# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Abbie Trewin' _publ_contact_author_name 'Abbie Trewin' _publ_contact_author_email ABBIET@LIV.AC.UK _publ_section_title ; Predicting crystalline polyamic acids as precursors to porous polyimides ; # Attachment 'A1_PI.cif' data_Autosave\of\A1 _database_code_depnum_ccdc_archive 'CCDC 731599' #TrackingRef 'A1_PI.cif' _audit_creation_date 2010-01-15 _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 12.5204 _cell_length_b 4.7601 _cell_length_c 4.7547 _cell_angle_alpha 78.5556 _cell_angle_beta 102.5961 _cell_angle_gamma 102.5868 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 C1 C -0.10016 0.45655 0.13079 0.00000 Uiso 1.00 C2 C -0.06682 0.29051 -0.03487 0.00000 Uiso 1.00 C3 C 0.04379 0.28984 -0.03572 0.00000 Uiso 1.00 C4 C 0.13239 0.45529 0.12920 0.00000 Uiso 1.00 C5 C 0.09906 0.62132 0.29487 0.00000 Uiso 1.00 C6 C -0.01155 0.62199 0.29572 0.00000 Uiso 1.00 N7 N 0.24706 0.45473 0.12856 0.00000 Uiso 1.00 C8 C 0.33829 0.62006 0.29394 0.00000 Uiso 1.00 C9 C 0.43845 0.55301 0.22697 0.00000 Uiso 1.00 C10 C 0.40621 0.35699 0.03100 0.00000 Uiso 1.00 C11 C 0.28363 0.28920 -0.03692 0.00000 Uiso 1.00 C12 C 0.48317 0.25441 -0.07145 0.00000 Uiso 1.00 C13 C 0.59378 0.35882 0.03303 0.00000 Uiso 1.00 C14 C 0.62602 0.55485 0.22900 0.00000 Uiso 1.00 C15 C 0.54906 0.65742 0.33144 0.00000 Uiso 1.00 C16 C 0.74861 0.62264 0.29691 0.00000 Uiso 1.00 N17 N 0.78517 0.45711 0.13144 0.00000 Uiso 1.00 C18 C 0.69394 0.29177 -0.03394 0.00000 Uiso 1.00 O19 O 0.33409 0.78196 0.45589 0.00000 Uiso 1.00 O20 O 0.22561 0.12758 -0.19863 0.00000 Uiso 1.00 O21 O 0.80663 0.78426 0.45862 0.00000 Uiso 1.00 O22 O 0.69814 0.12988 -0.19590 0.00000 Uiso 1.00 H23 H -0.12507 0.14806 -0.17683 0.00000 Uiso 1.00 H24 H 0.05462 0.14708 -0.17814 0.00000 Uiso 1.00 H25 H 0.15730 0.76377 0.43682 0.00000 Uiso 1.00 H26 H -0.02239 0.76476 0.43814 0.00000 Uiso 1.00 H27 H 0.45836 0.09953 -0.22630 0.00000 Uiso 1.00 H28 H 0.57387 0.81231 0.48630 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 1.398 . A C1 C6 1.397 . A C1 N17 1.437 1_455 S C2 C3 1.386 . A C2 H23 1.095 . S C3 C4 1.397 . A C3 H24 1.096 . S C4 C5 1.398 . A C4 N7 1.437 . S C5 C6 1.386 . A C5 H25 1.095 . S C6 H26 1.096 . S N7 C8 1.416 . S N7 C11 1.418 . S C8 O19 1.208 . D C8 C9 1.471 . S C9 C10 1.385 . A C9 C15 1.382 . A C10 C12 1.381 . A C10 C11 1.474 . S C11 O20 1.208 . D C12 H27 1.095 . S C12 C13 1.382 . A C13 C14 1.385 . A C13 C18 1.471 . S C14 C15 1.381 . A C14 C16 1.474 . S C15 H28 1.095 . S C16 N17 1.418 . S C16 O21 1.208 . D N17 C18 1.416 . S N17 C1 1.437 1_655 S C18 O22 1.208 . D # Attachment 'A3_PAA_meta.cif' data_Autosave\of\A3_cis-round2- _database_code_depnum_ccdc_archive 'CCDC 762148' #TrackingRef 'A3_PAA_meta.cif' _audit_creation_date 2010-01-15 _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 19.2677 _cell_length_b 20.7831 _cell_length_c 5.8147 _cell_angle_alpha 87.8293 _cell_angle_beta 93.3504 _cell_angle_gamma 60.0000 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 C1 C 0.34143 -0.67634 0.24784 0.00000 Uiso 1.00 C2 C 0.30737 -0.72128 0.20743 0.00000 Uiso 1.00 C3 C 0.35033 -0.78908 0.10485 0.00000 Uiso 1.00 C4 C 0.42684 -0.80992 0.03736 0.00000 Uiso 1.00 C5 C 0.46250 -0.76595 0.07624 0.00000 Uiso 1.00 C6 C 0.41975 -0.70050 0.18903 0.00000 Uiso 1.00 N7 N 0.45745 -0.66058 0.27517 0.00000 Uiso 1.00 N8 N 0.23080 -0.70140 0.28346 0.00000 Uiso 1.00 H9 H 0.30912 -0.62510 0.33182 0.00000 Uiso 1.00 H10 H 0.32553 -0.82561 0.08906 0.00000 Uiso 1.00 H11 H 0.52246 -0.78336 0.02709 0.00000 Uiso 1.00 C12 C 0.20272 -0.66574 0.48106 0.00000 Uiso 1.00 C13 C 0.12090 -0.65193 0.53496 0.00000 Uiso 1.00 C14 C 0.18166 -0.77307 0.78567 0.00000 Uiso 1.00 O15 O 0.18840 -0.79544 0.99535 0.00000 Uiso 1.00 O16 O 0.23747 -0.64038 0.61002 0.00000 Uiso 1.00 C17 C 0.05506 -0.58170 0.46183 0.00000 Uiso 1.00 C18 C -0.02200 -0.56012 0.52872 0.00000 Uiso 1.00 C19 C -0.03322 -0.61067 0.66990 0.00000 Uiso 1.00 C20 C 0.03280 -0.68005 0.74881 0.00000 Uiso 1.00 C21 C 0.11023 -0.70148 0.68192 0.00000 Uiso 1.00 H22 H 0.06281 -0.54210 0.35491 0.00000 Uiso 1.00 H23 H 0.02521 -0.71860 0.86171 0.00000 Uiso 1.00 C24 C -0.08806 -0.48521 0.43963 0.00000 Uiso 1.00 N25 N -0.16182 -0.45678 0.53996 0.00000 Uiso 1.00 C26 C -0.15794 -0.45446 0.78378 0.00000 Uiso 1.00 O27 O -0.20475 -0.46087 0.91315 0.00000 Uiso 1.00 O28 O -0.08037 -0.44802 0.27602 0.00000 Uiso 1.00 C29 C 0.72967 -0.34288 0.30814 0.00000 Uiso 1.00 C30 C 0.75983 -0.41525 0.40578 0.00000 Uiso 1.00 C31 C 0.71593 -0.45129 0.38364 0.00000 Uiso 1.00 C32 C 0.63651 -0.41208 0.28278 0.00000 Uiso 1.00 C33 C 0.60403 -0.33991 0.18044 0.00000 Uiso 1.00 C34 C 0.65265 -0.30694 0.18660 0.00000 Uiso 1.00 N35 N 0.62381 -0.23685 0.05676 0.00000 Uiso 1.00 N36 N 0.59343 -0.45244 0.29849 0.00000 Uiso 1.00 H37 H 0.76538 -0.31616 0.31696 0.00000 Uiso 1.00 H38 H 0.74118 -0.50832 0.45200 0.00000 Uiso 1.00 H39 H 0.54339 -0.31102 0.09517 0.00000 Uiso 1.00 C40 C 0.55974 -0.45745 0.50038 0.00000 Uiso 1.00 C41 C 0.57794 -0.53708 0.54467 0.00000 Uiso 1.00 C42 C 0.68129 -0.56528 0.88962 0.00000 Uiso 1.00 C43 C 0.76222 -0.20418 -0.23360 0.00000 Uiso 1.00 C44 C 0.62836 -0.12554 -0.07470 0.00000 Uiso 1.00 C45 C 0.64754 -0.18634 0.10995 0.00000 Uiso 1.00 O46 O 0.52332 -0.40559 0.62888 0.00000 Uiso 1.00 O47 O 0.70774 -0.59532 1.09256 0.00000 Uiso 1.00 O48 O 0.77933 -0.26542 -0.13356 0.00000 Uiso 1.00 O49 O 0.68145 -0.18746 0.30468 0.00000 Uiso 1.00 C50 C 0.54362 -0.56471 0.38552 0.00000 Uiso 1.00 C51 C 0.56652 -0.64025 0.39741 0.00000 Uiso 1.00 C52 C 0.62446 -0.68938 0.57535 0.00000 Uiso 1.00 C53 C 0.65669 -0.66148 0.73958 0.00000 Uiso 1.00 C54 C 0.63531 -0.58630 0.72360 0.00000 Uiso 1.00 C55 C 0.68472 -0.13292 -0.23193 0.00000 Uiso 1.00 C56 C 0.66593 -0.07237 -0.38848 0.00000 Uiso 1.00 C57 C 0.59437 -0.00377 -0.38311 0.00000 Uiso 1.00 C58 C 0.53814 0.00391 -0.22366 0.00000 Uiso 1.00 C59 C 0.55571 -0.05799 -0.07405 0.00000 Uiso 1.00 H60 H 0.50047 -0.52728 0.24564 0.00000 Uiso 1.00 H61 H 0.69950 -0.69857 0.87905 0.00000 Uiso 1.00 H62 H 0.70755 -0.07824 -0.51461 0.00000 Uiso 1.00 H63 H 0.51386 -0.05235 0.05220 0.00000 Uiso 1.00 C64 C 0.58684 0.05784 -0.54079 0.00000 Uiso 1.00 N65 N 0.47776 0.11852 -0.04430 0.00000 Uiso 1.00 C66 C 0.46179 0.07629 -0.18749 0.00000 Uiso 1.00 C67 C 0.52908 -0.66718 0.21688 0.00000 Uiso 1.00 C68 C 0.64938 -0.76896 0.59250 0.00000 Uiso 1.00 O69 O 0.39232 0.08973 -0.26909 0.00000 Uiso 1.00 O70 O 0.62105 0.04822 -0.72533 0.00000 Uiso 1.00 O71 O 0.56063 -0.69219 0.03161 0.00000 Uiso 1.00 O72 O 0.61633 -0.79793 0.47677 0.00000 Uiso 1.00 O73 O 0.71598 0.18764 0.74995 0.00000 Uiso 1.00 O74 O 0.23805 0.19208 0.63407 0.00000 Uiso 1.00 O75 O 0.54115 0.12685 -0.45951 0.00000 Uiso 1.00 H76 H 0.43622 -0.63471 0.42201 0.00000 Uiso 1.00 H77 H 0.20354 -0.72907 0.21595 0.00000 Uiso 1.00 H78 H 0.53781 0.09849 -0.00111 0.00000 Uiso 1.00 H79 H 0.72743 0.13524 0.76083 0.00000 Uiso 1.00 H80 H 0.29518 0.15050 0.69673 0.00000 Uiso 1.00 H81 H 0.54932 0.16592 -0.54040 0.00000 Uiso 1.00 O82 O 0.69372 0.48886 0.79368 0.00000 Uiso 1.00 H83 H 0.61991 -0.50117 0.21890 0.00000 Uiso 1.00 H84 H 0.72860 0.50529 0.88259 0.00000 Uiso 1.00 O85 O 0.90364 0.55624 0.85176 0.00000 Uiso 1.00 H86 H -0.09301 -0.59610 0.71604 0.00000 Uiso 1.00 H87 H 0.91215 0.55733 1.02890 0.00000 Uiso 1.00 O88 O 1.81802 0.80357 -0.35801 0.00000 Uiso 1.00 H89 H 0.59489 -0.23017 -0.10252 0.00000 Uiso 1.00 H90 H 1.86688 0.75364 -0.36168 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 1.403 . A C1 C6 1.401 . A C1 H9 1.083 . S C2 C3 1.408 . A C2 N8 1.422 . S C3 C4 1.399 . A C3 H10 1.084 . S C4 C5 1.408 . A C4 N65 1.431 1_545 S C5 C6 1.403 . A C5 H11 1.084 . S C6 N7 1.435 . S N7 C67 1.381 . S N7 H76 1.020 . S N8 C12 1.378 . S N8 H77 1.027 . S C12 C13 1.509 . S C12 O16 1.270 . D C13 C17 1.400 . A C13 C21 1.414 . A C14 O15 1.264 . D C14 C21 1.503 . S C14 O74 1.362 1_545 A C17 C18 1.404 . A C17 H22 1.087 . S C18 C19 1.417 . A C18 C24 1.481 . S C19 C20 1.398 . A C19 H86 1.088 . S C20 C21 1.411 . A C20 H23 1.088 . S C24 O28 1.265 . D C24 N25 1.412 . S N25 C26 1.419 . S N25 C30 1.463 1_455 S C26 O27 1.261 . D C26 O85 1.352 1_445 A C29 C30 1.395 . A C29 C34 1.410 . A C29 H37 1.079 . S C30 C31 