#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201223.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_7201223
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                89.5786
_cell_angle_beta                 90.3885
_cell_angle_gamma                90.0051
_cell_length_a                   50.7682
_cell_length_b                   54.9280
_cell_length_c                   52.6523
_cell_volume                     146818.630
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B5-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201223
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H890 H 0.38362 -0.09721 -0.52236 0.00000 Uiso 1.00
H891 H 0.40564 -0.07073 -0.49269 0.00000 Uiso 1.00
H892 H 0.70424 0.02215 -0.24266 0.00000 Uiso 1.00
H893 H 0.72656 -0.00660 -0.21576 0.00000 Uiso 1.00
H894 H 0.70981 -0.09436 -0.30353 0.00000 Uiso 1.00
H895 H 0.68593 -0.06660 -0.33032 0.00000 Uiso 1.00
H896 H 0.66523 0.07349 -0.29327 0.00000 Uiso 1.00
H897 H 0.69204 0.04649 -0.26824 0.00000 Uiso 1.00
H898 H 0.62981 -0.01928 -0.36967 0.00000 Uiso 1.00
H899 H 0.65783 -0.04649 -0.34627 0.00000 Uiso 1.00
H900 H 0.36403 0.54255 -0.04816 0.00000 Uiso 1.00
H901 H 0.39497 0.56920 -0.02834 0.00000 Uiso 1.00
H902 H 0.45316 0.47377 0.03084 0.00000 Uiso 1.00
H903 H 0.42373 0.44631 0.01022 0.00000 Uiso 1.00
H904 H 0.33750 0.52036 -0.06256 0.00000 Uiso 1.00
H905 H 0.37679 0.39717 -0.03566 0.00000 Uiso 1.00
H906 H 0.40287 0.42397 -0.01039 0.00000 Uiso 1.00
H907 H 0.62248 0.78208 -0.05884 0.00000 Uiso 1.00
H908 H 0.65087 0.80769 -0.08353 0.00000 Uiso 1.00
H909 H 0.72712 0.71104 -0.11185 0.00000 Uiso 1.00
H910 H 0.69794 0.68450 -0.08917 0.00000 Uiso 1.00
H911 H 0.58356 0.73715 -0.00164 0.00000 Uiso 1.00
H912 H 0.60781 0.76280 -0.03005 0.00000 Uiso 1.00
H913 H 0.64268 0.63758 -0.04951 0.00000 Uiso 1.00
H914 H 0.66937 0.66281 -0.07632 0.00000 Uiso 1.00
H915 H 0.21737 0.19697 -0.04027 0.00000 Uiso 1.00
H916 H 0.24260 0.22399 -0.06659 0.00000 Uiso 1.00
H917 H 0.13072 0.27234 -0.11527 0.00000 Uiso 1.00
H918 H 0.10491 0.24362 -0.09159 0.00000 Uiso 1.00
H919 H 0.16986 0.16323 0.01923 0.00000 Uiso 1.00
H920 H 0.19623 0.18537 -0.01066 0.00000 Uiso 1.00
H921 H 0.06002 0.19051 -0.04817 0.00000 Uiso 1.00
H922 H 0.08531 0.21530 -0.07673 0.00000 Uiso 1.00
H923 H 0.91244 0.03069 -0.07306 0.00000 Uiso 1.00
H924 H 0.94242 0.05466 -0.04809 0.00000 Uiso 1.00
H925 H 0.92764 -0.02251 0.05124 0.00000 Uiso 1.00
H926 H 0.90057 -0.04869 0.02569 0.00000 Uiso 1.00
H927 H 0.83782 -0.04998 -0.09815 0.00000 Uiso 1.00
H928 H 0.84839 -0.00848 -0.11179 0.00000 Uiso 1.00
H929 H 0.87885 0.01657 -0.08737 0.00000 Uiso 1.00
H930 H 0.86480 -0.10066 -0.02659 0.00000 Uiso 1.00
H931 H 0.88986 -0.07413 0.00045 0.00000 Uiso 1.00
H932 H 0.15848 0.00389 0.27883 0.00000 Uiso 1.00
H933 H 0.18746 -0.02087 0.30410 0.00000 Uiso 1.00
H934 H 0.22511 -0.08226 0.19983 0.00000 Uiso 1.00
H935 H 0.19777 -0.05684 0.17362 0.00000 Uiso 1.00
H936 H 0.09967 0.04166 0.23275 0.00000 Uiso 1.00
H937 H 0.12878 0.01781 0.25880 0.00000 Uiso 1.00
H938 H 0.15341 -0.00552 0.12700 0.00000 Uiso 1.00
H939 H 0.18182 -0.03075 0.15236 0.00000 Uiso 1.00
H940 H 0.31214 0.49282 -0.08771 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 1.542 . S
C1 C3 1.542 . S
C1 C4 1.543 . S
C1 C5 1.541 . S
C2 C6 1.397 . A
C2 C10 1.400 . A
C3 C11 1.398 . A
C3 C15 1.402 . A
C4 C16 1.402 . A
C4 C20 1.398 . A
C5 C21 1.398 . A
C5 C25 1.401 . A
C6 C7 1.386 . A
C6 H26 1.098 . S
C7 C8 1.395 . A
C7 H27 1.100 . S
C8 C9 1.395 . A
C8 N392 1.418 1_444 S
C9 C10 1.385 . A
