# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Abbie Trewin' 'Andrew Cooper' _publ_contact_author_name 'Abbie Trewin' _publ_contact_author_email ABBIET@LIV.AC.UK _publ_section_title ; Predicting Microporous Crystalline Polyimides ; # Attachment 'A1.cif' data_A1- _database_code_depnum_ccdc_archive 'CCDC 731599' _audit_creation_date 2009-05-01 _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 C9 1.471 . S C8 O19 1.209 . D C9 C10 1.385 . A C9 C15 1.382 . A C10 C11 1.474 . S C10 C12 1.381 . A C11 O20 1.208 . D C12 C13 1.382 . A C12 H27 1.095 . S 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 1.209 . D # Attachment 'A2.cif' data_A2- _database_code_depnum_ccdc_archive 'CCDC 731600' _audit_creation_date 2009-05-01 _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 10.4185 _cell_length_b 4.8483 _cell_length_c 6.2025 _cell_angle_alpha 87.0703 _cell_angle_beta 130.3303 _cell_angle_gamma 82.1878 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 N1 N 0.21203 0.46717 0.19219 0.00000 Uiso 1.00 C2 C 0.34192 0.61541 0.34951 0.00000 Uiso 1.00 C3 C 0.45144 0.52857 0.28242 0.00000 Uiso 1.00 C4 C 0.38182 0.33674 0.09386 0.00000 Uiso 1.00 C5 C 0.22554 0.29316 0.03404 0.00000 Uiso 1.00 C6 C 0.45661 0.21981 -0.00957 0.00000 Uiso 1.00 C7 C 0.60440 0.30321 0.08460 0.00000 Uiso 1.00 C8 C 0.67401 0.49504 0.27316 0.00000 Uiso 1.00 C9 C 0.59922 0.61197 0.37658 0.00000 Uiso 1.00 C10 C 0.83029 0.53862 0.33298 0.00000 Uiso 1.00 N11 N 0.84380 0.36461 0.17483 0.00000 Uiso 1.00 C12 C 0.71391 0.21637 0.01751 0.00000 Uiso 1.00 O13 O 0.34979 0.77663 0.49851 0.00000 Uiso 1.00 O14 O 0.12413 0.14784 -0.11292 0.00000 Uiso 1.00 O15 O 0.93171 0.68394 0.47994 0.00000 Uiso 1.00 O16 O 0.70605 0.05515 -0.13149 0.00000 Uiso 1.00 H17 H 0.40267 0.06811 -0.15551 0.00000 Uiso 1.00 H18 H 0.65316 0.76367 0.52253 0.00000 Uiso 1.00 C19 C 1.00098 0.29339 0.21659 0.00000 Uiso 1.00 C20 C 1.05486 0.53839 0.15042 0.00000 Uiso 1.00 H21 H 0.98020 0.13977 0.07834 0.00000 Uiso 1.00 H22 H 1.10949 0.18019 0.43903 0.00000 Uiso 1.00 H23 H 1.07563 0.69200 0.28867 0.00000 Uiso 1.00 H24 H 0.94635 0.65159 -0.07201 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 N1 C2 1.388 . S N1 C5 1.387 . S N1 C20 1.468 1_455 S C2 C3 1.468 . S C2 O13 1.210 . D C3 C4 1.398 . A C3 C9 1.380 . A C4 C5 1.467 . S C4 C6 1.380 . A C5 O14 1.210 . D C6 C7 1.380 . A C6 H17 1.095 . S C7 C8 1.398 . A C7 C12 1.468 . S C8 C9 1.380 . A C8 C10 1.467 . S C9 H18 1.095 . S C10 N11 1.387 . S C10 O15 1.210 . D N11 C12 1.388 . S N11 C19 1.468 . S