1.386 . S C30 N25 1.463 1_655 S C31 C32 1.401 . A C31 H38 1.079 . S C32 C33 1.395 . A C32 N36 1.449 . S C33 C34 1.410 . A C33 H39 1.086 . S C34 N35 1.435 . S N35 C45 1.376 . S N35 H89 1.020 . S N36 C40 1.399 . S N36 H83 1.023 . S C40 C41 1.518 . S C40 O46 1.256 . D C41 C50 1.404 . A C41 C54 1.416 . A C42 O47 1.264 . D C42 C54 1.492 . S C42 O82 1.368 1_545 A C43 O48 1.253 . D C43 C55 1.488 . S C43 O88 1.400 1_445 S C44 C45 1.507 . S C44 C55 1.414 . A C44 C59 1.402 . A C45 O49 1.267 . D C50 C51 1.400 . A C50 H60 1.088 . S C51 C52 1.416 . A C51 C67 1.515 . S C52 C53 1.402 . A C52 C68 1.471 . S C53 C54 1.400 . A C53 H61 1.082 . S C55 C56 1.401 . A C56 C57 1.406 . A C56 H62 1.083 . S C57 C58 1.419 . A C57 C64 1.487 . S C58 C59 1.404 . A C58 C66 1.523 . S C59 H63 1.088 . S C64 O70 1.262 . D C64 O75 1.376 . S N65 C66 1.362 . S N65 H78 1.025 . S N65 C4 1.431 1_565 S C66 O69 1.279 . D C67 O71 1.266 . D C68 O72 1.259 . D C68 O73 1.393 1_545 A O73 H79 0.996 . S O73 C68 1.393 1_565 A O74 H80 1.034 . S O74 C14 1.362 1_565 A O75 H81 1.006 . S O82 H84 1.019 . S O82 C42 1.368 1_565 A O85 H87 1.036 . S O85 C26 1.352 1_665 A O88 H90 0.995 . S O88 C43 1.400 1_665 S # Attachment 'A3_PAA_para.cif' data_Autosave\of\A3_Dmolcalc _database_code_depnum_ccdc_archive 'CCDC 762149' #TrackingRef 'A3_PAA_para.cif' _audit_creation_date 2010-01-15 _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 22.6084 _cell_length_b 20.6661 _cell_length_c 6.0385 _cell_angle_alpha 65.0853 _cell_angle_beta 99.7228 _cell_angle_gamma 56.8121 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 C1 C 0.34675 -0.66074 0.43369 0.00000 Uiso 1.00 C2 C 0.32097 -0.70754 0.41467 0.00000 Uiso 1.00 C3 C 0.35355 -0.76672 0.32927 0.00000 Uiso 1.00 C4 C 0.41219 -0.77701 0.25522 0.00000 Uiso 1.00 C5 C 0.43831 -0.73070 0.27260 0.00000 Uiso 1.00 C6 C 0.40694 -0.67447 0.36597 0.00000 Uiso 1.00 N7 N 0.44521 -0.64019 0.41269 0.00000 Uiso 1.00 N8 N 0.25699 -0.69148 0.47540 0.00000 Uiso 1.00 H9 H 0.32185 -0.61632 0.50357 0.00000 Uiso 1.00 H10 H 0.33532 -0.80531 0.32779 0.00000 Uiso 1.00 H11 H 0.48425 -0.73991 0.21834 0.00000 Uiso 1.00 C12 C 0.26106 -0.76461 0.64859 0.00000 Uiso 1.00 C13 C 0.18362 -0.72852 0.65598 0.00000 Uiso 1.00 C14 C 0.16359 -0.81524 0.47837 0.00000 Uiso 1.00 O15 O 0.10940 -0.79326 0.28117 0.00000 Uiso 1.00 O16 O 0.32466 -0.85643 0.78558 0.00000 Uiso 1.00 C17 C 0.15364 -0.66830 0.73900 0.00000 Uiso 1.00 C18 C 0.07580 -0.62072 0.71453 0.00000 Uiso 1.00 C19 C 0.02523 -0.62840 0.57589 0.00000 Uiso 1.00 C20 C 0.05775 -0.69450 0.51519 0.00000 Uiso 1.00 C21 C 0.13848 -0.74914 0.56498 0.00000 Uiso 1.00 H22 H 0.19135 -0.65813 0.82497 0.00000 Uiso 1.00 H23 H 0.01921 -0.70223 0.41955 0.00000 Uiso 1.00 C24 C 0.05390 -0.56698 0.84046 0.00000 Uiso 1.00 N25 N -0.11708 -0.49920 0.17782 0.00000 Uiso 1.00 C26 C -0.06528 -0.56318 0.47006 0.00000 Uiso 1.00 O27 O -0.09288 -0.56414 0.63985 0.00000 Uiso 1.00 O28 O 0.09442 -0.54842 0.91316 0.00000 Uiso 1.00 C29 C 0.74712 -0.33166 -0.06894 0.00000 Uiso 1.00 C30 C 0.79402 -0.43187 0.06102 0.00000 Uiso 1.00 C31 C 0.76200 -0.47442 0.12352 0.00000 Uiso 1.00 C32 C 0.67974 -0.41541 0.06164 0.00000 Uiso 1.00 C33 C 0.63133 -0.31535 -0.06401 0.00000 Uiso 1.00 C34 C 0.66538 -0.27426 -0.12385 0.00000 Uiso 1.00 N35 N 0.61713 -0.17811 -0.19940 0.00000 Uiso 1.00 N36 N 0.64358 -0.45330 0.13379 0.00000 Uiso 1.00 H37 H 0.77478 -0.30171 -0.10044 0.00000 Uiso 1.00 H38 H 0.80104 -0.55224 0.22800 0.00000 Uiso 1.00 H39 H 0.56968 -0.27128 -0.09590 0.00000 Uiso 1.00 C40 C 0.59211 -0.49911 0.58724 0.00000 Uiso 1.00 C41 C 0.57116 -0.52324 0.40402 0.00000 Uiso 1.00 C42 C 0.67843 -0.54856 0.25839 0.00000 Uiso 1.00 C43 C 0.64710 -0.14365 -0.11779 0.00000 Uiso 1.00 C44 C 0.54559 -0.08903 0.05618 0.00000 Uiso 1.00 C45 C 0.52861 -0.15124 0.06327 0.00000 Uiso 1.00 O46 O 0.54291 -0.43958 0.61878 0.00000 Uiso 1.00 O47 O 0.74599 -0.61363 0.28795 0.00000 Uiso 1.00 O48 O 0.71066 -0.16089 -0.12003 0.00000 Uiso 1.00 O49 O 0.47186 -0.12454 -0.13663 0.00000 Uiso 1.00 C50 C 0.50539 -0.51878 0.36374 0.00000 Uiso 1.00 C51 C 0.49697 -0.56402 0.25806 0.00000 Uiso 1.00 C52 C 0.55852 -0.61925 0.20909 0.00000 Uiso 1.00 C53 C 0.62005 -0.61705 0.22920 0.00000 Uiso 1.00 C54 C 0.62382 -0.56468 0.30932 0.00000 Uiso 1.00 C55 C 0.60216 -0.08838 -0.01692 0.00000 Uiso 1.00 C56 C 0.62016 -0.03703 0.01940 0.00000 Uiso 1.00 C57 C 0.58106 0.01680 0.11425 0.00000 Uiso 1.00 C58 C 0.51809 0.02488 0.15462 0.00000 Uiso 1.00 C59 C 0.50302 -0.03027 0.13150 0.00000 Uiso 1.00 H60 H 0.46330 -0.48351 0.42693 0.00000 Uiso 1.00 H61 H 0.66322 -0.65188 0.16864 0.00000 Uiso 1.00 H62 H 0.66688 -0.04184 -0.02170 0.00000 Uiso 1.00 H63 H 0.45682 -0.02569 0.17520 0.00000 Uiso 1.00 C64 C 0.61008 0.06177 0.17363 0.00000 Uiso 1.00 N65 N 0.44807 0.16711 0.15642 0.00000 Uiso 1.00 C66 C 0.47037 0.07923 0.25487 0.00000 Uiso 1.00 C67 C 0.42512 -0.55748 0.19587 0.00000 Uiso 1.00 C68 C 0.55873 -0.67448 0.10914 0.00000 Uiso 1.00 O69 O 0.45322 0.04243 0.42851 0.00000 Uiso 1.00 O70 O 0.58092 0.14542 -0.01552 0.00000 Uiso 1.00 O71 O 0.35774 -0.48685 -0.04355 0.00000 Uiso 1.00 O72 O 0.49720 -0.64354 -0.08383 0.00000 Uiso 1.00 O73 O 0.63738 0.23372 0.23247 0.00000 Uiso 1.00 O74 O 0.67868 0.43679 0.74803 0.00000 Uiso 1.00 O75 O 0.58377 0.75224 0.32011 0.00000 Uiso 1.00 O76 O 0.99047 0.45554 0.89439 0.00000 Uiso 1.00 O77 O 0.24575 0.09927 0.62309 0.00000 Uiso 1.00 O78 O 0.67289 0.00450 0.45105 0.00000 Uiso 1.00 H79 H 0.49506 -0.68573 0.61472 0.00000 Uiso 1.00 H80 H 0.20115 -0.61986 0.35330 0.00000 Uiso 1.00 H81 H -0.09221 -0.49362 0.05114 0.00000 Uiso 1.00 H82 H 0.55455 -0.13550 -0.28491 0.00000 Uiso 1.00 H83 H 0.58369 -0.40336 0.07911 0.00000 Uiso 1.00 H84 H 0.46161 0.19372 0.00994 0.00000 Uiso 1.00 H85 H 0.68143 0.20896 0.40572 0.00000 Uiso 1.00 H86 H 0.70045 0.43941 0.90054 0.00000 Uiso 1.00 H87 H 0.62398 0.73830 0.47703 0.00000 Uiso 1.00 H88 H 0.96374 0.43209 0.84281 0.00000 Uiso 1.00 H89 H 0.28606 0.09394 0.75277 0.00000 Uiso 1.00 H90 H 0.69227 -0.06165 0.59580 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 1.406 . A C1 C6 1.401 . A C1 H9 1.086 . S C2 C3 1.406 . A C2 N8 1.447 . S C3 C4 1.405 . A C3 H10 1.082 . S C4 C5 1.399 . A C4 N65 1.437 1_545 A C5 C6 1.399 . A C5 H11 1.083 . S C6 N7 1.445 . S N7 C67 1.381 . S N7 H79 1.025 . S N8 C12 1.367 . S N8 H80 1.024 . S C12 C13 1.499 . S C12 O16 1.281 . D C13 C17 1.406 . A C13 C21 1.417 . A C14 O15 1.252 . D C14 C21 1.522 . S C14 O77 1.376 1_545 A C17 C18 1.407 . A C17 H22 1.086 . S C18 C19 1.421 . A C18 C24 1.514 . S C19 C20 1.398 . A C19 C26 1.492 . S C20 C21 1.403 . A C20 H23 1.086 . S C24 O28 1.253 . D C24 O76 1.391 1_445 S N25 C26 1.369 . S N25 H81 1.028 . S N25 C30 1.451 1_455 A C26 O27 1.286 . D C29 C30 1.405 . A C29 C34 1.412 . A C29 H37 1.084 . S C30 C31 1.396 . S C30 N25 1.451 1_655 A C31 C32 1.409 . A C31 H38 1.080 . S C32 C33 1.403 . A C32 N36 1.416 . S C33 C34 1.413 . A C33 H39 1.087 . S C34 N35 1.429 . S N35 C43 1.386 . S N35 H82 1.025 . S N36 C42 1.384 . S N36 H83 1.020 . S C40 C41 1.498 . S C40 O46 1.248 . 