C9 H28 1.099 . S
C10 H29 1.101 . S
C11 C12 1.386 . A
C11 H30 1.098 . S
C12 C13 1.394 . A
C12 H31 1.100 . S
C13 C14 1.393 . A
C13 N384 1.413 1_444 S
C14 C15 1.385 . A
C14 H32 1.099 . S
C15 H33 1.101 . S
C16 C17 1.386 . A
C16 H34 1.101 . S
C17 C18 1.392 . A
C17 H35 1.099 . S
C18 C19 1.392 . A
C18 N372 1.410 1_444 S
C19 C20 1.385 . A
C19 H36 1.099 . S
C20 H37 1.097 . S
C21 C22 1.387 . A
C21 H38 1.098 . S
C22 C23 1.394 . A
C22 H39 1.099 . S
C23 C24 1.393 . A
C23 N373 1.415 1_444 S
C24 C25 1.386 . A
C24 H40 1.100 . S
C25 H41 1.101 . S
C42 C43 1.536 . S
C42 C44 1.536 . S
C42 C318 1.536 1_665 S
C42 C308 1.537 1_566 S
C43 C45 1.398 . A
C43 C49 1.399 . A
C44 C50 1.399 . A
C44 C54 1.398 . A
C45 C46 1.386 . A
C45 H55 1.100 . S
C46 C47 1.395 . A
C46 H56 1.099 . S
C47 C48 1.394 . A
C47 N389 1.416 1_444 S
C48 C49 1.386 . A
C48 H57 1.099 . S
C49 H58 1.100 . S
C50 C51 1.386 . A
C50 H59 1.100 . S
C51 C52 1.394 . A
C51 H60 1.099 . S
C52 C53 1.394 . A
C52 N333 1.413 1_445 S
C53 C54 1.386 . A
C53 H61 1.099 . S
C54 H62 1.099 . S
C63 C65 1.398 . A
C63 C69 1.401 . A
C63 C287 1.547 1_565 S
C64 C70 1.398 . A
C64 C74 1.402 . A
C64 C287 1.547 1_565 S
C65 C66 1.386 . A
C65 H75 1.097 . S
C66 C67 1.395 . A
C66 H76 1.100 . S
C67 C68 1.396 . A
C67 N357 1.418 1_454 S
C68 C69 1.386 . A
C68 H77 1.100 . S
C69 H78 1.101 . S
C70 C71 1.386 . A
C70 H79 1.097 . S
C71 C72 1.393 . A
C71 H80 1.100 . S
C72 C73 1.393 . A
C72 N381 1.415 1_444 S
C73 C74 1.386 . A
C73 H81 1.099 . S
C74 H82 1.101 . S
C83 C84 1.542 . S
C83 C85 1.539 . S
C83 C268 1.539 1_556 S
C83 C267 1.542 1_556 S
C84 C86 1.400 . A
C84 C90 1.399 . A
C85 C91 1.398 . A
C85 C95 1.400 . A
C86 C87 1.386 . A
C86 H96 1.101 . S
C87 C88 1.394 . A
C87 H97 1.100 . S
C88 C89 1.394 . A
C88 N385 1.415 1_434 S
C89 C90 1.386 . A
C89 H98 1.100 . S
C90 H99 1.098 . S
C91 C92 1.387 . A
C91 H100 1.098 . S
C92 C93 1.395 . A
C92 H101 1.100 . S
C93 C94 1.394 . A
C93 N376 1.417 1_444 S
C94 C95 1.385 . A
C94 H102 1.100 . S
C95 H103 1.101 . S
C104 C105 1.537 . S
C104 C106 1.537 . S
C104 C247 1.537 1_655 S
C104 C248 1.536 1_655 S
C105 C107 1.398 . A
C105 C111 1.399 . A
C106 C112 1.398 . A
C106 C116 1.399 . A
C107 C108 1.386 . A
C107 H117 1.099 . S
C108 C109 1.395 . A
C108 H118 1.100 . S
C109 C110 1.394 . A
C109 N365 1.417 1_444 S
C110 C111 1.386 . A
C110 H119 1.099 . S
C111 H120 1.101 . S
C112 C113 1.386 . A
C112 H328 1.099 . S
C113 C114 1.394 . A
C113 H121 1.099 . S
C114 C115 1.394 . A
C114 N369 1.413 1_444 S
C115 C116 1.386 . A
C115 H122 1.099 . S
C116 H123 1.101 . S
C124 C125 1.545 . S
C124 C126 1.545 . S
C124 C127 1.542 . S
C124 C128 1.543 . S
C125 C129 1.401 . A
C125 C133 1.397 . A
C126 C134 1.398 . A
C126 C138 1.401 . A
C127 C139 1.401 . A
C127 C143 1.398 . A
C128 C144 1.398 . A
C128 C148 1.401 . A
C129 C130 1.386 . A
C129 H149 1.101 . S
C130 C131 1.394 . A
C130 H150 1.100 . S
C131 C132 1.395 . A
C131 N360 1.421 1_454 S
C132 C133 1.385 . A
C132 H151 1.100 . S
C133 H152 1.096 . S
C134 C135 1.386 . A
C134 H153 1.098 . S
C135 C136 1.394 . A
C135 H154 1.100 . S
C136 C137 1.394 . A
C136 N330 1.417 1_444 S
C137 C138 1.385 . A
C137 H155 1.100 . S
C138 H156 1.101 . S
C139 C140 1.385 . A
C139 H157 1.101 . S
C140 C141 1.393 . A
C140 H158 1.099 . S
C141 C142 1.393 . A
C141 N332 1.412 1_444 S
C142 C143 1.386 . A
C142 H159 1.099 . S
C143 H160 1.098 . S
C144 C145 1.386 . A
C144 H161 1.098 . S
C145 C146 1.395 . A
C145 H162 1.100 . S
C146 C147 1.394 . A
C146 N340 1.419 1_444 S
C147 C148 1.386 . A
C147 H163 1.099 . S
C148 H164 1.101 . S
C165 C166 1.541 . S
C165 C167 1.545 . S
