#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201218.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_7201218
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                89.8870
_cell_angle_beta                 90.1647
_cell_angle_gamma                90.1100
_cell_length_a                   41.4552
_cell_length_b                   42.4335
_cell_length_c                   42.5491
_cell_volume                     74847.072
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A5-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201218
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C587 C 0.17916 0.27316 0.91151 0.00000 Uiso 1.00
C588 C 0.15237 0.17350 0.99541 0.00000 Uiso 1.00
O589 O 0.16382 0.29360 0.89849 0.00000 Uiso 1.00
O590 O 0.25244 0.23560 0.92773 0.00000 Uiso 1.00
O591 O 0.07949 0.21220 0.98013 0.00000 Uiso 1.00
O592 O 0.16759 0.15312 1.00863 0.00000 Uiso 1.00
C593 C 0.69416 0.78026 0.93759 0.00000 Uiso 1.00
C594 C 0.63951 0.66607 0.97991 0.00000 Uiso 1.00
O595 O 0.69234 0.80778 0.94466 0.00000 Uiso 1.00
O596 O 0.72572 0.72032 0.89054 0.00000 Uiso 1.00
O597 O 0.60610 0.72671 1.02486 0.00000 Uiso 1.00
O598 O 0.64199 0.63841 0.97370 0.00000 Uiso 1.00
C599 C 0.21713 0.75054 1.42983 0.00000 Uiso 1.00
C600 C 0.10308 0.71606 1.49325 0.00000 Uiso 1.00
O601 O 0.15791 0.80530 1.40861 0.00000 Uiso 1.00
O602 O 0.24443 0.74070 1.42825 0.00000 Uiso 1.00
O603 O 0.07566 0.72555 1.49455 0.00000 Uiso 1.00
O604 O 0.16286 0.66209 1.51514 0.00000 Uiso 1.00
C605 C 0.86436 0.94019 0.94378 0.00000 Uiso 1.00
C606 C 0.95973 1.03177 0.96887 0.00000 Uiso 1.00
O607 O 0.89148 0.96848 0.87119 0.00000 Uiso 1.00
O608 O 0.84744 0.92283 0.95916 0.00000 Uiso 1.00
O609 O 0.97673 1.04919 0.95367 0.00000 Uiso 1.00
O610 O 0.93367 1.00196 1.04125 0.00000 Uiso 1.00
C611 C 1.11013 1.02346 1.20189 0.00000 Uiso 1.00
C612 C 1.20090 0.92789 1.22771 0.00000 Uiso 1.00
O613 O 1.14240 0.99932 1.12996 0.00000 Uiso 1.00
O614 O 1.09213 1.03993 1.21691 0.00000 Uiso 1.00
O615 O 1.21879 0.91144 1.21251 0.00000 Uiso 1.00
O616 O 1.17004 0.95292 1.29991 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 C2 1.538 . S
C1 C3 1.536 . S
C1 C4 1.536 . S
C1 C5 1.538 . S
C2 C6 1.398 . A
C2 C10 1.399 . A
C3 C11 1.397 . A
C3 C15 1.400 . A
C4 C16 1.398 . A
C4 C20 1.397 . A
C5 C21 1.398 . A
C5 C25 1.400 . A
C6 C7 1.386 . A
C6 H26 1.099 . S
C7 C8 1.394 . A
C7 H27 1.100 . S
C8 C9 1.394 . A
C8 N516 1.408 1_444 S
C9 C10 1.385 . A
C9 H28 1.100 . S
C10 H29 1.101 . S
C11 C12 1.387 . A
C11 H30 1.099 . S
C12 C13 1.394 . A
C12 H31 1.100 . S
C13 C14 1.393 . A