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0.75700 0.71621 0.00000 Uiso 1.00 C455 C 0.91308 0.75366 0.68744 0.00000 Uiso 1.00 C456 C 0.93107 0.72657 0.68357 0.00000 Uiso 1.00 C457 C 0.87762 0.78286 0.72748 0.00000 Uiso 1.00 N458 N 0.86875 0.77370 0.75802 0.00000 Uiso 1.00 H459 H 0.92124 0.68961 0.75475 0.00000 Uiso 1.00 H460 H 0.91079 0.77142 0.66877 0.00000 Uiso 1.00 C463 C 0.68824 0.72566 0.93439 0.00000 Uiso 1.00 C464 C 0.67729 0.69579 0.94190 0.00000 Uiso 1.00 C465 C 0.65531 0.69399 0.96622 0.00000 Uiso 1.00 C466 C 0.64461 0.72077 0.98204 0.00000 Uiso 1.00 C467 C 0.65571 0.75060 0.97471 0.00000 Uiso 1.00 C468 C 0.67788 0.75234 0.95059 0.00000 Uiso 1.00 C469 C 0.62118 0.71124 1.00616 0.00000 Uiso 1.00 N470 N 0.61954 0.67839 1.00339 0.00000 Uiso 1.00 C472 C 1.22448 0.24353 0.92652 0.00000 Uiso 1.00 C473 C 1.19571 0.23034 0.94198 0.00000 Uiso 1.00 C474 C 1.16884 0.24803 0.93313 0.00000 Uiso 1.00 C475 C 1.13830 0.24144 0.94430 0.00000 Uiso 1.00 C476 C 1.13596 0.21623 0.96476 0.00000 Uiso 1.00 C477 C 1.16277 0.19836 0.97346 0.00000 Uiso 1.00 C478 C 1.19333 0.20498 0.96229 0.00000 Uiso 1.00 C479 C 1.10731 0.20373 0.98089 0.00000 Uiso 1.00 N480 N 1.11910 0.17843 0.99876 0.00000 Uiso 1.00 H481 H 0.68558 0.67476 0.92932 0.00000 Uiso 1.00 H482 H 0.64745 0.77163 0.98731 0.00000 Uiso 1.00 H483 H 1.11719 0.25548 0.93745 0.00000 Uiso 1.00 H484 H 1.21446 0.19103 0.96924 0.00000 Uiso 1.00 N485 N 0.62224 1.02620 0.66524 0.00000 Uiso 1.00 C486 C 0.61701 0.99374 0.66867 0.00000 Uiso 1.00 C487 C 0.64148 0.98381 0.69172 0.00000 Uiso 1.00 C488 C 0.65980 1.00999 0.70051 0.00000 Uiso 1.00 C489 C 0.68490 1.00779 0.72183 0.00000 Uiso 1.00 C490 C 0.69061 0.97813 0.73408 0.00000 Uiso 1.00 C491 C 0.67203 0.95203 0.72557 0.00000 Uiso 1.00 C492 C 0.64706 0.95418 0.70410 0.00000 Uiso 1.00 H495 H 0.69942 1.02835 0.72863 0.00000 Uiso 1.00 H496 H 0.63255 0.93362 0.69730 0.00000 Uiso 1.00 N497 N 0.45563 1.53458 1.00059 0.00000 Uiso 1.00 C498 C 0.45835 1.53405 0.96776 0.00000 Uiso 1.00 C499 C 0.43392 1.51090 0.95767 0.00000 Uiso 1.00 C500 C 0.41849 1.49887 0.98423 0.00000 Uiso 1.00 C501 C 0.39476 1.47605 0.98219 0.00000 Uiso 1.00 C502 C 0.38707 1.46598 0.95222 0.00000 Uiso 1.00 C503 C 0.40210 1.47830 0.92563 0.00000 Uiso 1.00 C504 C 0.42597 1.50103 0.92768 0.00000 Uiso 1.00 N507 N 0.95986 1.02956 1.00175 0.00000 Uiso 1.00 C508 C 0.93774 1.00760 1.01368 0.00000 Uiso 1.00 C509 C 0.92212 0.99441 0.98555 0.00000 Uiso 1.00 C510 C 0.93526 1.00864 0.95890 0.00000 Uiso 1.00 C511 C 0.92548 1.00055 0.92889 0.00000 Uiso 1.00 C512 C 0.90188 0.97757 0.92691 0.00000 Uiso 1.00 C513 C 0.88857 0.96358 0.95360 0.00000 Uiso 1.00 C514 C 0.89836 0.97162 0.98359 0.00000 Uiso 1.00 C515 C 0.88692 0.96353 0.89881 0.00000 Uiso 1.00 N516 N 0.86491 0.94148 0.91086 0.00000 Uiso 1.00 H517 H 0.38284 1.46640 1.00312 0.00000 Uiso 1.00 H518 H 0.43798 1.51057 0.90675 0.00000 Uiso 1.00 H519 H 0.93593 1.01160 0.90790 0.00000 Uiso 1.00 H520 H 0.88800 0.96047 1.00458 0.00000 Uiso 1.00 C522 C 0.64744 0.52925 0.17440 0.00000 Uiso 1.00 O523 O 0.74374 0.47121 0.24982 0.00000 Uiso 1.00 O525 O 0.66103 0.55370 0.16821 0.00000 Uiso 1.00 O526 O 0.58112 0.47826 0.16926 0.00000 Uiso 1.00 C527 C 0.45506 0.67540 0.20167 0.00000 Uiso 1.00 C528 C 0.39310 0.78903 0.23432 0.00000 Uiso 1.00 O529 O 0.46977 0.72989 0.14144 0.00000 Uiso 1.00 O530 O 0.45814 0.64963 0.21341 0.00000 Uiso 1.00 O531 O 0.39169 0.81532 0.22341 0.00000 Uiso 1.00 O532 O 0.37345 0.73322 0.29192 0.00000 Uiso 1.00 C533 C 0.13751 0.49709 0.65109 0.00000 Uiso 1.00 C534 C 0.19449 0.46096 0.76618 0.00000 Uiso 1.00 O535 O 0.13901 0.48869 0.62402 0.00000 Uiso 1.00 O536 O 0.10677 0.54668 0.70941 0.00000 Uiso 1.00 O537 O 0.19286 0.46935 0.79326 0.00000 Uiso 1.00 O538 O 0.22563 0.41146 0.70802 0.00000 Uiso 1.00 C539 C 0.94946 0.71607 0.65600 0.00000 Uiso 1.00 C540 C 0.88196 0.74464 0.76726 0.00000 Uiso 1.00 O541 O 0.95319 0.72817 0.63053 0.00000 Uiso 1.00 O542 O 0.96350 0.65441 0.70901 0.00000 Uiso 1.00 O543 O 0.87766 0.73202 0.79239 0.00000 Uiso 1.00 O544 O 0.86964 0.80710 0.71471 0.00000 Uiso 1.00 C545 C 0.43198 0.51411 1.01238 0.00000 Uiso 1.00 C546 C 0.38839 0.46303 0.89752 0.00000 Uiso 1.00 O547 O 0.47720 0.54969 0.95272 0.00000 Uiso 1.00 O548 O 0.42555 0.51081 1.03988 0.00000 Uiso 1.00 O549 O 0.34612 0.42522 0.95799 0.00000 Uiso 1.00 O550 O 0.39417 0.46716 0.87000 0.00000 Uiso 1.00 C551 C 0.39955 0.27409 0.75263 0.00000 Uiso 1.00 C552 C 0.42353 0.17370 0.66929 0.00000 Uiso 1.00 O553 O 0.41488 0.29567 0.76368 0.00000 Uiso 1.00 O554 O 0.32731 0.23204 0.74452 0.00000 Uiso 1.00 O555 O 0.49510 0.21705 0.67605 0.00000 Uiso 1.00 O556 O 0.40848 0.15173 0.65866 0.00000 Uiso 1.00 C557 C 0.64749 0.16678 0.48692 0.00000 Uiso 1.00 O559 O 0.62508 0.22404 0.54180 0.00000 Uiso 1.00 O560 O 0.64713 0.14009 0.47703 0.00000 Uiso 1.00 O561 O 0.70940 0.30705 0.46208 0.00000 Uiso 1.00 O562 O 0.72351 0.22513 0.39272 0.00000 Uiso 1.00 C563 C 0.96830 0.19011 0.19639 0.00000 Uiso 1.00 C564 C 0.86415 0.27143 0.22198 0.00000 Uiso 1.00 O565 O 0.90866 0.26353 0.29156 0.00000 Uiso 1.00 O566 O 0.84162 0.28224 0.20748 0.00000 Uiso 1.00 O567 O 0.99051 0.17900 0.21113 0.00000 Uiso 1.00 O568 O 0.92430 0.19894 0.12658 0.00000 Uiso 1.00 C569 C 0.97082 0.49472 0.49530 0.00000 Uiso 1.00 C570 C 0.85483 0.45707 0.43662 0.00000 Uiso 1.00 O571 O 0.91078 0.54739 0.51905 0.00000 Uiso 1.00 O572 O 0.99843 0.48563 0.49569 0.00000 Uiso 1.00 O573 O 0.82713 0.46592 0.43643 0.00000 Uiso 1.00 O574 O 0.91527 0.40534 0.41181 0.00000 Uiso 1.00 C575 C 0.42873 1.03649 0.49110 0.00000 Uiso 1.00 C576 C 0.39739 0.92293 0.42928 0.00000 Uiso 1.00 O577 O 0.41772 1.06282 0.49211 0.00000 Uiso 1.00 O578 O 0.48555 0.97993 0.51408 0.00000 Uiso 1.00 O579 O 0.34243 0.97978 0.40320 0.00000 Uiso 1.00 O580 O 0.40730 0.89616 0.42927 0.00000 Uiso 1.00 C582 C 0.64760 1.03789 0.68370 0.00000 Uiso 1.00 O584 O 0.67477 0.89713 0.74249 0.00000 Uiso 1.00 O585 O 0.65613 1.06513 0.68452 0.00000 Uiso 1.00 O586 O 0.59635 0.97884 0.65512 0.00000 Uiso 1.00 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 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 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 1.539 . S C2 C6 1.398 . A C2 C10 1.399 . A C3 C11 1.397 . A C3 C15 1.399 . 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 1.386 . 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 C14 C15 1.384 . 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 1.099 . S C22 C23 1.394 . A C22 H39 1.100 . S C23 C24 1.393 . A C24 C25 1.386 . A C24 H40 1.100 . S C25 H41 1.100 . S C42 C43 1.540 . S C42 C44 1.541 . S C42 C326 1.541 1_665 A C42 C308 1.539 1_566 A C43 C45 1.397 . A C43 C49 1.400 . 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 A 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 A 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 A C64 C70 1.398 . A C64 C74 1.398 . A C64 C287 1.536 1_565 A 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 A C68 C69 1.387 . A C68 H77 1.100 . S C69 H78 1.101 . 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 A C73 C74 1.386 . A C73 H81 1.100 . S C74 H82 1.101 . S C83 C84 1.543 . S C83 C85 1.538 . S C83 C268 1.542 1_556 A 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 A C89 C90 1.386 . 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 1.393 . 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 A C104 C248 1.536 1_655 A 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 1.395 . 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 1.393 . A C130 H150 1.100 . S C131 C132 1.394 . A 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 1.101 . S C140 C141 1.395 . A C140 H158 1.100 . S C141 C142 1.394 . A 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 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 1.537 . 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 1.398 . A C169 C185 1.397 . A C169 C189 1.397 . 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 A C173 C174 1.388 . 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 1.099 . S C177 C178 1.396 . A C178 C179 1.386 . A C178 H196 1.099 . S C179 H197 1.101 . S C180 C181 1.386 . A C180 H198 1.101 . S C181 C182 1.395 . A C181 H199 1.100 . S C182 C183 1.394 . A C183 C184 1.386 . A C183 H200 1.100 . S C184 H201 1.099 . S C185 C186 1.385 . A C185 H202 1.099 . S C186 C187 1.396 . A C186 H203 1.100 . S C187 C188 1.396 . A C188 C189 1.386 . A C188 H204 1.100 . 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 1.397 . 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 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 1.101 . S C221 C222 1.385 . A C221 H239 1.100 . S C222 C223 1.394 . A C222 H240 1.100 . S C223 C224 1.395 . A 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 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 A C248 C254 1.398 . A C248 C258 1.398 . A C248 C104 1.536 1_455 A C249 C250 1.386 . A C249 H259 1.100 . S C250 C251 1.394 . A C250 H260 1.100 . S C251 C252 1.394 . 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 1.386 . 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 A C269 C270 1.387 . A C269 H279 1.098 . S C270 C271 1.396 . A C270 H280 1.100 . S C271 C272 1.395 . A C271 N374 1.419 1_444 A C272 C273 1.385 . A C272 H281 1.100 . S C273 H282 1.100 . S C274 C275 1.388 . A C274 H283 1.101 . S C275 C276 1.396 . A C275 H284 1.100 . S C276 C277 1.395 . 