C165 C168 1.541 . S
C165 C169 1.544 . S
C166 C170 1.401 . A
C166 C174 1.398 . A
C167 C175 1.397 . A
C167 C179 1.402 . A
C168 C180 1.401 . A
C168 C184 1.398 . A
C169 C185 1.398 . A
C169 C189 1.400 . A
C170 C171 1.385 . A
C170 H190 1.101 . S
C171 C172 1.394 . A
C171 H191 1.099 . S
C172 C173 1.394 . A
C172 N368 1.417 1_444 S
C173 C174 1.386 . A
C173 H192 1.100 . S
C174 H193 1.098 . S
C175 C176 1.385 . A
C175 H194 1.096 . S
C176 C177 1.394 . A
C176 H195 1.100 . S
C177 C178 1.394 . A
C177 N341 1.419 1_444 S
C178 C179 1.386 . A
C178 H196 1.100 . S
C179 H197 1.101 . S
C180 C181 1.385 . A
C180 H198 1.101 . S
C181 C182 1.393 . A
C181 H199 1.099 . S
C182 C183 1.393 . A
C182 N345 1.413 1_444 S
C183 C184 1.386 . A
C183 H200 1.100 . S
C184 H201 1.098 . S
C185 C186 1.386 . A
C185 H202 1.097 . S
C186 C187 1.394 . A
C186 H203 1.100 . S
C187 C188 1.394 . A
C187 N352 1.419 1_444 S
C188 C189 1.386 . A
C188 H204 1.099 . S
C189 H205 1.101 . S
C206 C207 1.535 . S
C206 C208 1.534 . S
C206 C209 1.538 . S
C206 C210 1.537 . S
C207 C211 1.396 . A
C207 C215 1.400 . A
C208 C216 1.398 . A
C208 C220 1.399 . A
C209 C221 1.398 . A
C209 C225 1.400 . A
C210 C226 1.399 . A
C210 C230 1.398 . A
C211 C212 1.386 . A
C211 H231 1.099 . S
C212 C213 1.395 . A
C212 H232 1.099 . S
C213 C214 1.393 . A
C213 N388 1.414 1_434 S
C214 C215 1.386 . A
C214 H233 1.100 . S
C215 H234 1.101 . S
C216 C217 1.387 . A
C216 H235 1.099 . S
C217 C218 1.394 . A
C217 H236 1.099 . S
C218 C219 1.393 . A
C218 N364 1.413 1_444 S
C219 C220 1.384 . A
C219 H237 1.100 . S
C220 H238 1.101 . S
C221 C222 1.385 . A
C221 H239 1.099 . S
C222 C223 1.394 . A
C222 H240 1.100 . S
C223 C224 1.394 . A
C223 N353 1.417 1_444 S
C224 C225 1.386 . A
C224 H241 1.099 . S
C225 H242 1.101 . S
C226 C227 1.386 . A
C226 H243 1.101 . S
C227 C228 1.394 . A
C227 H244 1.099 . S
C228 C229 1.394 . A
C228 N377 1.416 1_344 S
C229 C230 1.385 . A
C229 H245 1.099 . S
C230 H246 1.099 . S
C247 C249 1.397 . A
C247 C253 1.399 . A
C247 C104 1.537 1_455 S
C248 C254 1.399 . A
C248 C258 1.398 . A
C248 C104 1.536 1_455 S
C249 C250 1.387 . A
C249 H259 1.099 . S
C250 C251 1.395 . A
C250 H260 1.100 . S
C251 C252 1.394 . A
C251 N335 1.417 1_444 S
C252 C253 1.385 . A
C252 H261 1.100 . S
C253 H262 1.101 . S
C254 C255 1.385 . A
C254 H263 1.100 . S
C255 C256 1.394 . A
C255 H264 1.099 . S
C256 C257 1.394 . A
C256 N361 1.414 1_444 S
C257 C258 1.387 . A
C257 H265 1.100 . S
C258 H266 1.099 . S
C267 C269 1.397 . A
C267 C273 1.401 . A
C267 C83 1.542 1_554 S
C268 C274 1.400 . A
C268 C278 1.397 . A
C268 C83 1.539 1_554 S
C269 C270 1.386 . A
C269 H279 1.097 . S
C270 C271 1.395 . A
C270 H280 1.100 . S
C271 C272 1.394 . A
C271 N344 1.419 1_444 S
C272 C273 1.386 . A
C272 H281 1.100 . S
C273 H282 1.100 . S
C274 C275 1.386 . A
C274 H283 1.101 . S
C275 C276 1.395 . A
C275 H284 1.099 . S
C276 C277 1.395 . A
C276 N337 1.419 1_444 S
C277 C278 1.386 . A
C277 H285 1.100 . S
C278 H286 1.099 . S
C287 C288 1.540 . S
C287 C289 1.544 . S
C287 C64 1.547 1_545 S
C287 C63 1.547 1_545 S
C288 C290 1.400 . A
C288 C294 1.398 . A
C289 C295 1.401 . A
C289 C299 1.399 . A
C290 C291 1.385 . A
C290 H300 1.101 . S
C291 C292 1.394 . A
C291 H301 1.100 . S
C292 C293 1.395 . A
C292 N349 1.419 1_444 S
C293 C294 1.387 . A
C293 H302 1.100 . S
C294 H303 1.098 . S
C295 C296 1.385 . A
C295 H304 1.101 . S
C296 C297 1.394 . A
C296 H305 1.100 . S
C297 C298 1.394 . A
C297 N356 1.415 1_444 S
C298 C299 1.386 . A
C298 H306 1.100 . S
C299 H307 1.098 . S
C308 C309 1.399 . A
C308 C313 1.398 . A
C308 C42 1.537 1_544 S
C309 C310 1.386 . A