C13 N494 1.406 1_444 S
C14 C15 1.385 . A
C14 H32 1.100 . S
C15 H33 1.101 . S
C16 C17 1.386 . A
C16 H34 1.101 . S
C17 C18 1.396 . A
C17 H35 1.100 . S
C18 C19 1.395 . A
C18 N458 1.413 1_444 S
C19 C20 1.385 . A
C19 H36 1.100 . S
C20 H37 1.099 . S
C21 C22 1.386 . A
C21 H38 1.098 . S
C22 C23 1.394 . A
C22 H39 1.100 . S
C23 C24 1.393 . A
C23 N461 1.406 1_444 S
C24 C25 1.386 . A
C24 H40 1.100 . S
C25 H41 1.100 . S
C42 C43 1.539 . S
C42 C44 1.541 . S
C42 C326 1.541 1_665 S
C42 C308 1.539 1_566 S
C43 C45 1.397 . A
C43 C49 1.401 . A
C44 C50 1.401 . A
C44 C54 1.397 . A
C45 C46 1.386 . A
C45 H55 1.098 . S
C46 C47 1.394 . A
C46 H56 1.100 . S
C47 C48 1.393 . A
C47 N507 1.407 1_444 S
C48 C49 1.386 . A
C48 H57 1.100 . S
C49 H58 1.101 . S
C50 C51 1.386 . A
C50 H59 1.101 . S
C51 C52 1.393 . A
C51 H60 1.100 . S
C52 C53 1.394 . A
C52 N341 1.409 1_445 S
C53 C54 1.386 . A
C53 H61 1.100 . S
C54 H62 1.098 . S
C63 C65 1.397 . A
C63 C69 1.398 . A
C63 C287 1.538 1_565 S
C64 C70 1.398 . A
C64 C74 1.398 . A
C64 C287 1.536 1_565 S
C65 C66 1.385 . A
C65 H75 1.100 . S
C66 C67 1.396 . A
C66 H76 1.100 . S
C67 C68 1.396 . A
C67 N413 1.416 1_454 S
C68 C69 1.387 . A
C68 H77 1.100 . S
C69 H78 1.100 . S
C70 C71 1.386 . A
C70 H79 1.100 . S
C71 C72 1.394 . A
C71 H80 1.100 . S
C72 C73 1.394 . A
C72 N485 1.406 1_444 S
C73 C74 1.386 . A
C73 H81 1.100 . S
C74 H82 1.101 . S
C83 C84 1.543 . S
C83 C85 1.537 . S
C83 C268 1.542 1_556 S
C83 C267 1.539 1_556 S
C84 C86 1.401 . A
C84 C90 1.398 . A
C85 C91 1.398 . A
C85 C95 1.399 . A
C86 C87 1.386 . A
C86 H96 1.101 . S
C87 C88 1.393 . A
C87 H97 1.100 . S
C88 C89 1.394 . A
C88 N497 1.407 1_434 S
C89 C90 1.387 . A
C89 H98 1.100 . S
C90 H99 1.097 . S
C91 C92 1.387 . A
C91 H100 1.099 . S
C92 C93 1.394 . A
C92 H101 1.100 . S
C93 C94 1.394 . A
C93 N470 1.406 1_444 S
C94 C95 1.385 . A
C94 H102 1.100 . S
C95 H103 1.101 . S
C104 C105 1.535 . S
C104 C106 1.535 . S
C104 C247 1.535 1_655 S
C104 C248 1.536 1_655 S
C105 C107 1.397 . A
C105 C111 1.397 . A
C106 C112 1.398 . A
C106 C116 1.398 . A
C107 C108 1.386 . A
C107 H117 1.100 . S
C108 C109 1.395 . A
C108 H118 1.100 . S
C109 C110 1.395 . A
C109 N435 1.412 1_444 S
C110 C111 1.386 . A
C110 H119 1.100 . S
C111 H120 1.100 . S
C112 C113 1.385 . A
C112 H336 1.100 . S
C113 C114 1.394 . A
C113 H121 1.100 . S
C114 C115 1.394 . A
C114 N449 1.407 1_444 S
C115 C116 1.386 . A
C115 H122 1.100 . S
C116 H123 1.100 . S
C124 C125 1.537 . S
C124 C126 1.536 . S
C124 C127 1.539 . S
C124 C128 1.539 . S
C125 C129 1.399 . A
C125 C133 1.398 . A
C126 C134 1.397 . A
C126 C138 1.399 . A
C127 C139 1.399 . A