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 C63 1.538 1_545 A C287 C64 1.536 1_545 A C288 C290 1.399 . 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 1.417 1_444 S C293 C294 1.386 . A C293 H302 1.099 . S C294 H303 1.099 . S C295 C296 1.385 . A C295 H304 1.100 . S C296 C297 1.394 . A C296 H305 1.099 . S C297 C298 1.395 . A C297 N410 1.407 1_444 S C298 C299 1.387 . 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 A 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 1.413 1_444 S C312 C313 1.386 . A C312 H316 1.100 . S C313 H317 1.099 . S C318 C319 1.382 . A C318 C323 1.395 . A C318 C342 1.471 1_344 A C319 C320 1.382 . A C319 H324 1.098 . S C320 C321 1.395 . A C321 C322 1.383 . A C321 C339 1.472 1_444 A C322 C323 1.382 . A C322 H325 1.098 . S C323 C611 1.473 1_343 A C326 C327 1.400 . A C326 C331 1.398 . A C326 C42 1.541 1_445 A 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 A N338 C136 1.408 1_666 S N338 C599 1.402 1_554 A C339 C321 1.472 1_666 A C339 O616 1.208 1_454 S N341 C342 1.403 . S N341 C52 1.409 1_665 A N341 C611 1.402 1_554 A C342 C318 1.471 1_766 A C342 O613 1.209 1_554 A N343 C344 1.402 . S N343 C251 1.409 1_666 S N343 C600 1.404 1_554 S C344 C348 1.471 . S C344 O604 1.209 1_554 S C345 C346 1.395 . A C345 C350 1.382 . A C346 C347 1.382 . A C346 C599 1.471 1_554 A 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 A C350 H362 1.098 . S N351 C352 1.408 . S N351 C527 1.408 . S N351 C276 1.418 1_666 S C352 C353 1.471 . S C352 O529 1.209 . D C353 C354 1.383 . A C353 C358 1.393 . A C354 C355 1.381 . A C354 H363 1.098 . S C355 C356 1.394 . 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 O532 1.208 . D C368 C369 1.382 . A C369 C370 1.393 . A C369 C522 1.472 . S C370 C371 1.383 . A C370 C373 1.473 . S C371 C372 1.382 . A C371 H376 1.098 . S C373 N374 1.408 . S C373 O526 1.209 . D N374 C522 1.408 . S N374 C271 1.419 1_666 A 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 C563 1.405 . S N386 C311 1.413 1_666 S N387 C388 1.408 . S N387 C557 1.407 . S N387 C292 1.417 1_666 S C388 C389 1.472 . S C388 O559 1.208 . 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 C392 C393 1.382 . A C393 C394 1.382 . A C393 H400 1.098 . S C394 C557 1.472 . 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 1.470 . 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 C552 1.402 . S N410 C297 1.407 1_666 S N413 C414 1.407 . S N413 C67 1.416 1_656 A N413 C575 1.407 1_545 S C414 C415 1.470 . S C414 O578 1.209 1_545 A C415 C416 1.382 . A C415 C420 1.394 . A C416 H423 1.098 . S C419 C420 1.382 . A C419 H424 1.098 . S C420 C575 1.473 1_545 A C421 O579 1.209 1_545 A N425 C426 1.404 . S N425 C533 1.404 . S N425 C256 1.411 1_666 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 1.473 . S C429 C430 1.382 . A C429 H445 1.098 . S C430 C431 1.394 . A C430 C433 1.472 . S C431 C432 1.382 . A C431 C534 1.471 . S C432 H446 1.098 . S C433 N434 1.404 . S C433 O538 1.209 . D N434 C534 1.403 . S N434 C218 1.410 1_666 S N435 C436 1.405 . S N435 C569 1.404 . S N435 C109 1.412 1_666 S C436 C437 1.472 . S C436 O571 1.209 . D C437 C438 1.394 . A C437 C442 1.383 . 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 C570 1.404 . S N444 C172 1.411 1_666 A N449 C450 1.402 . S N449 C539 1.401 . S N449 C114 1.407 1_666 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 1.395 . 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 1.471 . S C457 N458 1.405 . S C457 O544 1.209 . D N458 C540 1.405 . S N458 C18 1.413 1_666 S 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 C594 1.402 . S N470 C93 1.406 1_666 S C472 C473 1.473 . S C472 O590 1.208 1_655 A C473 C474 1.395 . A C473 C478 1.382 . A C474 C475 1.381 . A C474 C587 1.471 1_655 A C475 C476 1.381 . 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 S N480 C329 1.409 1_766 S N480 C588 1.403 1_655 S N485 C486 1.401 . S N485 C582 1.401 . S N485 C72 1.406 1_666 A 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 1.472 . S C489 C490 1.382 . A C489 H495 1.098 . S C490 C491 1.396 . A C491 C492 1.382 . A C492 H496 1.098 . S N497 C498 1.402 . S N497 C88 1.407 1_676 A N497 C545 1.402 1_565 A C498 C499 1.473 . S C498 O547 1.208 1_565 S C499 C500 1.396 . 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 C503 C504 1.383 . A C503 C546 1.473 1_565 S C504 H518 1.098 . S N507 C508 1.402 . S N507 C606 1.402 . S N507 C47 1.407 1_666 A 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 1.470 . S C514 H520 1.098 . S C515 O607 1.209 . D N516 C605 1.402 . S N516 C8 1.408 1_666 S 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 1.208 . D C540 O543 1.208 . D C545 O548 1.209 . D C545 N497 1.402 1_545 A C545 C500 1.471 1_545 S C546 O550 1.208 . D C546 C503 1.473 1_545 S O547 C498 1.208 1_545 S C551 O553 1.209 . D C552 O556 1.209 . D C557 O560 1.209 . D C563 O567 1.209 . D C564 O566 1.209 . D C569 O572 1.209 . D C570 O573 1.209 . D C575 O577 1.209 . D C575 N413 1.407 1_565 S C575 C420 1.473 1_565 A C576 O580 1.209 . D O578 C414 1.209 1_565 A O579 C421 1.209 1_565 A C582 O585 1.209 . D C587 O589 1.209 . D C587 C474 1.471 1_455 A C588 O592 1.209 . D C588 C477 1.472 1_455 S C588 N480 1.403 1_455 S O590 C472 1.208 1_455 A O591 C479 1.209 1_455 S C593 O595 1.209 . D C594 O598 1.208 . D C599 O602 1.209 . D C599 N338 1.402 1_556 A C599 C346 1.471 1_556 A C600 O603 1.208 . D C600 N343 1.404 1_556 S C600 C349 1.472 1_556 A O601 C337 1.208 1_556 A O604 C344 1.209 1_556 S C605 O608 1.209 . D C606 O609 1.208 . D C611 O614 1.208 . D C611 C323 1.473 1_767 A C611 N341 1.402 1_556 A O613 C342 1.209 1_556 A O616 C339 1.208 1_656 S # Attachment 'A5_PAA_meta.cif' data_Autosave\of\A5_cis _database_code_depnum_ccdc_archive 'CCDC 762150' #TrackingRef 'A5_PAA_meta.cif' _audit_creation_date 2010-01-15 _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 41.4727 _cell_length_b 41.5889 _cell_length_c 40.5808 _cell_angle_alpha 90.3233 _cell_angle_beta 92.0728 _cell_angle_gamma 90.3207 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 C1 C -0.19998 -0.15031 -0.14949 0.00000 Uiso 1.00 C2 C -0.18394 -0.12179 -0.13049 0.00000 Uiso 1.00 C3 C -0.21760 -0.13491 -0.17937 0.00000 Uiso 1.00 C4 C -0.17544 -0.17546 -0.16050 0.00000 Uiso 1.00 C5 C -0.22309 -0.16838 -0.12709 0.00000 Uiso 1.00 C6 C -0.16530 -0.09919 -0.14695 0.00000 Uiso 1.00 C7 C -0.15235 -0.07208 -0.13126 0.00000 Uiso 1.00 C8 C -0.15763 -0.06571 -0.09818 0.00000 Uiso 1.00 C9 C -0.17570 -0.08832 -0.08153 0.00000 Uiso 1.00 C10 C -0.18867 -0.11538 -0.09715 0.00000 Uiso 1.00 C11 C -0.23795 -0.10869 -0.17457 0.00000 Uiso 1.00 C12 C -0.25234 -0.09218 -0.20067 0.00000 Uiso 1.00 C13 C -0.24706 -0.10077 -0.23324 0.00000 Uiso 1.00 C14 C -0.22736 -0.12727 -0.23820 0.00000 Uiso 1.00 C15 C -0.21292 -0.14386 -0.21209 0.00000 Uiso 1.00 C16 C -0.14202 -0.17083 -0.15915 0.00000 Uiso 1.00 C17 C -0.12110 -0.19477 -0.16869 0.00000 Uiso 1.00 C18 C -0.13228 -0.22477 -0.17955 0.00000 Uiso 1.00 C19 C -0.16553 -0.22957 -0.18104 0.00000 Uiso 1.00 C20 C -0.18649 -0.20552 -0.17201 0.00000 Uiso 1.00 C21 C -0.21003 -0.18700 -0.10132 0.00000 Uiso 1.00 C22 C -0.22919 -0.20220 -0.07888 0.00000 Uiso 1.00 C23 C -0.26268 -0.20003 -0.08103 0.00000 Uiso 1.00 C24 C -0.27595 -0.18287 -0.10756 0.00000 Uiso 1.00 C25 C -0.25676 -0.16757 -0.13012 0.00000 Uiso 1.00 H26 H -0.16100 -0.10292 -0.17331 0.00000 Uiso 1.00 H27 H -0.13809 -0.05559 -0.14607 0.00000 Uiso 1.00 H28 H -0.18095 -0.08487 -0.05539 0.00000 Uiso 1.00 H29 H -0.20350 -0.13140 -0.08242 0.00000 Uiso 1.00 H30 H -0.24225 -0.10059 -0.14925 0.00000 Uiso 1.00 H31 H -0.26727 -0.07142 -0.19452 0.00000 Uiso 1.00 H32 H -0.22214 -0.13536 -0.26327 0.00000 Uiso 1.00 H33 H -0.19689 -0.16392 -0.21780 0.00000 Uiso 1.00 H34 H -0.13150 -0.14805 -0.15006 0.00000 Uiso 1.00 H35 H -0.09508 -0.18954 -0.16685 0.00000 Uiso 1.00 H36 H -0.17601 -0.25266 -0.18939 0.00000 Uiso 1.00 H37 H -0.21262 -0.21035 -0.17358 0.00000 Uiso 1.00 H38 H -0.18364 -0.18887 -0.09807 0.00000 Uiso 1.00 H39 H -0.21688 -0.21516 -0.05857 0.00000 Uiso 1.00 H40 H -0.30224 -0.18066 -0.11102 0.00000 Uiso 1.00 H41 H -0.26872 -0.15451 -0.15055 0.00000 Uiso 1.00 C42 C 0.03391 0.12257 0.09137 0.00000 Uiso 1.00 C43 C 0.00699 0.10642 0.06966 0.00000 Uiso 1.00 C44 C 0.05313 0.09667 0.11064 0.00000 Uiso 