C309 H314 1.100 . S
C310 C311 1.394 . A
C310 H315 1.099 . S
C311 C312 1.394 . A
C311 N348 1.415 1_444 S
C312 C313 1.386 . A
C312 H316 1.100 . S
C313 H317 1.099 . S
C318 C319 1.399 . A
C318 C323 1.398 . A
C318 C42 1.536 1_445 S
C319 C320 1.385 . A
C319 H324 1.100 . S
C320 C321 1.395 . A
C320 H325 1.099 . S
C321 C322 1.395 . A
C321 N380 1.417 1_344 S
C322 C323 1.386 . A
C322 H326 1.099 . S
C323 H327 1.099 . S
C329 N330 1.410 . S
C329 O473 1.217 1_554 D
C329 C539 1.499 1_556 S
N330 C136 1.417 1_666 S
N330 C471 1.410 1_554 S
C331 N332 1.407 . S
C331 O488 1.217 1_454 D
C331 C797 1.498 1_565 S
N332 C141 1.412 1_666 S
N332 C484 1.407 1_454 S
N333 C52 1.413 1_665 S
N333 C334 1.408 . S
N333 C483 1.407 1_554 S
C334 O485 1.217 1_554 D
C334 C806 1.497 1_665 S
N335 C251 1.417 1_666 S
N335 C336 1.410 . S
N335 C472 1.410 1_554 S
C336 O476 1.217 1_554 D
C336 C543 1.497 1_556 S
N337 C276 1.419 1_666 S
N337 C338 1.412 . S
N337 C399 1.412 . S
C338 O401 1.217 . D
C338 C597 1.498 1_556 S
C339 N340 1.412 . S
C339 O404 1.216 . D
C339 C606 1.499 1_556 S
N340 C146 1.419 1_666 S
N340 C400 1.411 . S
N341 C177 1.419 1_666 S
N341 C342 1.412 . S
N341 C393 1.410 . S
C342 O395 1.216 . D
C342 C577 1.499 1_556 S
C343 N344 1.411 . S
C343 O398 1.217 . D
C343 C586 1.497 1_556 S
N344 C271 1.419 1_666 S
N344 C394 1.412 . S
N345 C182 1.413 1_666 S
N345 C346 1.408 . S
N345 C436 1.407 . S
C346 O437 1.217 . D
C346 C623 1.498 1_656 S
C347 N348 1.409 . S
C347 O440 1.217 . D
C347 C619 1.498 1_656 S
N348 C311 1.415 1_666 S
N348 C435 1.408 . S
N349 C292 1.419 1_666 S
N349 C350 1.411 . S
N349 C429 1.411 . S
C350 O431 1.217 . D
C350 C557 1.498 1_556 S
C351 N352 1.412 . S
C351 O434 1.217 . D
C351 C566 1.498 1_556 S
N352 C187 1.419 1_666 S
N352 C430 1.412 . S
N353 C223 1.417 1_666 S
N353 C354 1.409 . S
N353 C423 1.409 . S
C354 O426 1.217 . D
C354 C506 1.496 1_556 S
C355 N356 1.409 . S
C355 O427 1.216 . D
C355 C497 1.499 1_556 S
N356 C297 1.415 1_666 S
N356 C424 1.408 . S
N357 C67 1.418 1_656 S
N357 C358 1.415 . S
N357 C447 1.384 1_545 S
C358 O450 1.214 1_545 D
C358 C679 1.512 1_556 S
C359 N360 1.414 . S
C359 O451 1.216 1_545 D
C359 C683 1.500 1_556 S
N360 C131 1.421 1_656 S
N360 C448 1.412 1_545 S
N361 C256 1.414 1_666 S
N361 C362 1.409 . S
N361 C405 1.408 . S
C362 O408 1.217 . D
C362 C523 1.497 1_556 S
C363 N364 1.409 . S
C363 O410 1.217 . D
C363 C519 1.497 1_556 S
N364 C218 1.413 1_666 S
N364 C406 1.408 . S
N365 C109 1.417 1_666 S
N365 C366 1.410 . S
N365 C441 1.410 . S
C366 O443 1.217 . D
C366 C637 1.497 1_656 S
C367 N368 1.411 . S
C367 O446 1.216 . D
C367 C646 1.498 1_656 S
N368 C172 1.417 1_666 S
N368 C442 1.410 . S
N369 C114 1.413 1_666 S
N369 C370 1.408 . S
N369 C411 1.407 . S
C370 O414 1.217 . D
C370 C657 1.498 1_556 S
C371 N372 1.406 . S
C371 O416 1.217 . D
C371 C666 1.497 1_556 S
N372 C18 1.410 1_666 S
N372 C412 1.406 . S
N373 C23 1.415 1_666 S
N373 C374 1.409 . S
N373 C465 1.409 . S
C374 O468 1.216 . D
C374 C739 1.499 1_556 S
C375 N376 1.410 . S
C375 O469 1.217 . D
C375 C743 1.497 1_556 S
N376 C93 1.417 1_666 S
N376 C466 1.409 . S
N377 C228 1.416 1_766 S
N377 C378 1.409 . S
N377 C459 1.409 1_655 S
C378 O462 1.217 1_655 D
C378 C757 1.496 1_656 S
C379 N380 1.410 . S
C379 O463 1.216 1_655 D
C379 C766 1.499 1_656 S
N380 C321 1.417 1_766 S
N380 C460 1.409 1_655 S
N381 C72 1.415 1_666 S
N381 C382 1.409 . S
N381 C454 1.409 . S
C382 O458 1.217 . D
C382 C706 1.498 1_566 S
C383 N384 1.407 . S
C383 O455 1.217 . D
C383 C697 1.499 1_566 S
N384 C13 1.413 1_666 S
N384 C453 1.408 . S
N385 C88 1.415 1_676 S