C12 O16 1.210 . D C19 C20 1.525 . S C19 H21 1.098 . S C19 H22 1.104 . S C20 N1 1.468 1_655 S C20 H23 1.098 . S C20 H24 1.104 . S # Attachment 'A3.cif' data_A3- _database_code_depnum_ccdc_archive 'CCDC 731601' _audit_creation_date 2009-05-01 _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 21.2501 _cell_length_b 21.2501 _cell_length_c 3.9440 _cell_angle_alpha 92.4617 _cell_angle_beta 87.5382 _cell_angle_gamma 59.8938 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 0.36883 -0.67846 0.23424 0.00000 Uiso 1.00 C2 C 0.32935 -0.71438 0.24047 0.00000 Uiso 1.00 C3 C 0.36840 -0.78955 0.25851 0.00000 Uiso 1.00 C4 C 0.44357 -0.82860 0.27655 0.00000 Uiso 1.00 C5 C 0.47949 -0.78912 0.28278 0.00000 Uiso 1.00 C6 C 0.44374 -0.71421 0.25851 0.00000 Uiso 1.00 N7 N 0.48202 -0.67593 0.25851 0.00000 Uiso 1.00 N8 N 0.25265 -0.67571 0.23254 0.00000 Uiso 1.00 H9 H 0.33962 -0.61919 0.21042 0.00000 Uiso 1.00 H10 H 0.33853 -0.81942 0.25851 0.00000 Uiso 1.00 H11 H 0.53876 -0.81833 0.30660 0.00000 Uiso 1.00 C12 C 0.20776 -0.60895 0.42185 0.00000 Uiso 1.00 C13 C 0.13327 -0.58946 0.34548 0.00000 Uiso 1.00 C14 C 0.21356 -0.70096 0.04861 0.00000 Uiso 1.00 O15 O 0.24027 -0.75538 -0.14287 0.00000 Uiso 1.00 O16 O 0.22862 -0.57892 0.61609 0.00000 Uiso 1.00 C17 C 0.06789 -0.52843 0.46107 0.00000 Uiso 1.00 C18 C 0.00584 -0.52605 0.35256 0.00000 Uiso 1.00 C19 C 0.00901 -0.58184 0.13899 0.00000 Uiso 1.00 C20 C 0.07451 -0.64274 0.02259 0.00000 Uiso 1.00 C21 C 0.13655 -0.64500 0.13081 0.00000 Uiso 1.00 H22 H 0.06542 -0.48458 0.62919 0.00000 Uiso 1.00 H23 H 0.07707 -0.68668 -0.14517 0.00000 Uiso 1.00 C24 C -0.07100 -0.46975 0.43694 0.00000 Uiso 1.00 N25 N -0.10940 -0.49606 0.25543 0.00000 Uiso 1.00 C26 C -0.06562 -0.56283 0.06508 0.00000 Uiso 1.00 O27 O -0.08614 -0.59309 -0.12975 0.00000 Uiso 1.00 O28 O -0.09680 -0.41586 0.63173 0.00000 Uiso 1.00 C29 C 0.77578 -0.38217 0.25851 0.00000 Uiso 1.00 C30 C 0.81163 -0.45644 0.25673 0.00000 Uiso 1.00 C31 C 0.77599 -0.49491 0.25664 0.00000 Uiso 1.00 C32 C 0.70175 -0.45620 0.25851 0.00000 Uiso 1.00 C33 C 0.66305 -0.38196 0.26038 0.00000 Uiso 1.00 C34 C 0.70151 -0.34632 0.26029 0.00000 Uiso 1.00 N35 N 0.66189 -0.26735 0.26160 0.00000 Uiso 1.00 N36 N 0.66241 -0.49554 0.25851 0.00000 Uiso 1.00 H37 H 0.80545 -0.35250 0.25851 0.00000 Uiso 1.00 H38 H 0.80557 -0.55427 0.26262 0.00000 Uiso 1.00 H39 H 0.60368 -0.35238 0.25441 0.00000 Uiso 1.00 C40 C 0.59649 -0.47045 0.45372 0.00000 Uiso 1.00 C41 C 0.57695 -0.52644 0.37097 0.00000 Uiso 1.00 C42 C 0.68750 -0.56146 0.06331 