1.00 C45 C -0.00438 0.07516 0.07467 0.00000 Uiso 1.00 C46 C -0.02847 0.06147 0.05447 0.00000 Uiso 1.00 C47 C -0.04254 0.07798 0.02795 0.00000 Uiso 1.00 C48 C -0.03135 0.10909 0.02271 0.00000 Uiso 1.00 C49 C -0.00741 0.12288 0.04299 0.00000 Uiso 1.00 C50 C 0.04100 0.08322 0.13928 0.00000 Uiso 1.00 C51 C 0.05651 0.05836 0.15593 0.00000 Uiso 1.00 C52 C 0.08503 0.04531 0.14486 0.00000 Uiso 1.00 C53 C 0.09807 0.05965 0.11737 0.00000 Uiso 1.00 C54 C 0.08260 0.08452 0.10069 0.00000 Uiso 1.00 H55 H 0.00574 0.06046 0.09485 0.00000 Uiso 1.00 H56 H -0.03610 0.03681 0.06005 0.00000 Uiso 1.00 H57 H -0.04138 0.12379 0.00242 0.00000 Uiso 1.00 H58 H 0.00037 0.14766 0.03786 0.00000 Uiso 1.00 H59 H 0.01800 0.09205 0.14846 0.00000 Uiso 1.00 H60 H 0.04503 0.04895 0.17790 0.00000 Uiso 1.00 H61 H 0.12073 0.05092 0.10742 0.00000 Uiso 1.00 H62 H 0.09416 0.09434 0.07900 0.00000 Uiso 1.00 C63 C -0.47015 0.06561 -0.45441 0.00000 Uiso 1.00 C64 C -0.42182 0.06640 -0.41308 0.00000 Uiso 1.00 C65 C -0.47981 0.03500 -0.44452 0.00000 Uiso 1.00 C66 C -0.49929 0.01551 -0.46474 0.00000 Uiso 1.00 C67 C -0.51049 0.02565 -0.49573 0.00000 Uiso 1.00 C68 C -0.50334 0.05720 -0.50438 0.00000 Uiso 1.00 C69 C -0.48388 0.07676 -0.48414 0.00000 Uiso 1.00 C70 C -0.40896 0.07738 -0.38272 0.00000 Uiso 1.00 C71 C -0.38528 0.06051 -0.36532 0.00000 Uiso 1.00 C72 C -0.37280 0.03195 -0.37742 0.00000 Uiso 1.00 C73 C -0.38524 0.02101 -0.40780 0.00000 Uiso 1.00 C74 C -0.40882 0.03795 -0.42532 0.00000 Uiso 1.00 H75 H -0.47117 0.02574 -0.42047 0.00000 Uiso 1.00 H76 H -0.50466 -0.00881 -0.45593 0.00000 Uiso 1.00 H77 H -0.51236 0.06730 -0.52789 0.00000 Uiso 1.00 H78 H -0.47845 0.10138 -0.49208 0.00000 Uiso 1.00 H79 H -0.41743 0.10022 -0.37243 0.00000 Uiso 1.00 H80 H -0.37631 0.07064 -0.34163 0.00000 Uiso 1.00 H81 H -0.37614 -0.00110 -0.41905 0.00000 Uiso 1.00 H82 H -0.41712 0.02882 -0.44967 0.00000 Uiso 1.00 C83 C -0.46721 -0.38681 0.09561 0.00000 Uiso 1.00 C84 C -0.48604 -0.40016 0.06497 0.00000 Uiso 1.00 C85 C -0.44460 -0.36048 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0.37775 0.67058 0.00000 Uiso 1.00 O653 O 0.13036 0.87481 0.44453 0.00000 Uiso 1.00 H665 H 0.12966 0.89094 0.42765 0.00000 Uiso 1.00 O669 O 0.20551 0.89692 0.17267 0.00000 Uiso 1.00 H674 H 0.22003 0.87897 0.17248 0.00000 Uiso 1.00 O675 O 0.45274 0.86095 0.38493 0.00000 Uiso 1.00 H677 H 0.46941 0.87547 0.37884 0.00000 Uiso 1.00 O679 O 0.79251 1.00683 0.91329 0.00000 Uiso 1.00 H684 H 0.77267 0.99519 0.90916 0.00000 Uiso 1.00 O686 O 0.71337 0.84744 1.02184 0.00000 Uiso 1.00 H693 H 0.72808 0.86491 1.01800 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 1.545 . S C1 C3 1.538 . S C1 C4 1.539 . S C1 C5 1.540 . S C2 C6 1.401 . D C2 C10 1.398 . S C3 C11 1.400 . D C3 C15 1.398 . S C4 C16 1.397 . D C4 C20 1.401 . S C5 C21 1.400 . D C5 C25 1.398 . S C6 C7 1.388 . S C6 H26 1.101 . S C7 C8 1.392 . D C7 H27 1.099 . S C8 C9 1.392 . S C8 N516 1.395 1_444 S C9 C10 1.385 . D C9 H28 1.099 . S C10 H29 1.098 . S C11 C12 1.384 . S C11 H30 1.100 . S C12 C13 1.392 . D C12 H31 1.098 . S C13 C14 1.394 . S C13 N494 1.396 1_444 S C14 C15 1.387 . D C14 H32 1.099 . S C15 H33 1.099 . S C16 C17 1.387 . S C16 H34 1.097 . S C17 C18 1.392 . D C17 H35 1.099 . S C18 C19 1.391 . S C18 N458 1.396 1_444 S C19 C20 1.385 . D C19 H36 1.099 . S C20 H37 1.101 . S C21 C22 1.383 . S C21 H38 1.101 . S C22 C23 1.392 . D C22 H39 1.099 . S C23 C24 1.393 . S C23 N461 1.400 1_444 S C24 C25 1.389 . D C24 H40 1.099 . S C25 H41 1.099 . S C42 C43 1.545 . S C42 C44 1.543 . S C42 C326 1.546 1_665 D C42 C308 1.543 1_566 S C43 C45 1.399 . D C43 C49 1.401 . S C44 C50 1.401 . D C44 C54 1.397 . S C45 C46 1.387 . S C45 H55 1.097 . S C46 C47 1.392 . D C46 H56 1.099 . S C47 C48 1.392 . S C47 N507 1.398 1_444 D C48 C49 1.386 . D C48 H57 1.099 . S C49 H58 1.101 . S C50 C51 1.387 . S C50 H59 1.101 . S C51 C52 1.392 . D C51 H60 1.099 . S C52 C53 1.393 . S C52 N341 1.398 1_445 S C53 C54 1.387 . D C53 H61 1.099 . S C54 H62 1.097 . S C63 C65 1.398 . D C63 C69 1.398 . S C63 C287 1.534 1_565 D C64 C70 1.398 . D C64 C74 1.399 . S C64 C287 1.537 1_565 S C65 C66 1.386 . S C65 H75 1.100 . S C66 C67 1.393 . D C66 H76 1.099 . S C67 C68 1.393 . S C67 N413 1.397 1_454 D C68 C69 1.387 . D C68 H77 1.099 . S C69 H78 1.100 . S C70 C71 1.385 . S C70 H79 1.100 . S C71 C72 1.392 . D C71 H80 1.099 . S C72 C73 1.392 . S C72 N485 1.395 1_444 S C73 C74 1.386 . D C73 H81 1.099 . S C74 H82 1.099 . S C83 C84 1.543 . S C83 C85 1.541 . S C83 C268 1.542 1_556 S C83 C267 1.544 1_556 S C84 C86 1.399 . D C84 C90 1.401 . S C85 C91 1.401 . D C85 C95 1.398 . S C86 C87 1.388 . S C86 H96 1.097 . S C87 C88 1.391 . D C87 H97 1.100 . S C88 C89 1.393 . S C88 N497 1.398 1_434 D C89 C90 1.385 . D C89 H98 1.099 . S C90 H99 1.101 . S C91 C92 1.386 . S C91 H100 1.101 . S C92 C93 1.392 . D C92 H101 1.099 . S C93 C94 1.393 . S C93 N470 1.398 1_444 S C94 C95 1.387 . D C94 H102 1.099 . S C95 H103 1.098 . S C104 C105 1.536 . S C104 C106 1.536 . S C104 C247 1.535 1_655 S C104 C248 1.535 1_655 D C105 C107 1.398 . D C105 C111 1.399 . S C106 C112 1.398 . S C106 C116 1.398 . D C107 C108 1.385 . S C107 H117 1.100 . S C108 C109 1.393 . D C108 H118 1.099 . S C109 C110 1.393 . S C109 N435 1.399 1_444 S C110 C111 1.388 . D C110 H119 1.099 . S C111 H120 1.100 . S C112 C113 1.386 . D C112 H336 1.100 . S C113 C114 1.393 . S C113 H121 1.099 . S C114 C115 1.392 . D C114 N449 1.397 1_444 S C115 C116 1.386 . S C115 H122 1.099 . S C116 H123 1.099 . S C124 C125 1.534 . S C124 C126 1.535 . S C124 C127 1.535 . S C124 C128 1.535 . S C125 C129 1.398 . D C125 C133 1.398 . S C126 C134 1.399 . D C126 C138 1.398 . S C127 C139 1.398 . D C127 C143 1.398 . S C128 C144 1.398 . S C128 C148 1.398 . D C129 C130 1.387 . S C129 H149 1.100 . S C130 C131 1.393 . D C130 H150 1.099 . S C131 C132 1.392 . S C131 N422 1.398 1_454 S C132 C133 1.386 . D C132 H151 1.100 . S C133 H152 1.099 . S C134 C135 1.386 . S C134 H153 1.099 . S C135 C136 1.392 . D C135 H154 1.098 . S C136 C137 1.393 . S C136 N338 1.399 1_444 S C137 C138 1.386 . D C137 H155 1.099 . S C138 H156 1.100 . S C139 C140 1.385 . S C139 H157 1.100 . S C140 C141 1.393 . D C140 H158 1.100 . S C141 C142 1.393 . S C141 N340 1.396 1_444 D C142 C143 1.389 . D C142 H159 1.099 . S C143 H160 1.100 . S C144 C145 1.387 . D C144 H161 1.099 . S C145 C146 1.392 . S C145 H162 1.099 . S C146 C147 1.393 . D C146 N360 1.398 1_444 S C147 C148 1.386 . S C147 H163 1.099 . S C148 H164 1.100 . S C165 C166 1.536 . S C165 C167 1.538 . S C165 C168 1.537 . S C165 C169 1.538 . S C166 C170 1.399 . S C166 C174 1.399 . D C167 C175 1.398 . D C167 C179 1.398 . S C168 C180 1.398 . S C168 C184 1.398 . D C169 C185 1.400 . D C169 C189 1.398 . S C170 C171 1.386 . D C170 H190 1.099 . S C171 C172 1.390 . S C171 H191 1.099 . S C172 C173 1.391 . D C172 N444 1.399 1_444 S C173 C174 1.386 . S C173 H192 1.099 . S C174 H193 1.100 . S C175 C176 1.385 . S C175 H194 1.100 . S C176 C177 1.394 . D C176 H195 1.099 . S C177 C178 1.392 . S C177 N365 1.397 1_444 D C178 C179 1.388 . D C178 H196 1.098 . S C179 H197 1.099 . S C180 C181 1.387 . D C180 H198 1.099 . S C181 C182 1.392 . S C181 H199 1.099 . S C182 C183 1.393 . D C182 N377 1.399 1_444 S C183 C184 1.385 . S C183 H200 1.099 . S C184 H201 1.100 . S C185 C186 1.386 . S C185 H202 1.100 . S C186 C187 1.392 . D C186 H203 1.099 . S C187 C188 1.392 . S C187 N396 1.398 1_444 S C188 C189 1.387 . D C188 H204 1.099 . S C189 H205 1.099 . S C206 C207 1.539 . S C206 C208 1.542 . S C206 C209 1.540 . S C206 C210 1.537 . S C207 C211 1.398 . D C207 C215 1.400 . S C208 C216 1.398 . S C208 C220 1.401 . D C209 C221 1.398 . D C209 C225 1.400 . S C210 C226 1.399 . D C210 C230 1.397 . S C211 C212 1.387 . S C211 H231 1.098 . S C212 C213 1.392 . D C212 H232 1.099 . S C213 C214 1.393 . S C213 N506 1.398 1_434 S C214 C215 1.386 . D C214 H233 1.099 . S C215 H234 1.101 . S C216 C217 1.387 . D C216 H235 1.098 . S C217 C218 1.393 . S C217 H236 1.099 . S C218 C219 1.393 . D C218 N434 1.397 1_444 S C219 C220 1.386 . S C219 H237 1.099 . S C220 H238 1.101 . S C221 C222 1.384 . S C221 H239 1.098 . S C222 C223 1.393 . D C222 H240 1.099 . S C223 C224 1.393 . S C223 N401 1.397 1_444 D C224 C225 1.388 . D C224 H241 1.098 . S C225 H242 1.101 . S C226 C227 1.384 . S C226 H243 1.100 . S C227 C228 1.394 . D C227 H244 1.099 . S C228 C229 1.394 . S C228 N471 1.398 1_344 S C229 C230 1.389 . D C229 H245 1.098 . S C230 H246 1.099 . S C247 C249 1.398 . D C247 C253 1.398 . S C247 C104 1.535 1_455 S C248 C254 1.399 . D C248 C258 1.398 . S C248 C104 1.535 1_455 D C249 C250 1.385 . S C249 H259 1.100 . S C250 C251 1.393 . D C250 H260 1.099 . S C251 C252 1.393 . S C251 N343 1.397 1_444 S C252 C253 1.388 . D C252 H261 1.098 . S C253 H262 1.100 . S C254 C255 1.386 . S C254 H263 1.100 . S C255 C256 1.391 . D C255 H264 1.099 . S C256 C257 1.393 . S C256 N425 1.399 1_444 S C257 C258 1.387 . D C257 H265 1.099 . S C258 H266 1.099 . S C267 C269 1.400 . S C267 C273 1.398 . D C267 C83 1.544 1_554 S C268 C274 1.398 . D C268 C278 1.400 . S C268 C83 1.542 1_554 S C269 C270 1.386 . D C269 H279 1.101 . S C270 C271 1.393 . S C270 H280 1.097 . S C271 C272 1.394 . D C271 N374 1.398 1_444 D C272 C273 1.387 . S C272 H281 1.100 . S C273 H282 1.098 . S C274 C275 1.387 . S C274 H283 1.098 . S C275 C276 1.393 . D C275 H284 1.099 . S C276 C277 1.393 . S C276 N351 1.400 1_444 S C277 C278 1.387 . D C277 H285 1.099 . S C278 H286 1.101 . S C287 C288 1.538 . S C287 C289 1.534 . S C287 C63 1.534 1_545 D C287 C64 1.537 1_545 S C288 C290 1.399 . S C288 C294 1.398 . D C289 C295 1.399 . S C289 C299 1.397 . D C290 C291 1.387 . D C290 H300 1.100 . S C291 C292 1.393 . S C291 H301 1.099 . S C292 C293 1.393 . D C292 N387 1.396 1_444 S C293 C294 1.385 . S C293 H302 1.099 . S C294 H303 1.099 . S C295 C296 1.386 . D C295 H304 1.099 . S C296 C297 1.392 . S C296 H305 1.099 . S C297 C298 1.393 . D C297 N410 1.398 1_444 S C298 C299 1.387 . S C298 H306 1.099 . S C299 H307 1.099 . S C308 C309 1.400 . D C308 C313 1.398 . S C308 C42 1.543 1_544 S C309 C310 1.386 . S C309 H314 1.101 . S C310 C311 1.393 . D C310 H315 1.100 . S C311 C312 1.392 . S C311 N386 1.399 1_444 S C312 C313 1.388 . D C312 H316 1.099 . S C313 H317 1.098 . S C318 C319 1.391 . S C318 C323 1.400 . D C318 C342 1.494 1_344 D C319 C320 1.386 . D C319 H324 1.102 . S C320 C321 1.399 . S C320 C612 1.501 1_343 S C321 C322 1.389 . D C321 C339 1.506 1_444 D C322 C323 1.389 . S C322 H325 1.101 . S C323 C611 1.502 1_343 S C326 C327 1.401 . D C326 C331 1.398 . S C326 C42 1.546 1_445 D C327 C328 1.386 . S C327 H332 1.101 . S C328 C329 1.394 . D C328 H333 1.099 . S C329 C330 1.392 . S C329 N480 1.399 1_344 S C330 C331 1.386 . D C330 H334 1.098 . S C331 H335 1.097 . S C337 O653 1.354 . S C337 C345 1.493 . S C337 O601 1.215 1_554 D N338 H638 1.004 . S N338 C136 1.399 1_666 S N338 C599 1.378 1_554 S C339 N340 1.379 . S C339 C321 1.506 1_666 D C339 O616 1.214 1_454 S N340 H639 1.006 . S N340 C141 1.396 1_666 D N341 H711 1.006 . S N341 C52 1.398 1_665 S N341 C611 1.373 1_554 S C342 C318 1.494 1_766 D C342 O613 1.210 1_554 S C342 O710 1.355 1_654 S N343 C344 1.378 . S N343 H640 1.008 . S N343 C251 1.397 1_666 S C344 C348 1.511 . S C344 O604 1.215 1_554 S C345 C346 1.399 . S C345 C350 1.389 . D C346 C347 1.388 . D C346 C599 1.505 1_554 S C347 C348 1.391 . S C347 H361 1.102 . S C348 C349 1.399 . D C349 C350 1.388 . S C349 C600 1.503 1_554 D C350 H362 1.101 . S N351 C527 1.380 . S N351 H641 1.009 . S N351 C276 1.400 1_666 S C352 C353 1.502 . S C352 O529 1.207 . D C352 O624 1.355 . S C353 C354 1.387 . S C353 C358 1.398 . D C354 C355 1.388 . D C354 H363 1.102 . S C355 C356 1.399 . S C355 C528 1.501 . S C356 C357 1.391 . D C356 C359 1.513 . S C357 C358 1.391 . S C357 H364 1.102 . S C358 C527 1.515 . S C359 N360 1.376 . S C359 O532 1.216 . D N360 H642 1.008 . S N360 C146 1.398 1_666 S N365 C521 1.379 . S N365 H643 1.008 . S N365 C177 1.397 1_666 D C366 C367 1.505 . S C366 O523 1.213 . D C366 O622 1.353 . S C367 C368 1.387 . S C367 C372 1.398 . D C368 C369 1.390 . D C368 H375 1.102 . S C369 C370 1.399 . S C369 C522 1.495 . S C370 C371 1.389 . D C370 C373 1.501 . S C371 C372 1.390 . S C371 H376 1.102 . S C372 C521 1.511 . S C373 N374 1.373 . S C373 O526 1.215 . D N374 H644 1.006 . S N374 C271 1.398 1_666 D N377 C564 1.375 . S N377 H621 1.004 . S N377 C182 1.399 1_666 S C378 C379 1.490 . S C378 O565 1.213 . D C378 O617 1.359 . S C379 C380 1.389 . S C379 C384 1.399 . D C380 C381 1.388 . D C380 H397 1.101 . S C381 C382 1.398 . S C381 C563 1.503 . S C382 C383 1.390 . D C382 C385 1.515 . S C383 C384 1.388 . S C383 H398 1.102 . S C384 C564 1.507 . S C385 N386 1.381 . S C385 O568 1.215 . D N386 H646 1.008 . S N386 C311 1.399 1_666 S N387 C388 1.380 . S N387 H647 1.005 . S N387 C292 1.396 1_666 S C388 C389 1.505 . S C388 O559 1.213 . D C389 C390 1.388 . S C389 C394 1.400 . D C390 C391 1.387 . D C390 H399 1.101 . S C391 C392 1.399 . S C391 C558 1.500 . S C392 C393 1.390 . D C392 C395 1.495 . S C393 C394 1.388 . S C393 H400 1.102 . S C394 C557 1.496 . S C395 O562 1.209 . D C395 O627 1.357 . S N396 H648 1.005 . S N396 C558 1.371 . S N396 C187 1.398 1_666 S N401 C402 1.377 . S N401 H649 1.008 . S N401 C223 1.397 1_666 D C402 C403 1.512 . S C402 O554 1.215 . D C403 C404 1.389 . S C403 C408 1.398 . D C404 C405 1.390 . D C404 H411 1.102 . S C405 C406 1.399 . S C405 C552 1.500 . S C406 C407 1.390 . D C406 C409 1.514 . S C407 C408 1.387 . S C407 H412 1.102 . S C408 C551 1.505 . S C409 N410 1.377 . S C409 O555 1.217 . D N410 H650 1.009 . S N410 C297 1.398 1_666 S N413 H692 1.006 . S N413 C67 1.397 1_656 D N413 C575 1.373 1_545 S C414 C415 1.494 . S C414 O578 1.211 1_545 S C414 O690 1.353 1_545 D C415 C416 1.392 . S C415 C420 1.400 . D C416 C417 1.389 . D C416 H423 1.102 . S C417 C418 1.400 . S C417 C576 1.494 1_545 S C418 C419 1.387 . D C418 C421 1.507 . S C419 C420 1.388 . S C419 H424 1.102 . S C420 C575 1.501 1_545 S C421 N422 1.377 . S C421 O579 1.214 1_545 D N422 H651 1.002 . S N422 C131 1.398 1_656 S N425 C533 1.378 . S N425 H652 1.008 . S N425 C256 1.399 1_666 S C426 C427 1.502 . S C426 O536 1.207 . D C426 O630 1.356 . S C427 C428 1.399 . S C427 C432 1.389 . D C428 C429 1.391 . D C428 C533 1.513 . S C429 C430 1.387 . S C429 H445 1.102 . S C430 C431 1.398 . D C430 C433 1.507 . S C431 C432 1.388 . S C431 C534 1.496 . S C432 H446 1.101 . S C433 O538 1.215 . D C433 N434 1.380 . S N434 H636 1.005 . S N434 C218 1.397 1_666 S N435 C569 1.378 . S N435 H654 1.005 . S N435 C109 1.399 1_666 S C436 C437 1.497 . S C436 O571 1.213 . D C436 O688 1.355 . S C437 C438 1.400 . S C437 C442 1.388 . D C438 C439 1.387 . D C438 C569 1.505 . S C439 C440 1.389 . S C439 H447 1.102 . S C440 C441 1.399 . D C440 C443 1.505 . S C441 C442 1.387 . S C441 C570 1.498 . S C442 H448 1.101 . S C443 N444 1.375 . S C443 O574 1.216 . D N444 H655 1.007 . S N444 C172 1.399 1_666 S N449 C450 1.371 . S N449 H656 1.005 . S N449 C114 1.397 1_666 S C450 C451 1.499 . S C450 O542 1.216 . D C451 C452 1.387 . S C451 C456 1.398 . D C452 C453 1.387 . D C452 H459 1.101 . S C453 C454 1.399 . S C453 C540 1.503 . S C454 C455 1.389 . D C454 C457 1.493 . S C455 C456 1.390 . S C455 H460 1.103 . S C456 C539 1.494 . S C457 O544 1.214 . D C457 O687 1.355 . S N458 C540 1.376 . S N458 H657 1.004 . S N458 C18 1.396 1_666 S N461 H658 1.003 . S N461 C462 1.380 . S N461 C23 1.400 1_666 S C462 C463 1.508 . S C462 O596 1.214 . D C463 C464 1.388 . D C463 C468 1.400 . S C464 C465 1.390 . S C464 H481 1.102 . S C465 C466 1.399 . D C465 C594 1.513 . S C466 C467 1.389 . S C466 C469 1.502 . S C467 C468 1.390 . D C467 H482 1.101 . S C468 C593 1.492 . S C469 O597 1.214 . D C469 O704 1.355 . S N470 C594 1.378 . S N470 H705 1.007 . S N470 C93 1.398 1_666 S N471 C472 1.379 . S N471 H659 1.007 . S N471 C228 1.398 1_766 S C472 C473 1.514 . S C472 O590 1.215 1_655 D C473 C474 1.400 . S C473 C478 1.391 . D C474 C475 1.387 . D C474 C587 1.504 1_655 S C475 C476 1.386 . S C475 H483 1.101 . S C476 C477 1.398 . D C476 C479 1.501 . S C477 C478 1.389 . S C477 C588 1.510 1_655 S C478 H484 1.102 . S C479 O591 1.206 1_655 D C479 O633 1.357 1_655 S N480 H660 1.007 . S N480 C329 1.399 1_766 S N480 C588 1.381 1_655 S N485 C486 1.376 . S N485 H661 1.004 . S N485 C72 1.395 1_666 S C486 C487 1.502 . S C486 O586 1.214 . D C487 C488 1.400 . D C487 C492 1.387 . S C488 C489 1.388 . S C488 C582 1.495 . S C489 C490 1.389 . D C489 H495 1.101 . S C490 C491 1.400 . S C490 C493 1.496 . S C491 C492 1.388 . D C491 C581 1.504 . S C492 H496 1.101 . S C493 O583 1.214 . D C493 O637 1.355 . S N494 C581 1.379 . S N494 H662 1.005 . S N494 C13 1.396 1_666 S N497 C498 1.378 . S N497 H702 1.008 . S N497 C88 1.398 1_676 D C498 C499 1.512 . S C498 O547 1.216 1_565 S C499 C500 1.399 . D C499 C504 1.391 . S C500 C501 1.388 . S C500 C545 1.503 1_565 D C501 C502 1.389 . D C501 H517 1.102 . S C502 C503 1.398 . S C502 C505 1.494 . S C503 C504 1.387 . D C503 C546 1.501 1_565 S C504 H518 1.102 . S C505 O549 1.210 1_565 S C505 O634 1.356 1_565 S N506 H663 1.006 . S N506 C213 1.398 1_676 S N506 C546 1.373 1_565 D N507 C606 1.380 . S N507 H708 1.004 . S N507 C47 1.398 1_666 D C508 C509 1.491 . S C508 O610 1.217 . D C508 O707 1.355 . S C509 C510 1.401 . D C509 C514 1.390 . S C510 C511 1.390 . S C510 C606 1.505 . S C511 C512 1.387 . D C511 H519 1.101 . S C512 C513 1.399 . S C512 C515 1.507 . S C513 C514 1.387 . D C513 C605 1.499 . S C514 H520 1.102 . S C515 O607 1.214 . D C515 N516 1.378 . S N516 H664 1.005 . S N516 C8 1.395 1_666 S C521 O524 1.215 . D C522 O525 1.210 . D C522 O623 1.355 . S C527 O530 1.216 . 