N385 C386 1.408 . S
N385 C417 1.409 1_565 S
C386 O419 1.216 1_565 D
C386 C717 1.500 1_566 S
C387 N388 1.407 . S
C387 O421 1.217 1_565 D
C387 C726 1.497 1_566 S
N388 C213 1.414 1_676 S
N388 C418 1.408 1_565 S
N389 C47 1.416 1_666 S
N389 C390 1.410 . S
N389 C478 1.410 . S
C390 O482 1.217 . D
C390 C779 1.498 1_566 S
C391 N392 1.396 . S
C391 O479 1.210 . D
C391 H809 1.115 . S
N392 C8 1.418 1_666 S
N392 C477 1.418 . S
C393 O396 1.216 . D
C393 C579 1.498 1_556 S
C394 O397 1.216 . D
C394 C583 1.501 1_556 S
C399 O402 1.216 . D
C399 C599 1.499 1_556 S
C400 O403 1.216 . D
C400 C603 1.498 1_556 S
C405 O407 1.216 . D
C405 C526 1.499 1_556 S
C406 O409 1.217 . D
C406 C517 1.497 1_556 S
C411 O413 1.217 . D
C411 C659 1.498 1_556 S
C412 O415 1.217 . D
C412 C663 1.498 1_556 S
C417 N385 1.409 1_545 S
C417 O420 1.217 . D
C417 C719 1.496 1_556 S
C418 N388 1.408 1_545 S
C418 O422 1.215 . D
C418 C723 1.499 1_556 S
O419 C386 1.216 1_545 D
O421 C387 1.217 1_545 D
C423 O425 1.216 . D
C423 C503 1.499 1_556 S
C424 O428 1.217 . D
C424 C499 1.496 1_556 S
C429 O432 1.216 . D
C429 C559 1.499 1_556 S
C430 O433 1.216 . D
C430 C563 1.500 1_556 S
C435 O439 1.216 . D
C435 C617 1.499 1_656 S
C436 O438 1.216 . D
C436 C626 1.498 1_656 S
C441 O444 1.216 . D
C441 C639 1.499 1_656 S
C442 O445 1.216 . D
C442 C643 1.498 1_656 S
C447 N357 1.384 1_565 S
C447 O449 1.210 . D
C447 H810 1.119 . S
C448 N360 1.412 1_565 S
C448 O452 1.216 . D
C448 C686 1.496 1_566 S
O450 C358 1.214 1_565 D
O451 C359 1.216 1_565 D
C453 O456 1.217 . D
C453 C699 1.497 1_566 S
C454 O457 1.217 . D
C454 C703 1.498 1_566 S
C459 N377 1.409 1_455 S
C459 O461 1.217 . D
C459 C759 1.498 1_556 S
C460 N380 1.409 1_455 S
C460 O464 1.217 . D
C460 C763 1.497 1_556 S
O462 C378 1.217 1_455 D
O463 C379 1.216 1_455 D
C465 O467 1.217 . D
C465 C737 1.498 1_556 S
C466 O470 1.216 . D
C466 C746 1.500 1_556 S
C471 N330 1.410 1_556 S
C471 O474 1.217 . D
C471 C537 1.497 1_557 S
C472 N335 1.410 1_556 S
C472 O475 1.216 . D
C472 C546 1.499 1_557 S
O473 C329 1.217 1_556 D
O476 C336 1.217 1_556 D
C477 O480 1.213 . D
C477 C786 1.511 1_566 S
C478 O481 1.216 . D
C478 C777 1.498 1_566 S
C483 N333 1.407 1_556 S
C483 O486 1.216 . D
C483 C803 1.499 1_666 S
C484 N332 1.407 1_656 S
C484 O487 1.217 . D
C484 C799 1.497 1_666 S
O485 C334 1.217 1_556 D
O488 C331 1.217 1_656 D
C489 C490 1.408 . A
C489 C494 1.408 . A
C489 C502 1.410 . A
C490 C491 1.421 . S
C490 C508 1.414 . A
C491 C492 1.407 . A
C491 C501 1.414 . A
C492 C493 1.408 . A
C492 C498 1.410 . A
C493 C494 1.423 . S
C493 C495 1.414 . A
C494 C505 1.415 . A
C495 C496 1.376 . A
C495 H811 1.098 . S
C496 C497 1.386 . A
C496 H812 1.102 . S
C497 C498 1.400 . A
C497 C355 1.499 1_554 S
C498 C499 1.400 . A
C499 C500 1.385 . A
C499 C424 1.496 1_554 S
C500 C501 1.375 . A
C500 H813 1.102 . S
C501 H814 1.098 . S
C502 C503 1.399 . A
C502 C506 1.399 . A
C503 C504 1.386 . A
C503 C423 1.499 1_554 S
C504 C505 1.376 . A
C504 H815 1.102 . S
C505 H816 1.098 . S
C506 C507 1.386 . A
C506 C354 1.496 1_554 S
C507 C508 1.375 . A
C507 H817 1.102 . S
C508 H818 1.098 . S
C509 C510 1.407 . A
C509 C514 1.408 . A
C509 C522 1.410 . A
C510 C511 1.422 . S
C510 C528 1.415 . A
C511 C512 1.407 . A
C511 C521 1.414 . A
C512 C513 1.407 . A
C512 C518 1.410 . A
C513 C514 1.422 . S
C513 C515 1.415 . A
C514 C525 1.414 . A
C515 C516 1.375 . A
C515 H819 1.098 . S
C516 C517 1.385 . A
C516 H820 1.101 . S
C517 C518 1.400 . A
C517 C406 1.497 1_554 S
C518 C519 1.400 . A
C519 C520 1.386 . A
C519 C363 1.497 1_554 S
C520 C521 1.375 . A
C520 H821 1.102 . S