C127 C143 1.398 . A
C128 C144 1.396 . A
C128 C148 1.399 . A
C129 C130 1.386 . A
C129 H149 1.101 . S
C130 C131 1.394 . A
C130 H150 1.100 . S
C131 C132 1.394 . A
C131 N422 1.405 1_454 S
C132 C133 1.386 . A
C132 H151 1.100 . S
C133 H152 1.099 . S
C134 C135 1.386 . A
C134 H153 1.099 . S
C135 C136 1.395 . A
C135 H154 1.100 . S
C136 C137 1.394 . A
C136 N338 1.408 1_444 S
C137 C138 1.385 . A
C137 H155 1.100 . S
C138 H156 1.100 . S
C139 C140 1.386 . A
C139 H157 1.100 . S
C140 C141 1.395 . A
C140 H158 1.100 . S
C141 C142 1.394 . A
C141 N340 1.409 1_444 S
C142 C143 1.386 . A
C142 H159 1.100 . S
C143 H160 1.099 . S
C144 C145 1.387 . A
C144 H161 1.099 . S
C145 C146 1.396 . A
C145 H162 1.100 . S
C146 C147 1.395 . A
C146 N360 1.418 1_444 S
C147 C148 1.386 . A
C147 H163 1.100 . S
C148 H164 1.101 . S
C165 C166 1.537 . S
C165 C167 1.540 . S
C165 C168 1.538 . S
C165 C169 1.539 . S
C166 C170 1.399 . A
C166 C174 1.397 . A
C167 C175 1.396 . A
C167 C179 1.399 . A
C168 C180 1.399 . A
C168 C184 1.397 . A
C169 C185 1.397 . A
C169 C189 1.398 . A
C170 C171 1.384 . A
C170 H190 1.101 . S
C171 C172 1.394 . A
C171 H191 1.100 . S
C172 C173 1.395 . A
C172 N444 1.411 1_444 S
C173 C174 1.387 . A
C173 H192 1.100 . S
C174 H193 1.099 . S
C175 C176 1.387 . A
C175 H194 1.098 . S
C176 C177 1.396 . A
C176 H195 1.100 . S
C177 C178 1.396 . A
C177 N365 1.419 1_444 S
C178 C179 1.386 . A
C178 H196 1.100 . S
C179 H197 1.101 . S
C180 C181 1.386 . A
C180 H198 1.101 . S
C181 C182 1.394 . A
C181 H199 1.100 . S
C182 C183 1.394 . A
C182 N377 1.409 1_444 S
C183 C184 1.386 . A
C183 H200 1.100 . S
C184 H201 1.099 . S
C185 C186 1.386 . A
C185 H202 1.099 . S
C186 C187 1.396 . A
C186 H203 1.100 . S
C187 C188 1.396 . A
C187 N396 1.418 1_444 S
C188 C189 1.386 . A
C188 H204 1.099 . S
C189 H205 1.101 . S
C206 C207 1.536 . S
C206 C208 1.535 . S
C206 C209 1.536 . S
C206 C210 1.535 . S
C207 C211 1.397 . A
C207 C215 1.397 . A
C208 C216 1.397 . A
C208 C220 1.398 . A
C209 C221 1.398 . A
C209 C225 1.398 . A
C210 C226 1.398 . A
C210 C230 1.398 . A
C211 C212 1.387 . A
C211 H231 1.100 . S
C212 C213 1.396 . A
C212 H232 1.100 . S
C213 C214 1.396 . A
C213 N506 1.416 1_434 S
C214 C215 1.386 . A
C214 H233 1.100 . S
C215 H234 1.100 . S
C216 C217 1.386 . A
C216 H235 1.100 . S
C217 C218 1.395 . A
C217 H236 1.100 . S
C218 C219 1.395 . A
C218 N434 1.410 1_444 S
C219 C220 1.386 . A
C219 H237 1.100 . S
C220 H238 1.100 . S
C221 C222 1.385 . A
C221 H239 1.100 . S
C222 C223 1.394 . A
C222 H240 1.100 . S
C223 C224 1.394 . A
C223 N401 1.407 1_444 S
C224 C225 1.386 . A
C224 H241 1.100 . S
C225 H242 1.100 . S