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D C87 H97 1.099 . S C88 C89 1.393 . S C88 N497 1.396 1_434 D C89 C90 1.388 . D C89 H98 1.099 . S C90 H99 1.098 . S C91 C92 1.386 . S C91 H100 1.098 . S C92 C93 1.393 . D C92 H101 1.099 . S C93 C94 1.393 . S C93 N470 1.400 1_444 S C94 C95 1.387 . D C94 H102 1.099 . S C95 H103 1.101 . S C104 C105 1.534 . S C104 C106 1.538 . S C104 C247 1.536 1_655 S C104 C248 1.536 1_655 D C105 C107 1.398 . D C105 C111 1.397 . S C106 C112 1.398 . S C106 C116 1.398 . D C107 C108 1.384 . S C107 H117 1.100 . S C108 C109 1.392 . D C108 H118 1.099 . S C109 C110 1.393 . S C109 N435 1.399 1_444 S C110 C111 1.389 . D C110 H119 1.099 . S C111 H120 1.099 . S C112 C113 1.387 . D C112 H336 1.101 . S C113 C114 1.393 . S C113 H121 1.100 . S C114 C115 1.392 . D C114 N449 1.397 1_444 S C115 C116 1.386 . S C115 H122 1.098 . S C116 H123 1.099 . S C124 C125 1.537 . S C124 C126 1.536 . S C124 C127 1.538 . S C124 C128 1.536 . S C125 C129 1.398 . D C125 C133 1.397 . S C126 C134 1.398 . D C126 C138 1.399 . S C127 C139 1.399 . D C127 C143 1.398 . S C128 C144 1.398 . S C128 C148 1.399 . D C129 C130 1.386 . S C129 H149 1.100 . S C130 C131 1.394 . D C130 H150 1.099 . S C131 C132 1.393 . S C131 N422 1.398 1_454 S C132 C133 1.387 . D C132 H151 1.098 . S C133 H152 1.099 . S C134 C135 1.387 . S C134 H153 1.099 . S C135 C136 1.393 . D C135 H154 1.099 . S C136 C137 1.392 . S C136 N338 1.400 1_444 S C137 C138 1.386 . D C137 H155 1.099 . S C138 H156 1.100 . S C139 C140 1.387 . S C139 H157 1.100 . S C140 C141 1.392 . D C140 H158 1.098 . S C141 C142 1.392 . S C141 N340 1.401 1_444 D C142 C143 1.386 . D C142 H159 1.100 . S C143 H160 1.099 . S C144 C145 1.387 . D C144 H161 1.100 . S C145 C146 1.395 . S C145 H162 1.099 . S C146 C147 1.393 . D C146 N360 1.400 1_444 S C147 C148 1.386 . S C147 H163 1.098 . S C148 H164 1.100 . S C165 C166 1.538 . S C165 C167 1.534 . S C165 C168 1.535 . S C165 C169 1.537 . S C166 C170 1.398 . S C166 C174 1.399 . D C167 C175 1.398 . D C167 C179 1.398 . S C168 C180 1.398 . S C168 C184 1.397 . D C169 C185 1.398 . D C169 C189 1.398 . S C170 C171 1.386 . D C170 H190 1.100 . S C171 C172 1.393 . S C171 H191 1.099 . S C172 C173 1.392 . D C172 N444 1.398 1_444 S C173 C174 1.387 . S C173 H192 1.099 . S C174 H193 1.100 . S C175 C176 1.387 . S C175 H194 1.099 . S C176 C177 1.392 . D C176 H195 1.099 . S C177 C178 1.392 . S C177 N365 1.398 1_444 D C178 C179 1.387 . D C178 H196 1.099 . S C179 H197 1.099 . S C180 C181 1.385 . D C180 H198 1.100 . S C181 C182 1.394 . S C181 H199 1.100 . S C182 C183 1.394 . D C182 N377 1.398 1_444 S C183 C184 1.388 . S C183 H200 1.097 . S C184 H201 1.100 . S C185 C186 1.386 . S C185 H202 1.099 . S C186 C187 1.393 . D C186 H203 1.097 . S C187 C188 1.394 . S C187 N396 1.399 1_444 S C188 C189 1.387 . D C188 H204 1.100 . S C189 H205 1.100 . S C206 C207 1.537 . S C206 C208 1.537 . S C206 C209 1.536 . S C206 C210 1.535 . S C207 C211 1.397 . D C207 C215 1.398 . S C208 C216 1.399 . S C208 C220 1.398 . D C209 C221 1.399 . D C209 C225 1.398 . S C210 C226 1.398 . D C210 C230 1.398 . S C211 C212 1.386 . S C211 H231 1.100 . S C212 C213 1.393 . D C212 H232 1.097 . S C213 C214 1.394 . S C213 N506 1.398 1_434 S C214 C215 1.387 . D C214 H233 1.099 . S C215 H234 1.100 . S C216 C217 1.386 . D C216 H235 1.100 . S C217 C218 1.392 . S C217 H236 1.099 . S C218 C219 1.392 . D C218 N434 1.398 1_444 S C219 C220 1.386 . S C219 H237 1.100 . S C220 H238 1.099 . S C221 C222 1.386 . S C221 H239 1.100 . S C222 C223 1.393 . D C222 H240 1.099 . S C223 C224 1.393 . S C223 N401 1.399 1_444 D C224 C225 1.387 . D C224 H241 1.098 . S C225 H242 1.099 . S C226 C227 1.387 . S C226 H243 1.100 . S C227 C228 1.393 . D C227 H244 1.100 . S C228 C229 1.393 . S C228 N471 1.398 1_344 S C229 C230 1.386 . D C229 H245 1.099 . S C230 H246 1.100 . S C247 C249 1.398 . D C247 C253 1.398 . S C247 C104 1.536 1_455 S C248 C254 1.398 . D C248 C258 1.399 . S C248 C104 1.536 1_455 D C249 C250 1.388 . S C249 H259 1.100 . S C250 C251 1.394 . D C250 H260 1.100 . S C251 C252 1.392 . S C251 N343 1.400 1_444 S C252 C253 1.386 . D C252 H261 1.098 . S C253 H262 1.100 . S C254 C255 1.386 . S C254 H263 1.099 . S C255 C256 1.392 . D C255 H264 1.099 . S C256 C257 1.393 . S C256 N425 1.398 1_444 S C257 C258 1.387 . D C257 H265 1.099 . S C258 H266 1.100 . S C267 C269 1.397 . S C267 C273 1.400 . D C267 C83 1.539 1_554 S C268 C274 1.400 . D C268 C278 1.398 . S C268 C83 1.540 1_554 S C269 C270 1.387 . D C269 H279 1.098 . S C270 C271 1.392 . S C270 H280 1.099 . S C271 C272 1.394 . D C271 N374 1.398 1_444 D C272 C273 1.386 . S C272 H281 1.099 . S C273 H282 1.101 . S C274 C275 1.386 . S C274 H283 1.101 . S C275 C276 1.393 . D C275 H284 1.100 . S C276 C277 1.392 . S C276 N351 1.399 1_444 S C277 C278 1.387 . D C277 H285 1.098 . S C278 H286 1.097 . S C287 C288 1.537 . S C287 C289 1.537 . S C287 C63 1.535 1_545 D C287 C64 1.536 1_545 S C288 C290 1.398 . S C288 C294 1.398 . D C289 C295 1.399 . S C289 C299 1.397 . D C290 C291 1.386 . D C290 H300 1.100 . S C291 C292 1.393 . S C291 H301 1.098 . S C292 C293 1.393 . D C292 N387 1.398 1_444 S C293 C294 1.386 . S C293 H302 1.100 . S C294 H303 1.099 . S C295 C296 1.385 . D C295 H304 1.100 . S C296 C297 1.392 . S C296 H305 1.099 . S C297 C298 1.393 . D C297 N410 1.399 1_444 S C298 C299 1.388 . S C298 H306 1.099 . S C299 H307 1.099 . S C308 C309 1.402 . D C308 C313 1.399 . S C308 C42 1.544 1_544 S C309 C310 1.387 . S C309 H314 1.100 . S C310 C311 1.392 . D C310 H315 1.100 . S C311 C312 1.392 . S C311 N386 1.400 1_444 S C312 C313 1.386 . D C312 H316 1.099 . S C313 H317 1.097 . S C318 C319 1.393 . S C318 C323 1.400 . D C318 C342 1.494 1_344 D C319 C320 1.388 . D C319 H324 1.102 . S C320 C321 1.397 . S C320 C612 1.506 1_343 S C321 C322 1.388 . D C321 C339 1.492 1_444 D C322 C323 1.390 . S C322 H325 1.101 . S C323 C611 1.502 1_343 S C326 C327 1.402 . D C326 C331 1.398 . S C326 C42 1.545 1_445 D C327 C328 1.388 . S C327 H332 1.101 . S C328 C329 1.392 . D C328 H333 1.099 . S C329 C330 1.391 . S C329 N480 1.401 1_344 S C330 C331 1.385 . D C330 H334 1.100 . S C331 H335 1.097 . S C337 N338 1.375 . S C337 C345 1.515 . S C337 O601 1.217 1_554 D N338 H635 1.009 . S N338 C136 1.400 1_666 S C339 O627 1.358 . S C339 C321 1.492 1_666 D C339 O616 1.213 1_454 D N340 H636 1.003 . S N340 C141 1.401 1_666 D N340 C612 1.376 1_454 S N341 H694 1.006 . S N341 C52 1.398 1_665 S N341 C611 1.374 1_554 S C342 C318 1.494 1_766 D C342 O613 1.211 1_554 S C342 O693 1.354 1_654 S N343 C344 1.379 . S N343 H637 1.008 . S N343 C251 1.400 1_666 S C344 C348 1.515 . S C344 O604 1.216 1_554 S C345 C346 1.398 . S C345 C350 1.391 . D C346 C347 1.388 . D C346 C599 1.501 1_554 S C347 C348 1.390 . S C347 H361 1.103 . S C348 C349 1.397 . D C349 C350 1.390 . S C349 C600 1.500 1_554 D C350 H362 1.103 . S N351 H638 1.009 . S N351 C352 1.378 . S N351 C276 1.399 1_666 S C352 C353 1.514 . S C352 O529 1.216 . D C353 C354 1.390 . S C353 C358 1.396 . D C354 C355 1.391 . D C354 H363 1.102 . S C355 C356 1.400 . S C355 C528 1.498 . S C356 C357 1.391 . D C356 C359 1.517 . S C357 C358 1.389 . S C357 