C521 H822 1.098 . S
C522 C523 1.399 . A
C522 C526 1.400 . A
C523 C524 1.386 . A
C523 C362 1.497 1_554 S
C524 C525 1.375 . A
C524 H823 1.101 . S
C525 H824 1.098 . S
C526 C527 1.385 . A
C526 C405 1.499 1_554 S
C527 C528 1.375 . A
C527 H825 1.101 . S
C528 H826 1.098 . S
C529 C530 1.408 . A
C529 C534 1.407 . A
C529 C542 1.409 . A
C530 C531 1.421 . S
C530 C548 1.414 . A
C531 C532 1.408 . A
C531 C541 1.415 . A
C532 C533 1.408 . A
C532 C538 1.409 . A
C533 C534 1.421 . S
C533 C535 1.414 . A
C534 C545 1.414 . A
C535 C536 1.376 . A
C535 H827 1.098 . S
C536 C537 1.386 . A
C536 H828 1.101 . S
C537 C538 1.399 . A
C537 C471 1.497 1_553 S
C538 C539 1.399 . A
C539 C540 1.386 . A
C539 C329 1.499 1_554 S
C540 C541 1.376 . A
C540 H829 1.102 . S
C541 H830 1.098 . S
C542 C543 1.399 . A
C542 C546 1.399 . A
C543 C544 1.386 . A
C543 C336 1.497 1_554 S
C544 C545 1.376 . A
C544 H831 1.101 . S
C545 H832 1.098 . S
C546 C547 1.387 . A
C546 C472 1.499 1_553 S
C547 C548 1.376 . A
C547 H833 1.101 . S
C548 H834 1.098 . S
C549 C550 1.408 . A
C549 C554 1.407 . A
C549 C562 1.409 . A
C550 C551 1.420 . S
C550 C568 1.414 . A
C551 C552 1.407 . A
C551 C561 1.415 . A
C552 C553 1.408 . A
C552 C558 1.409 . A
C553 C554 1.421 . S
C553 C555 1.414 . A
C554 C565 1.415 . A
C555 C556 1.377 . A
C555 H835 1.098 . S
C556 C557 1.387 . A
C556 H836 1.101 . S
C557 C558 1.399 . A
C557 C350 1.498 1_554 S
C558 C559 1.399 . A
C559 C560 1.387 . A
C559 C429 1.499 1_554 S
C560 C561 1.376 . A
C560 H837 1.101 . S
C561 H838 1.098 . S
C562 C563 1.399 . A
C562 C566 1.399 . A
C563 C564 1.387 . A
C563 C430 1.500 1_554 S
C564 C565 1.377 . A
C564 H839 1.102 . S
C565 H840 1.098 . S
C566 C567 1.387 . A
C566 C351 1.498 1_554 S
C567 C568 1.376 . A
C567 H841 1.101 . S
C568 H842 1.098 . S
C569 C570 1.407 . A
C569 C574 1.408 . A
C569 C582 1.409 . A
C570 C571 1.420 . S
C570 C588 1.415 . A
C571 C572 1.407 . A
C571 C581 1.414 . A
C572 C573 1.408 . A
C572 C578 1.409 . A
C573 C574 1.421 . S
C573 C575 1.415 . A
C574 C585 1.414 . A
C575 C576 1.377 . A
C575 H843 1.099 . S
C576 C577 1.387 . A
C576 H844 1.102 . S
C577 C578 1.399 . A
C577 C342 1.499 1_554 S
C578 C579 1.399 . A
C579 C580 1.387 . A
C579 C393 1.498 1_554 S
C580 C581 1.376 . A
C580 H845 1.102 . S
C581 H846 1.098 . S
C582 C583 1.399 . A
C582 C586 1.399 . A
C583 C584 1.387 . A
C583 C394 1.501 1_554 S
C584 C585 1.377 . A
C584 H847 1.102 . S
C585 H848 1.098 . S
C586 C587 1.386 . A
C586 C343 1.497 1_554 S
C587 C588 1.376 . A
C587 H849 1.101 . S
C588 H850 1.099 . S
C589 C590 1.408 . A
C589 C594 1.408 . A
C589 C602 1.408 . A
C590 C591 1.420 . S
C590 C608 1.415 . A
C591 C592 1.408 . A
C591 C601 1.415 . A
C592 C593 1.408 . A
C592 C598 1.408 . A
C593 C594 1.420 . S
C593 C595 1.415 . A
C594 C605 1.415 . A
C595 C596 1.376 . A
C595 H851 1.098 . S
C596 C597 1.387 . A
C596 H852 1.102 . S
C597 C598 1.399 . A
C597 C338 1.498 1_554 S
C598 C599 1.399 . A
C599 C600 1.387 . A
C599 C399 1.499 1_554 S
C600 C601 1.377 . A
C600 H853 1.102 . S
C601 H854 1.099 . S
C602 C603 1.399 . A
C602 C606 1.399 . A
C603 C604 1.387 . A
C603 C400 1.498 1_554 S
C604 C605 1.376 . A
C604 H855 1.102 . S
C605 H856 1.098 . S
C606 C607 1.387 . A
C606 C339 1.499 1_554 S
C607 C608 1.377 . A
C607 H857 1.102 . S
C608 H858 1.098 . S
C609 C610 1.407 . A
C609 C614 1.408 . A
C609 C622 1.411 . A
C610 C611 1.422 . S
C610 C628 1.414 . A
C611 C612 1.408 . A
C611 C621 1.414 . A
C612 C613 1.408 . A
C612 C618 1.411 . A
C613 C614 1.423 . S
C613 C615 1.415 . A
C614 C625 1.414 . A
C615 C616 1.376 . A
C615 H859 1.098 . S
C616 C617 1.385 . A
C616 H860 1.102 . S
