402 . S
C128 C283 1.473 1_566 S
C131 O133 1.205 . D
C131 N155 1.402 . S
C131 C255 1.473 1_566 S
C132 O134 1.205 . D
C132 N155 1.401 . S
C132 C256 1.473 1_566 S
C135 C136 1.373 . A
C135 C140 1.421 . A
C135 N154 1.414 . S
C136 C137 1.373 . A
C136 H157 1.101 . S
C137 C138 1.421 . A
C137 N156 1.414 . S
C138 C139 1.415 . A
C138 C141 1.418 . A
C139 C140 1.415 . A
C139 C144 1.392 . A
C140 C147 1.418 . A
C141 C142 1.365 . A
C141 H158 1.099 . S
C142 C143 1.418 . A
C142 H151 1.099 . S
C143 C144 1.415 . A
C143 C148 1.421 . A
C144 C145 1.415 . A
C145 C146 1.418 . A
C145 C150 1.421 . A
C146 C147 1.365 . A
C146 H159 1.099 . S
C147 H152 1.099 . S
C148 C149 1.373 . A
C148 N153 1.414 . S
C149 C150 1.373 . A
C149 H160 1.101 . S
C150 N155 1.414 . S
N154 C162 1.402 . S
N154 C161 1.401 . S
N156 C165 1.401 . S
N156 C166 1.402 . S
C161 O163 1.205 . D
C161 C274 1.473 1_565 S
C162 O164 1.205 . D
C162 C273 1.473 1_565 S
C165 O167 1.205 . D
C165 C278 1.473 1_565 S
C166 O168 1.205 . D
C166 C277 1.473 1_565 S
C169 O171 1.205 . D
C169 N195 1.402 . S
C169 C269 1.473 . S
C170 O172 1.205 . D
C170 N195 1.401 . S
C170 C270 1.473 . S
C173 O175 1.205 . D
C173 N197 1.401 . S
C173 C272 1.473 . S
C174 O176 1.205 . D
C174 N197 1.402 . S
C174 C271 1.473 . S
C177 C178 1.373 . A
C177 C182 1.421 . A
C177 N196 1.414 . S
C178 C179 1.373 . A
C178 H199 1.101 . S
C179 C180 1.421 . A
C179 N198 1.414 . S
C180 C181 1.415 . A
C180 C183 1.418 . A
C181 C182 1.415 . A
C181 C186 1.392 . A
C182 C189 1.418 . A
C183 C184 1.365 . A
C183 H200 1.099 . S
C184 C185 1.418 . A
C184 H193 1.099 . S
C185 C186 1.415 . A
C185 C190 1.421 . A
C186 C187 1.415 . A
C187 C188 1.418 . A
C187 C192 1.421 . A
C188 C189 1.365 . A
C188 H201 1.099 . S
C189 H194 1.099 . S
C190 C191 1.373 . A
C190 N195 1.414 . S
C191 C192 1.373 . A
C191 H202 1.101 . S
C192 N197 1.414 . S
N196 C204 1.401 . S
N196 C203 1.402 . S
N198 C207 1.402 . S
N198 C208 1.401 . S
C203 O205 1.205 . D
C203 C280 1.473 1_455 S
C204 O206 1.205 . D
C204 C279 1.473 1_455 S
C207 O209 1.205 . D
C207 C296 1.473 1_455 S
C208 O210 1.205 . D
C208 C295 1.473 1_455 S
C211 O213 1.205 . D
C211 N237 1.401 . S
C211 C261 1.473 . S
C212 O214 1.205 . D
C212 N237 1.402 . S
C212 C262 1.473 . S
C215 O217 1.205 . D
C215 N239 1.402 . S
C215 C254 1.473 . S
C216 O218 1.205 . D
C216 N239 1.401 . S
C216 C253 1.473 . S
C219 C220 1.373 . A
C219 C224 1.421 . A
C219 N238 1.414 . S
C220 C221 1.373 . A
C220 H241 1.101 . S
C221 C222 1.421 . A
C221 N240 1.414 . S
C222 C223 1.415 . A
C222 C225 1.418 . A
C223 C224 1.415 . A