H364 1.103 . S C358 C527 1.500 . S C359 N360 1.378 . S C359 O532 1.216 . D N360 H639 1.007 . S N360 C146 1.400 1_666 S N365 H640 1.003 . S N365 C366 1.377 . S N365 C177 1.398 1_666 D C366 C367 1.510 . S C366 O523 1.215 . D C367 C368 1.390 . S C367 C372 1.404 . D C368 C369 1.387 . D C368 H375 1.102 . S C369 C370 1.396 . S C369 C522 1.495 . S C370 C371 1.387 . D C370 C373 1.506 . S C371 C372 1.394 . S C371 H376 1.101 . S C372 C521 1.487 . S C373 N374 1.380 . S C373 O526 1.214 . D N374 H641 1.005 . S N374 C271 1.398 1_666 D N377 C378 1.377 . S N377 H642 1.008 . S N377 C182 1.398 1_666 S C378 C379 1.513 . S C378 O565 1.216 . D C379 C380 1.390 . S C379 C384 1.397 . D C380 C381 1.390 . D C380 H397 1.102 . S C381 C382 1.398 . S C381 C563 1.501 . S C382 C383 1.391 . D C382 C385 1.515 . S C383 C384 1.388 . S C383 H398 1.102 . S C384 C564 1.503 . S C385 N386 1.379 . S C385 O568 1.217 . D N386 H643 1.008 . S N386 C311 1.400 1_666 S N387 C388 1.377 . S N387 H644 1.009 . S N387 C292 1.398 1_666 S C388 C389 1.513 . S C388 O559 1.216 . D C389 C390 1.389 . S C389 C394 1.397 . D C390 C391 1.389 . D C390 H399 1.102 . S C391 C392 1.398 . S C391 C558 1.503 . S C392 C393 1.390 . D C392 C395 1.513 . S C393 C394 1.388 . S C393 H400 1.102 . S C394 C557 1.502 . S C395 N396 1.379 . S C395 O562 1.216 . D N396 H645 1.008 . S N396 C187 1.399 1_666 S N401 C402 1.377 . S N401 H646 1.008 . S N401 C223 1.399 1_666 D C402 C403 1.512 . S C402 O554 1.216 . D C403 C404 1.389 . S C403 C408 1.398 . D C404 C405 1.389 . D C404 H411 1.103 . S C405 C406 1.399 . S C405 C552 1.501 . S C406 C407 1.390 . D C406 C409 1.516 . S C407 C408 1.388 . S C407 H412 1.102 . S C408 C551 1.504 . S C409 N410 1.378 . S C409 O555 1.217 . D N410 H647 1.008 . S N410 C297 1.399 1_666 S N413 H682 1.006 . S N413 C67 1.396 1_656 D N413 C575 1.379 1_545 S C414 C415 1.503 . S C414 O578 1.213 1_545 S C414 O681 1.354 1_545 D C415 C416 1.387 . S C415 C420 1.398 . D C416 C417 1.390 . D C416 H423 1.101 . S C417 C418 1.399 . S C417 C576 1.512 1_545 S C418 C419 1.389 . D C418 C421 1.503 . S C419 C420 1.388 . S C419 H424 1.101 . S C420 C575 1.506 1_545 S C421 O579 1.206 1_545 D C421 O624 1.356 1_545 S N422 H648 1.008 . S N422 C131 1.398 1_656 S N422 C576 1.378 1_545 S N425 C533 1.376 . S N425 H649 1.008 . S N425 C256 1.398 1_666 S C426 C427 1.501 . S C426 O536 1.213 . D C426 O628 1.356 . S C427 C428 1.398 . S C427 C432 1.389 . D C428 C429 1.390 . D C428 C533 1.513 . S C429 C430 1.388 . S C429 H445 1.103 . S C430 C431 1.398 . D C430 C433 1.502 . S C431 C432 1.390 . S C431 C534 1.513 . S C432 H446 1.102 . S C433 O538 1.206 . D C433 O629 1.357 . S N434 C534 1.375 . S N434 H650 1.008 . S N434 C218 1.398 1_666 S N435 H651 1.004 . S N435 C569 1.382 . S N435 C109 1.399 1_666 S C436 C437 1.498 . S C436 O571 1.213 . D C436 O701 1.355 . S C437 C438 1.397 . S C437 C442 1.386 . D C438 C439 1.388 . D C438 C569 1.506 . S C439 C440 1.393 . S C439 H447 1.102 . S C440 C441 1.403 . D C440 C443 1.487 . S C441 C442 1.389 . S C441 C570 1.510 . S C442 H448 1.102 . S C443 O574 1.213 . D C443 O711 1.359 . S N444 H652 1.002 . S N444 C570 1.379 . S N444 C172 1.398 1_666 S N449 H699 1.006 . S N449 C539 1.375 . S N449 C114 1.397 1_666 S C450 C451 1.495 . S C450 O542 1.207 . D C450 O698 1.358 . S C451 C452 1.388 . S C451 C456 1.397 . D C452 C453 1.391 . D C452 H459 1.103 . S C453 C454 1.400 . S C453 C540 1.512 . S C454 C455 1.389 . D C454 C457 1.501 . S C455 C456 1.387 . S C455 H460 1.101 . S C456 C539 1.502 . S C457 O544 1.214 . D C457 O680 1.354 . S N458 C540 1.378 . S N458 H653 1.008 . S N458 C18 1.398 1_666 S N461 C593 1.378 . S N461 H654 1.008 . S N461 C23 1.400 1_666 S C462 C463 1.501 . S C462 O596 1.207 . D C462 O633 1.356 . S C463 C464 1.389 . D C463 C468 1.397 . S C464 C465 1.390 . S C464 H481 1.102 . S C465 C466 1.398 . D C465 C594 1.515 . S C466 C467 1.389 . S C466 C469 1.502 . S C467 C468 1.391 . D C467 H482 1.102 . S C468 C593 1.514 . S C469 O597 1.214 . D C469 O687 1.355 . S N470 C594 1.378 . S N470 H688 1.008 . S N470 C93 1.400 1_666 S N471 C472 1.378 . S N471 H655 1.008 . S N471 C228 1.398 1_766 S C472 C473 1.515 . S C472 O590 1.217 1_655 S C473 C474 1.398 . S C473 C478 1.391 . D C474 C475 1.388 . D C474 C587 1.501 1_655 D C475 C476 1.388 . S C475 H483 1.102 . S C476 C477 1.399 . D C476 C479 1.508 . S C477 C478 1.391 . S C477 C588 1.490 1_655 S C478 H484 1.102 . S C479 N480 1.379 . S C479 O591 1.216 1_655 S N480 H656 1.002 . S N480 C329 1.401 1_766 S N485 H657 1.008 . S N485 C582 1.378 . S N485 C72 1.398 1_666 S C486 C487 1.503 . S C486 O586 1.207 . D C486 O705 1.356 . S C487 C488 1.400 . D C487 C492 1.388 . S C488 C489 1.391 . S C488 C582 1.514 . S C489 C490 1.388 . D C489 H495 1.102 . S C490 C491 1.398 . S C490 C493 1.498 . S C491 C492 1.388 . D C491 C581 1.506 . S C492 H496 1.102 . S C493 O583 1.213 . D C493 O634 1.355 . S N494 C581 1.380 . S N494 H658 1.005 . S N494 C13 1.397 1_666 S N497 H686 1.005 . S N497 C88 1.396 1_676 D N497 C545 1.380 1_565 S C498 C499 1.499 . S C498 O547 1.213 1_565 D C498 O707 1.356 1_565 S C499 C500 1.399 . D C499 C504 1.387 . S C500 C501 1.388 . S C500 C545 1.506 1_565 S C501 C502 1.390 . D C501 H517 1.101 . S C502 C503 1.400 . S C502 C505 1.495 . S C503 C504 1.388 . D C503 C546 1.506 1_565 S C504 H518 1.101 . S C505 O549 1.213 1_565 S C505 O631 1.355 1_565 D N506 H659 1.005 . S N506 C213 1.398 1_676 S N506 C546 1.381 1_565 S N507 C606 1.378 . S N507 H691 1.008 . S N507 C47 1.399 1_666 D C508 C509 1.503 . S C508 O610 1.214 . D C508 O690 1.354 . S C509 C510 1.398 . D C509 C514 1.389 . S C510 C511 1.390 . S C510 C606 1.513 . S C511 C512 1.388 . D C511 H519 1.102 . S C512 C513 1.398 . S C512 C515 1.501 . S C513 C514 1.389 . D C513 C605 1.512 . S C514 H520 1.102 . S C515 O607 1.207 . D C515 O679 1.356 . S N516 C605 1.376 . S N516 H660 1.009 . S N516 C8 1.397 1_666 S C521 O524 1.213 . D C521 O703 1.360 . S C522 O525 1.213 . D C522 O622 1.355 . S C527 O530 1.206 . D C527 O696 1.357 . S C528 O531 1.214 . D C528 O623 1.356 . S C533 O535 1.217 . D C534 O537 1.217 . D C539 O541 1.213 . D C540 O543 1.215 . D C545 O548 1.214 . D C545 N497 1.380 1_545 S C545 C500 1.506 1_545 S C546 O550 1.213 . D C546 C503 1.506 1_545 S C546 N506 1.381 1_545 S O547 C498 1.213 1_545 D O549 C505 1.213 1_545 S C551 O553 1.214 . D C551 O632 1.354 . S C552 O556 1.206 . D C552 O619 1.356 . S C557 O560 1.207 . D C557 O618 1.356 . S C558 O561 1.214 . D C558 O617 1.354 . S C563 O567 1.206 . D C563 O620 1.357 . S C564 O566 1.214 . D C564 O621 1.354 . S C569 O572 1.215 . D C570 O573 1.215 . D C575 O577 1.215 . D C575 N413 1.379 1_565 S C575 C420 1.506 1_565 S C576 O580 1.215 . D C576 C417 1.512 1_565 S C576 N422 1.378 1_565 S O578 C414 1.213 1_565 S O579 C421 1.206 1_565 D C581 O584 1.215 . D C582 O585 1.215 . D C587 O589 1.207 . D C587 O630 1.357 . S C587 C474 1.501 1_455 D C588 O592 1.213 . D C588 O709 1.359 . S C588 C477 1.490 1_455 S O590 C472 1.217 1_455 S O591 C479 1.216 1_455 S C593 O595 1.217 . D C594 O598 1.217 . D C599 O602 1.207 . D C599 C346 1.501 1_556 S C599 O625 1.356 1_556 S C600 O603 1.207 . D C600 C349 1.500 1_556 D C600 O626 1.356 1_556 D O601 C337 1.217 1_556 D O604 C344 1.216 1_556 S C605 O608 1.216 . D C606 O609 1.216 . D C611 O614 1.216 . D C611 C323 1.502 1_767 S C611 N341 1.374 1_556 S C612 O615 1.216 . D C612 C320 1.506 1_767 S C612 N340 1.376 1_656 S O613 C342 1.211 1_556 S O616 C339 1.213 1_656 D O617 H661 0.962 . S O618 H662 0.959 . S O619 H663 0.959 . S O620 H664 0.959 . S O621 H665 0.962 . S O622 H666 0.962 . S O623 H667 0.962 . S O624 H668 0.958 . S O624 C421 1.356 1_565 S O625 H669 0.958 . S O625 C599 1.356 1_554 S O626 H670 0.958 . S O626 C600 1.356 1_554 D O627 H671 0.963 . S O628 H672 0.962 . S O629 H673 0.959 . S O630 H674 0.959 . S O631 H675 0.962 . S O631 C505 1.355 1_545 D O632 H676 0.962 . S O633 H677 0.958 . S O634 H678 0.962 . S O679 H683 0.959 . S O680 H684 0.962 . S O681 H685 0.962 . S O681 C414 1.354 1_565 D O687 H689 0.962 . S O690 H692 0.962 . S O693 H695 0.963 . S O693 C342 1.354 1_456 S O696 H697 0.959 . S O698 H700 0.958 . S O701 H702 0.962 . S O703 H704 0.963 . S O705 H706 0.959 . S O707 H708 0.962 . S O707 C498 1.356 1_545 S O709 H710 0.962 . S O711 H712 0.963 . S