C226 C227 1.385 . A
C226 H243 1.100 . S
C227 C228 1.394 . A
C227 H244 1.100 . S
C228 C229 1.395 . A
C228 N471 1.409 1_344 S
C229 C230 1.387 . A
C229 H245 1.100 . S
C230 H246 1.100 . S
C247 C249 1.398 . A
C247 C253 1.398 . A
C247 C104 1.535 1_455 S
C248 C254 1.398 . A
C248 C258 1.398 . A
C248 C104 1.536 1_455 S
C249 C250 1.386 . A
C249 H259 1.100 . S
C250 C251 1.394 . A
C250 H260 1.100 . S
C251 C252 1.395 . A
C251 N343 1.409 1_444 S
C252 C253 1.386 . A
C252 H261 1.100 . S
C253 H262 1.100 . S
C254 C255 1.385 . A
C254 H263 1.100 . S
C255 C256 1.395 . A
C255 H264 1.100 . S
C256 C257 1.395 . A
C256 N425 1.411 1_444 S
C257 C258 1.387 . A
C257 H265 1.100 . S
C258 H266 1.100 . S
C267 C269 1.396 . A
C267 C273 1.399 . A
C267 C83 1.539 1_554 S
C268 C274 1.398 . A
C268 C278 1.398 . A
C268 C83 1.542 1_554 S
C269 C270 1.387 . A
C269 H279 1.098 . S
C270 C271 1.396 . A
C270 H280 1.100 . S
C271 C272 1.396 . A
C271 N374 1.419 1_444 S
C272 C273 1.385 . A
C272 H281 1.100 . S
C273 H282 1.100 . S
C274 C275 1.387 . A
C274 H283 1.101 . S
C275 C276 1.396 . A
C275 H284 1.100 . S
C276 C277 1.396 . A
C276 N351 1.418 1_444 S
C277 C278 1.386 . A
C277 H285 1.100 . S
C278 H286 1.099 . S
C287 C288 1.538 . S
C287 C289 1.535 . S
C287 C64 1.536 1_545 S
C287 C63 1.538 1_545 S
C288 C290 1.398 . A
C288 C294 1.396 . A
C289 C295 1.399 . A
C289 C299 1.397 . A
C290 C291 1.386 . A
C290 H300 1.100 . S
C291 C292 1.396 . A
C291 H301 1.100 . S
C292 C293 1.396 . A
C292 N387 1.418 1_444 S
C293 C294 1.386 . A
C293 H302 1.099 . S
C294 H303 1.098 . S
C295 C296 1.385 . A
C295 H304 1.100 . S
C296 C297 1.394 . A
C296 H305 1.100 . S
C297 C298 1.395 . A
C297 N410 1.407 1_444 S
C298 C299 1.386 . A
C298 H306 1.100 . S
C299 H307 1.099 . S
C308 C309 1.399 . A
C308 C313 1.397 . A
C308 C42 1.539 1_544 S
C309 C310 1.386 . A
C309 H314 1.101 . S
C310 C311 1.395 . A
C310 H315 1.100 . S
C311 C312 1.395 . A
C311 N386 1.412 1_444 S
C312 C313 1.386 . A
C312 H316 1.100 . S
C313 H317 1.098 . S
C318 C319 1.382 . A
C318 C323 1.395 . A
C318 C342 1.471 1_344 S
C319 C320 1.382 . A
C319 H324 1.098 . S
C320 C321 1.395 . A
C320 C612 1.471 1_343 S
C321 C322 1.383 . A
C321 C339 1.472 1_444 S
C322 C323 1.382 . A
C322 H325 1.098 . S
C323 C611 1.473 1_343 S
C326 C327 1.400 . A
C326 C331 1.398 . A
C326 C42 1.541 1_445 S
C327 C328 1.386 . A
C327 H332 1.101 . S
C328 C329 1.394 . A
C328 H333 1.100 . S
C329 C330 1.394 . A
C329 N480 1.409 1_344 S
C330 C331 1.386 . A
C330 H334 1.100 . S
C331 H335 1.098 . S
C337 N338 1.403 . S
C337 C345 1.472 . S
C337 O601 1.208 1_554 D
N338 C136 1.408 1_666 S
N338 C599 1.402 1_554 S