C617 C618 1.400 . A
C617 C435 1.499 1_454 S
C618 C619 1.399 . A
C619 C620 1.385 . A
C619 C347 1.498 1_454 S
C620 C621 1.375 . A
C620 H861 1.102 . S
C621 H862 1.097 . S
C622 C623 1.400 . A
C622 C626 1.400 . A
C623 C624 1.385 . A
C623 C346 1.498 1_454 S
C624 C625 1.375 . A
C624 H863 1.101 . S
C625 H864 1.097 . S
C626 C627 1.385 . A
C626 C436 1.498 1_454 S
C627 C628 1.375 . A
C627 H865 1.102 . S
C628 H866 1.097 . S
C629 C630 1.408 . A
C629 C634 1.407 . A
C629 C642 1.410 . A
C630 C631 1.421 . S
C630 C648 1.414 . A
C631 C632 1.407 . A
C631 C641 1.415 . A
C632 C633 1.408 . A
C632 C638 1.409 . A
C633 C634 1.421 . S
C633 C635 1.414 . A
C634 C645 1.414 . A
C635 C636 1.376 . A
C635 H867 1.098 . S
C636 C637 1.386 . A
C636 H868 1.101 . S
C637 C638 1.399 . A
C637 C366 1.497 1_454 S
C638 C639 1.400 . A
C639 C640 1.386 . A
C639 C441 1.499 1_454 S
C640 C641 1.377 . A
C640 H869 1.102 . S
C641 H870 1.098 . S
C642 C643 1.400 . A
C642 C646 1.399 . A
C643 C644 1.386 . A
C643 C442 1.498 1_454 S
C644 C645 1.376 . A
C644 H871 1.101 . S
C645 H872 1.098 . S
C646 C647 1.386 . A
C646 C367 1.498 1_454 S
C647 C648 1.376 . A
C647 H873 1.101 . S
C648 H874 1.098 . S
C649 C650 1.408 . A
C649 C654 1.408 . A
C649 C662 1.411 . A
C650 C651 1.423 . S
C650 C668 1.414 . A
C651 C652 1.408 . A
C651 C661 1.414 . A
C652 C653 1.408 . A
C652 C658 1.411 . A
C653 C654 1.423 . S
C653 C655 1.414 . A
C654 C665 1.414 . A
C655 C656 1.375 . A
C655 H875 1.097 . S
C656 C657 1.385 . A
C656 H876 1.101 . S
C657 C658 1.400 . A
C657 C370 1.498 1_554 S
C658 C659 1.400 . A
C659 C660 1.385 . A
C659 C411 1.498 1_554 S
C660 C661 1.375 . A
C660 H877 1.102 . S
C661 H878 1.098 . S
C662 C663 1.400 . A
C662 C666 1.400 . A
C663 C664 1.385 . A
C663 C412 1.498 1_554 S
C664 C665 1.375 . A
C664 H879 1.101 . S
C665 H880 1.097 . S
C666 C667 1.385 . A
C666 C371 1.497 1_554 S
C667 C668 1.375 . A
C667 H881 1.102 . S
C668 H882 1.097 . S
C669 C670 1.407 . A
C669 C674 1.407 . A
C669 C682 1.407 . A
C670 C671 1.419 . S
C670 C688 1.415 . A
C671 C672 1.407 . A
C671 C681 1.415 . A
C672 C673 1.407 . A
C672 C678 1.414 . A
C673 C674 1.420 . S
C673 C675 1.416 . A
C674 C685 1.416 . A
C675 C676 1.382 . A
C675 H883 1.098 . S
C676 C677 1.381 . A
C676 H884 1.101 . S
C677 C678 1.422 . A
C677 H885 1.098 . S
C678 C679 1.418 . A
C679 C680 1.384 . A
C679 C358 1.512 1_554 S
C680 C681 1.375 . A
C680 H886 1.101 . S
C681 H887 1.098 . S
C682 C683 1.399 . A
C682 C686 1.399 . A
C683 C684 1.388 . A
C683 C359 1.500 1_554 S
C684 C685 1.378 . A
C684 H888 1.101 . S
C685 H889 1.098 . S
C686 C687 1.387 . A
C686 C448 1.496 1_544 S
C687 C688 1.377 . A
C687 H890 1.101 . S
C688 H891 1.098 . S
C689 C690 1.407 . A
C689 C694 1.408 . A
C689 C702 1.411 . A
C690 C691 1.422 . S
C690 C708 1.415 . A
C691 C692 1.408 . A
C691 C701 1.414 . A
C692 C693 1.407 . A
C692 C698 1.411 . A
C693 C694 1.423 . S
C693 C695 1.415 . A
C694 C705 1.414 . A
C695 C696 1.375 . A
C695 H892 1.098 . S
C696 C697 1.385 . A
C696 H893 1.101 . S
C697 C698 1.400 . A
C697 C383 1.499 1_544 S
C698 C699 1.400 . A
C699 C700 1.385 . A
C699 C453 1.497 1_544 S
C700 C701 1.375 . A
C700 H894 1.102 . S
C701 H895 1.098 . S
C702 C703 1.400 . A
C702 C706 1.400 . A
C703 C704 1.386 . A
C703 C454 1.498 1_544 S
C704 C705 1.376 . A
C704 H896 1.102 . S
C705 H897 1.098 . S
C706 C707 1.385 . A
C706 C382 1.498 1_544 S
C707 C708 1.375 . A
C707 H898 1.101 . S
C708 H899 1.098 . S
C709 C710 1.408 . A
C709 C714 1.407 . A
C709 C722 1.411 . A
C710 C711 1.422 . S
C710 C728 1.414 . A
C711 C712 1.409 . A
C711 C721 1.413 . A
C712 C713 1.407 . A