C223 C228 1.392 . A
C224 C231 1.418 . A
C225 C226 1.365 . A
C225 H242 1.099 . S
C226 C227 1.418 . A
C226 H235 1.099 . S
C227 C228 1.415 . A
C227 C232 1.421 . A
C228 C229 1.415 . A
C229 C230 1.418 . A
C229 C234 1.421 . A
C230 C231 1.365 . A
C230 H243 1.099 . S
C231 H236 1.099 . S
C232 C233 1.373 . A
C232 N237 1.414 . S
C233 C234 1.373 . A
C233 H244 1.101 . S
C234 N239 1.414 . S
N238 C246 1.401 . S
N238 C245 1.402 . S
N240 C249 1.401 . S
N240 C250 1.402 . S
C245 O247 1.205 . D
C245 C287 1.473 1_455 S
C246 O248 1.205 . D
C246 C288 1.473 1_455 S
C249 O251 1.205 . D
C249 C294 1.473 1_455 S
C250 O252 1.205 . D
C250 C293 1.473 1_455 S
C253 C254 1.386 . A
C253 C255 1.371 . A
C254 C258 1.371 . A
C255 C131 1.473 1_544 S
C255 C256 1.386 . A
C256 C132 1.473 1_544 S
C256 C257 1.371 . A
C257 C35 1.473 1_446 S
C257 C258 1.386 . A
C258 C36 1.473 1_446 S
C259 C90 1.473 1_544 S
C259 C260 1.386 . A
C259 C261 1.371 . A
C260 C89 1.473 1_544 S
C260 C263 1.371 . A
C261 C262 1.386 . A
C262 C264 1.371 . A
C263 C5 1.473 1_456 S
C263 C264 1.386 . A
C264 C6 1.473 1_456 S
C265 C1 1.473 1_456 S
C265 C266 1.386 . A
C265 C269 1.371 . A
C266 C2 1.473 1_456 S
C266 C267 1.371 . A
C267 C120 1.473 1_545 S
C267 C268 1.386 . A
C268 C119 1.473 1_545 S
C268 C270 1.371 . A
C269 C270 1.386 . A
C271 C272 1.386 . A
C271 C275 1.371 . A
C272 C273 1.371 . A
C273 C162 1.473 1_545 S
C273 C274 1.386 . A
C274 C161 1.473 1_545 S
C274 C276 1.371 . A
C275 C39 1.473 1_446 S
C275 C276 1.386 . A
C276 C40 1.473 1_446 S
C277 C166 1.473 1_545 S
C277 C278 1.386 . A
C277 C279 1.371 . A
C278 C165 1.473 1_545 S
C278 C281 1.371 . A
C279 C204 1.473 1_655 S
C279 C280 1.386 . A
C280 C203 1.473 1_655 S
C280 C282 1.371 . A
C281 C82 1.473 1_446 S
C281 C282 1.386 . A
C282 C81 1.473 1_446 S
C283 C128 1.473 1_544 S
C283 C284 1.386 . A
C283 C288 1.371 . A
C284 C127 1.473 1_544 S
C284 C286 1.371 . A
C285 C77 1.473 1_446 S
C285 C286 1.386 . A
C285 C287 1.371 . A
C286 C78 1.473 1_446 S
C287 C245 1.473 1_655 S
C287 C288 1.386 . A
C288 C246 1.473 1_655 S
C289 C48 1.473 1_456 S
C289 C290 1.386 . A
C289 C293 1.371 . A
C290 C47 1.473 1_456 S
C290 C291 1.371 . A
C291 C86 1.473 1_544 S
C291 C292 1.386 . A
C292 C85 1.473 1_544 S
C292 C294 1.371 . A
C293 C250 1.473 1_655 S
C293 C294 1.386 . A
C294 C249 1.473 1_655 S
C295 C208 1.473 1_655 S
C295 C296 1.386 . A
C295 C300 1.371 . A
C296 C207 1.473 1_655 S
C296 C298 1.371 . A
C297 C44 1.473 1_456 S
C297 C298 1.386 . A
C297 C299 1.371 . A
C298 C43 1.473 1_456 S
C299 C124 1.473 1_545 S
C299 C300 1.386 . A
C300 C123 1.473 1_545 S