C339 C321 1.472 1_666 S
C339 N340 1.404 . S
C339 O616 1.208 1_454 D
N340 C141 1.409 1_666 S
N340 C612 1.402 1_454 S
N341 C52 1.409 1_665 S
N341 C342 1.402 . S
N341 C611 1.403 1_554 S
C342 C318 1.471 1_766 S
C342 O613 1.209 1_554 D
N343 C251 1.409 1_666 S
N343 C344 1.403 . S
N343 C600 1.403 1_554 S
C344 C348 1.471 . S
C344 O604 1.209 1_554 D
C345 C346 1.395 . A
C345 C350 1.382 . A
C346 C347 1.382 . A
C346 C599 1.471 1_554 S
C347 C348 1.382 . A
C347 H361 1.098 . S
C348 C349 1.395 . A
C349 C350 1.382 . A
C349 C600 1.472 1_554 S
C350 H362 1.098 . S
N351 C276 1.418 1_666 S
N351 C352 1.408 . S
N351 C527 1.408 . S
C352 C353 1.472 . S
C352 O529 1.209 . D
C353 C354 1.382 . A
C353 C358 1.393 . A
C354 C355 1.382 . A
C354 H363 1.098 . S
C355 C356 1.393 . A
C355 C528 1.472 . S
C356 C357 1.383 . A
C356 C359 1.473 . S
C357 C358 1.383 . A
C357 H364 1.098 . S
C358 C527 1.474 . S
C359 N360 1.408 . S
C359 O532 1.209 . D
N360 C146 1.418 1_666 S
N360 C528 1.407 . S
N365 C177 1.419 1_666 S
N365 C366 1.408 . S
N365 C521 1.408 . S
C366 C367 1.472 . S
C366 O523 1.209 . D
C367 C368 1.382 . A
C367 C372 1.393 . A
C368 C369 1.382 . A
C368 H375 1.098 . S
C369 C370 1.393 . A
C369 C522 1.472 . S
C370 C371 1.383 . A
C370 C373 1.473 . S
C371 C372 1.383 . A
C371 H376 1.098 . S
C372 C521 1.473 . S
C373 N374 1.408 . S
C373 O526 1.208 . D
N374 C271 1.419 1_666 S
N374 C522 1.408 . S
N377 C182 1.409 1_666 S
N377 C378 1.403 . S
N377 C564 1.402 . S
C378 C379 1.471 . S
C378 O565 1.209 . D
C379 C380 1.382 . A
C379 C384 1.395 . A
C380 C381 1.382 . A
C380 H397 1.098 . S
C381 C382 1.394 . A
C381 C563 1.472 . S
C382 C383 1.382 . A
C382 C385 1.471 . S
C383 C384 1.382 . A
C383 H398 1.098 . S
C384 C564 1.472 . S
C385 N386 1.405 . S
C385 O568 1.209 . D
N386 C311 1.412 1_666 S
N386 C563 1.404 . S
N387 C292 1.418 1_666 S
N387 C388 1.408 . S
N387 C557 1.407 . S
C388 C389 1.472 . S
C388 O559 1.209 . D
C389 C390 1.383 . A
C389 C394 1.393 . A
C390 C391 1.382 . A
C390 H399 1.098 . S
C391 C392 1.393 . A
C391 C558 1.473 . S
C392 C393 1.382 . A
C392 C395 1.471 . S
C393 C394 1.382 . A
C393 H400 1.098 . S
C394 C557 1.472 . S
C395 N396 1.408 . S
C395 O562 1.209 . D
N396 C187 1.418 1_666 S
N396 C558 1.408 . S
N401 C223 1.407 1_666 S
N401 C402 1.402 . S
N401 C551 1.402 . S
C402 C403 1.472 . S
C402 O554 1.209 . D
C403 C404 1.382 . A
C403 C408 1.395 . A
C404 C405 1.382 . A
C404 H411 1.098 . S
C405 C406 1.395 . A
C405 C552 1.472 . S
C406 C407 1.382 . A
C406 C409 1.471 . S
C407 C408 1.381 . A
C407 H412 1.098 . S
C408 C551 1.471 . S
C409 N410 1.402 . S
C409 O555 1.209 . D