C712 C718 1.412 . A
C713 C714 1.423 . S
C713 C715 1.415 . A
C714 C725 1.414 . A
C715 C716 1.375 . A
C715 H900 1.097 . S
C716 C717 1.384 . A
C716 H901 1.102 . S
C717 C718 1.400 . A
C717 C386 1.500 1_544 S
C718 C719 1.399 . A
C719 C720 1.385 . A
C719 C417 1.496 1_554 S
C720 C721 1.374 . A
C720 H902 1.101 . S
C721 H903 1.096 . S
C722 C723 1.399 . A
C722 C726 1.399 . A
C723 C724 1.385 . A
C723 C418 1.499 1_554 S
C724 C725 1.376 . A
C724 H940 1.102 . S
C725 H904 1.097 . S
C726 C727 1.385 . A
C726 C387 1.497 1_544 S
C727 C728 1.375 . A
C727 H905 1.101 . S
C728 H906 1.097 . S
C729 C730 1.407 . A
C729 C734 1.407 . A
C729 C742 1.411 . A
C730 C731 1.423 . S
C730 C748 1.414 . A
C731 C732 1.408 . A
C731 C741 1.415 . A
C732 C733 1.407 . A
C732 C738 1.411 . A
C733 C734 1.421 . S
C733 C735 1.414 . A
C734 C745 1.414 . A
C735 C736 1.376 . A
C735 H907 1.098 . S
C736 C737 1.386 . A
C736 H908 1.102 . S
C737 C738 1.400 . A
C737 C465 1.498 1_554 S
C738 C739 1.400 . A
C739 C740 1.386 . A
C739 C374 1.499 1_554 S
C740 C741 1.376 . A
C740 H909 1.101 . S
C741 H910 1.098 . S
C742 C743 1.399 . A
C742 C746 1.400 . A
C743 C744 1.386 . A
C743 C375 1.497 1_554 S
C744 C745 1.375 . A
C744 H911 1.102 . S
C745 H912 1.097 . S
C746 C747 1.386 . A
C746 C466 1.500 1_554 S
C747 C748 1.377 . A
C747 H913 1.102 . S
C748 H914 1.098 . S
C749 C750 1.408 . A
C749 C754 1.407 . A
C749 C762 1.410 . A
C750 C751 1.422 . S
C750 C768 1.414 . A
C751 C752 1.408 . A
C751 C761 1.415 . A
C752 C753 1.407 . A
C752 C758 1.410 . A
C753 C754 1.421 . S
C753 C755 1.414 . A
C754 C765 1.414 . A
C755 C756 1.376 . A
C755 H915 1.098 . S
C756 C757 1.386 . A
C756 H916 1.101 . S
C757 C758 1.400 . A
C757 C378 1.496 1_454 S
C758 C759 1.399 . A
C759 C760 1.386 . A
C759 C459 1.498 1_554 S
C760 C761 1.376 . A
C760 H917 1.102 . S
C761 H918 1.098 . S
C762 C763 1.399 . A
C762 C766 1.399 . A
C763 C764 1.386 . A
C763 C460 1.497 1_554 S
C764 C765 1.375 . A
C764 H919 1.101 . S
C765 H920 1.097 . S
C766 C767 1.386 . A
C766 C379 1.499 1_454 S
C767 C768 1.377 . A
C767 H921 1.101 . S
C768 H922 1.098 . S
C769 C770 1.407 . A
C769 C774 1.406 . A
C769 C782 1.415 . A
C770 C771 1.421 . S
C770 C788 1.416 . A
C771 C772 1.407 . A
C771 C781 1.415 . A
C772 C773 1.407 . A
C772 C778 1.409 . A
C773 C774 1.421 . S
C773 C775 1.415 . A
C774 C785 1.416 . A
C775 C776 1.376 . A
C775 H923 1.098 . S
C776 C777 1.386 . A
C776 H924 1.102 . S
C777 C778 1.400 . A
C777 C478 1.498 1_544 S
C778 C779 1.400 . A
C779 C780 1.386 . A
C779 C390 1.498 1_544 S
C780 C781 1.376 . A
C780 H925 1.101 . S
C781 H926 1.098 . S
C782 C783 1.420 . A
C782 C786 1.417 . A
C783 C784 1.380 . A
C783 H927 1.099 . S
C784 C785 1.381 . A
C784 H928 1.101 . S
C785 H929 1.098 . S
C786 C787 1.382 . A
C786 C477 1.511 1_544 S
C787 C788 1.375 . A
C787 H930 1.101 . S
C788 H931 1.098 . S
C789 C790 1.408 . A
C789 C794 1.408 . A
C789 C802 1.411 . A
C790 C791 1.422 . S
C790 C808 1.414 . A
C791 C792 1.408 . A
C791 C801 1.415 . A
C792 C793 1.408 . A
C792 C798 1.411 . A
C793 C794 1.422 . S
C793 C795 1.414 . A
C794 C805 1.414 . A
C795 C796 1.376 . A
C795 H932 1.098 . S
C796 C797 1.385 . A
C796 H933 1.101 . S
C797 C798 1.400 . A
C797 C331 1.498 1_545 S
C798 C799 1.400 . A
C799 C800 1.385 . A
C799 C484 1.497 1_444 S
C800 C801 1.375 . A
C800 H934 1.101 . S
C801 H935 1.098 . S
C802 C803 1.400 . A
C802 C806 1.400 . A
C803 C804 1.385 . A
C803 C483 1.499 1_444 S
C804 C805 1.376 . A
C804 H936 1.101 . S
C805 H937 1.098 . S
C806 C807 1.385 . A
C806 C334 1.497 1_445 S
C807 C808 1.375 . A
C807 H938 1.101 . S
C808 H939 1.098 . S