N410 C297 1.407 1_666 S
N410 C552 1.402 . S
N413 C67 1.416 1_656 S
N413 C414 1.407 . S
N413 C575 1.407 1_545 S
C414 C415 1.471 . S
C414 O578 1.209 1_545 D
C415 C416 1.382 . A
C415 C420 1.394 . A
C416 C417 1.381 . A
C416 H423 1.098 . S
C417 C418 1.396 . A
C417 C576 1.471 1_545 S
C418 C419 1.383 . A
C418 C421 1.472 . S
C419 C420 1.382 . A
C419 H424 1.098 . S
C420 C575 1.473 1_545 S
C421 N422 1.401 . S
C421 O579 1.209 1_545 D
N422 C131 1.405 1_656 S
N422 C576 1.400 1_545 S
N425 C256 1.411 1_666 S
N425 C426 1.404 . S
N425 C533 1.404 . S
C426 C427 1.471 . S
C426 O536 1.209 . D
C427 C428 1.395 . A
C427 C432 1.382 . A
C428 C429 1.382 . A
C428 C533 1.472 . S
C429 C430 1.382 . A
C429 H445 1.098 . S
C430 C431 1.395 . A
C430 C433 1.471 . S
C431 C432 1.381 . A
C431 C534 1.471 . S
C432 H446 1.098 . S
C433 N434 1.404 . S
C433 O538 1.209 . D
N434 C218 1.410 1_666 S
N434 C534 1.403 . S
N435 C109 1.412 1_666 S
N435 C436 1.405 . S
N435 C569 1.404 . S
C436 C437 1.472 . S
C436 O571 1.209 . D
C437 C438 1.394 . A
C437 C442 1.382 . A
C438 C439 1.382 . A
C438 C569 1.472 . S
C439 C440 1.382 . A
C439 H447 1.098 . S
C440 C441 1.395 . A
C440 C443 1.471 . S
C441 C442 1.382 . A
C441 C570 1.472 . S
C442 H448 1.098 . S
C443 N444 1.404 . S
C443 O574 1.209 . D
N444 C172 1.411 1_666 S
N444 C570 1.404 . S
N449 C114 1.407 1_666 S
N449 C450 1.402 . S
N449 C539 1.402 . S
C450 C451 1.471 . S
C450 O542 1.209 . D
C451 C452 1.382 . A
C451 C456 1.395 . A
C452 C453 1.382 . A
C452 H459 1.098 . S
C453 C454 1.394 . A
C453 C540 1.472 . S
C454 C455 1.382 . A
C454 C457 1.471 . S
C455 C456 1.382 . A
C455 H460 1.098 . S
C456 C539 1.472 . S
C457 N458 1.406 . S
C457 O544 1.209 . D
N458 C18 1.413 1_666 S
N458 C540 1.405 . S
N461 C23 1.406 1_666 S
N461 C462 1.401 . S
N461 C593 1.401 . S
C462 C463 1.473 . S
C462 O596 1.208 . D
C463 C464 1.383 . A
C463 C468 1.396 . A
C464 C465 1.383 . A
C464 H481 1.098 . S
C465 C466 1.396 . A
C465 C594 1.473 . S
C466 C467 1.381 . A
C466 C469 1.471 . S
C467 C468 1.381 . A
C467 H482 1.098 . S
C468 C593 1.470 . S
C469 N470 1.401 . S
C469 O597 1.209 . D
N470 C93 1.406 1_666 S
N470 C594 1.402 . S
N471 C228 1.409 1_766 S
N471 C472 1.403 . S
N471 C587 1.403 1_655 S
C472 C473 1.473 . S
C472 O590 1.209 1_655 D
C473 C474 1.395 . A
C473 C478 1.382 . A
C474 C475 1.382 . A
C474 C587 1.471 1_655 S
C475 C476 1.382 . A
C475 H483 1.098 . S
C476 C477 1.395 . A
C476 C479 1.471 . S
C477 C478 1.383 . A
C477 C588 1.472 1_655 S
C478 H484 1.098 . S
C479 N480 1.402 . S
C479 O591 1.209 1_655 D
N480 C329 1.409 1_766 S
N480 C588 1.403 1_655 S
N485 C72 1.406 1_666 S
N485 C486 1.401 . S
N485 C582 1.401 . S
C486 C487 1.471 . S
C486 O586 1.209 . D
C487 C488 1.396 . A
C487 C492 1.382 . A
C488 C489 1.382 . A
C488 C582 1.471 . S
C489 C490 1.382 . A
C489 H495 1.098 . S
C490 C491 1.396 . A
C490 C493 1.471 . S
C491 C492 1.382 . A
C491 C581 1.471 . S
C492 H496 1.098 . S
C493 N494 1.402 . S
C493 O583 1.209 . D
N494 C13 1.406 1_666 S
N494 C581 1.401 . S
N497 C88 1.407 1_676 S
N497 C498 1.402 . S
N497 C545 1.401 1_565 S
C498 C499 1.473 . S
C498 O547 1.208 1_565 D
C499 C500 1.395 . A
C499 C504 1.383 . A
C500 C501 1.382 . A
C500 C545 1.471 1_565 S
C501 C502 1.382 . A
C501 H517 1.098 . S
C502 C503 1.394 . A
C502 C505 1.472 . S
C503 C504 1.383 . A
C503 C546 1.473 1_565 S
C504 H518 1.098 . S
C505 N506 1.406 . S
C505 O549 1.209 1_565 D
N506 C213 1.416 1_676 S
N506 C546 1.407 1_565 S
N507 C47 1.407 1_666 S
N507 C508 1.402 . S
N507 C606 1.402 . S
C508 C509 1.470 . S
C508 O610 1.209 . D
C509 C510 1.395 . A
C509 C514 1.381 . A
C510 C511 1.382 . A
C510 C606 1.472 . S
C511 C512 1.382 . A
C511 H519 1.098 . S
C512 C513 1.395 . A
C512 C515 1.472 . S
C513 C514 1.381 . A
C513 C605 1.471 . S
C514 H520 1.098 . S
C515 N516 1.403 . S
C515 O607 1.209 . D
N516 C8 1.408 1_666 S
N516 C605 1.402 . S
C521 O524 1.208 . D
C522 O525 1.209 . D
C527 O530 1.208 . D
C528 O531 1.209 . D
C533 O535 1.208 . D
C534 O537 1.209 . D
C539 O541 1.209 . D
C540 O543 1.209 . D
C545 N497 1.401 1_545 S
C545 C500 1.471 1_545 S
C545 O548 1.209 . D
C546 N506 1.407 1_545 S
C546 C503 1.473 1_545 S
C546 O550 1.208 . D
O547 C498 1.208 1_545 D
O549 C505 1.209 1_545 D
C551 O553 1.209 . D
C552 O556 1.209 . D
C557 O560 1.209 . D
C558 O561 1.208 . D
C563 O567 1.208 . D
C564 O566 1.209 . D
C569 O572 1.209 . D
C570 O573 1.209 . D
C575 C420 1.473 1_565 S
C575 N413 1.407 1_565 S
C575 O577 1.208 . D
C576 C417 1.471 1_565 S
C576 N422 1.400 1_565 S
C576 O580 1.209 . D
O578 C414 1.209 1_565 D
O579 C421 1.209 1_565 D
C581 O584 1.209 . D
C582 O585 1.209 . D
C587 C474 1.471 1_455 S
C587 N471 1.403 1_455 S
C587 O589 1.209 . D
C588 C477 1.472 1_455 S
C588 N480 1.403 1_455 S
C588 O592 1.209 . D
O590 C472 1.209 1_455 D
O591 C479 1.209 1_455 D
C593 O595 1.209 . D
C594 O598 1.208 . D
C599 N338 1.402 1_556 S
C599 C346 1.471 1_556 S
C599 O602 1.209 . D
C600 C349 1.472 1_556 S
C600 N343 1.403 1_556 S
C600 O603 1.208 . D
O601 C337 1.208 1_556 D
O604 C344 1.209 1_556 D
C605 O608 1.209 . D
C606 O609 1.209 . D
C611 N341 1.403 1_556 S
C611 C323 1.473 1_767 S
C611 O614 1.208 . D
C612 C320 1.471 1_767 S
C612 N340 1.402 1_656 S
C612 O615 1.209 . D
O613 C342 1.209 1_556 D
O616 C339 1.208 1_656 D