0.00000 Uiso 1.00 C43 C 0.68820 -0.22895 0.08008 0.00000 Uiso 1.00 C44 C 0.57611 -0.14894 0.37804 0.00000 Uiso 1.00 C45 C 0.59513 -0.22357 0.45194 0.00000 Uiso 1.00 O46 O 0.56713 -0.41777 0.65654 0.00000 Uiso 1.00 O47 O 0.74018 -0.59082 -0.13952 0.00000 Uiso 1.00 O48 O 0.74210 -0.25475 -0.11471 0.00000 Uiso 1.00 O49 O 0.56486 -0.24410 0.64678 0.00000 Uiso 1.00 C50 C 0.51657 -0.52967 0.48932 0.00000 Uiso 1.00 C51 C 0.51351 -0.59016 0.37145 0.00000 Uiso 1.00 C52 C 0.56779 -0.64444 0.14557 0.00000 Uiso 1.00 C53 C 0.62828 -0.64138 0.02770 0.00000 Uiso 1.00 C54 C 0.63151 -0.58100 0.14605 0.00000 Uiso 1.00 C55 C 0.63190 -0.15212 0.16447 0.00000 Uiso 1.00 C56 C 0.62952 -0.09006 0.05595 0.00000 Uiso 1.00 C57 C 0.56849 -0.02469 0.17154 0.00000 Uiso 1.00 C58 C 0.51295 -0.02140 0.38621 0.00000 Uiso 1.00 C59 C 0.51521 -0.08345 0.49444 0.00000 Uiso 1.00 H60 H 0.47363 -0.48677 0.66605 0.00000 Uiso 1.00 H61 H 0.67118 -0.68432 -0.14902 0.00000 Uiso 1.00 H62 H 0.67337 -0.09253 -0.11217 0.00000 Uiso 1.00 H63 H 0.47127 -0.08089 0.66220 0.00000 Uiso 1.00 C64 C 0.54900 0.04981 0.09518 0.00000 Uiso 1.00 N65 N 0.48224 0.09470 0.28449 0.00000 Uiso 1.00 C66 C 0.45699 0.05561 0.46841 0.00000 Uiso 1.00 C67 C 0.45796 -0.61019 0.45402 0.00000 Uiso 1.00 C68 C 0.54777 -0.70000 0.06301 0.00000 Uiso 1.00 O69 O 0.40257 0.08232 0.65990 0.00000 Uiso 1.00 O70 O 0.57904 0.07067 -0.09907 0.00000 Uiso 1.00 O71 O 0.40486 -0.58114 0.65436 0.00000 Uiso 1.00 O72 O 0.57681 -0.75309 -0.13734 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 1.389 . A C1 C6 1.388 . A C1 H9 1.101 . S C2 C3 1.389 . A C2 N8 1.413 . S C3 C4 1.389 . A C3 H10 1.100 . S C4 C5 1.389 . A C4 N65 1.413 1_545 S C5 C6 1.388 . A C5 H11 1.101 . S C6 N7 1.409 . S N7 C67 1.402 . S N7 C68 1.402 . S N8 C12 1.404 . S N8 C14 1.403 . S C12 C13 1.470 . S C12 O16 1.209 . D C13 C17 1.381 . A C13 C21 1.393 . A C14 O15 1.208 . D C14 C21 1.472 . S C17 C18 1.381 . A C17 H22 1.098 . S C18 C19 1.396 . A C18 C24 1.472 . S C19 C20 1.382 . A C19 C26 1.473 . S C20 C21 1.382 . A C20 H23 1.098 . S C24 N25 1.401 . S C24 O28 1.209 . D N25 C26 1.402 . S N25 C30 1.451 1_455 S C26 O27 1.209 . D C29 C30 1.365 . A C29 C34 1.365 . A C29 H37 1.093 . S C30 C31 1.365 . S C30 N25 1.451 1_655 S C31 C32 1.365 . A C31 H38 1.093 . S C32 C33 1.365 . A C32 N36 1.449 . S C33 C34 1.365 . A C33 H39 1.093 . S C34 N35 1.451 . S N35 C43 1.401 . S N35 C45 1.402 . S N36 C40 1.401 . S N36 C42 1.401 . S C40 C41 1.473 . S C40 O46 1.209 . D C41 C50 1.382 . A C41 C54 1.396 . A C42 O47 1.209 . D C42 C54 1.473 . S C43 O48 1.209 . D C43 C55 1.472 . S C44 C45 1.473 . S C44 C55 1.396 . A C44 C59 1.382 . A C45 O49 1.209 . D C50 C51 1.381 . A C50 H60 1.098 . S C51 C52 1.394 . A C51 C67 1.471 . S C52 C53 1.381 . A C52 C68 1.471 . S C53 C54 1.382 . A C53 H61 1.098 . S C55 C56 1.381 . A C56 C57 1.381 . A C56 H62 1.098 . S C57 C58 1.393 . A C57 C64 1.470 . S C58 C59 1.382 . A C58 C66 1.472 . S C59 H63 1.098 . S C64 N65 1.404 . S C64 O70 1.209 . D N65 C66 1.403 . S N65 C4 1.413 1_565 S C66 O69 1.208 . D C67 O71 1.209 . D C68 O72 1.209 . D # Attachment 'A4.cif' data_A4- _database_code_depnum_ccdc_archive 'CCDC 731602' _audit_creation_date 2009-05-01 _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 21.4562 _cell_length_b 21.4568 _cell_length_c 4.3095 _cell_angle_alpha 84.3146 _cell_angle_beta 95.6958 _cell_angle_gamma 89.7794 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 -1.94868 0.53920 0.02128 0.00000 Uiso 1.00 C2 C -1.91840 0.48365 -0.00160 0.00000 Uiso 1.00 C3 C -1.94738 0.42723 -0.02926 0.00000 Uiso 1.00 C4 C -2.01370 0.42638 -0.03720 0.00000 Uiso 1.00 C5 C -2.04732 0.48118 0.00923 0.00000 Uiso 1.00 C6 C -2.01473 0.53831 0.02400 0.00000 Uiso 1.00 C7 C -2.04816 0.37173 -0.09269 0.00000 Uiso 1.00 C8 C -2.11075 0.36926 -0.06199 0.00000 Uiso 1.00 C9 C -2.14418 0.42233 0.00857 0.00000 Uiso 1.00 C10 C -2.11174 0.47941 0.02875 0.00000 Uiso 1.00 C11 C -2.14656 0.53545 0.04039 0.00000 Uiso 1.00 C12 C -2.11361 0.59257 0.03051 0.00000 Uiso 1.00 C13 C -2.05003 0.59370 0.03651 0.00000 Uiso 1.00 C14 C -2.20947 0.42033 0.03491 0.00000 Uiso 1.00 C15 C -2.23980 0.47534 0.06777 0.00000 Uiso 1.00 C16 C -2.21245 0.53317 0.05491 0.00000 Uiso 1.00 H17 H -2.13454 0.32476 -0.09364 0.00000 Uiso 1.00 H18 H -2.02724 0.63931 0.04652 0.00000 Uiso 1.00 N19 N -2.24570 0.36574 0.00621 0.00000 Uiso 1.00 N20 N -1.91241 0.59392 0.04722 0.00000 Uiso 1.00 N21 N -2.25240 0.58676 0.03656 0.00000 Uiso 1.00 N22 N -1.90993 0.37320 -0.04885 0.00000 Uiso 1.00 H23 H -1.86698 0.48457 0.00410 0.00000 Uiso 1.00 H24 H -2.02481 0.32911 -0.14845 0.00000 Uiso 1.00 H25 H -2.13793 0.63777 0.02547 0.00000 Uiso 1.00 H26 H -2.29061 0.47337 0.08648 0.00000 Uiso 1.00 C27 C -1.82738 0.65163 0.18069 0.00000 Uiso 1.00 C28 C -1.86138 0.68494 -0.07493 0.00000 Uiso 1.00 C29 C -1.77132 0.67222 0.31584 0.00000 Uiso 1.00 C30 C -1.84076 0.74164 -0.20785 0.00000 Uiso 1.00 C31 C -1.78406 0.76227 -0.07496 0.00000 Uiso 1.00 C32 C -1.75073 0.72828 0.18066 0.00000 Uiso 1.00 C33 C -1.74701 0.81764 -0.16899 0.00000 Uiso 1.00 C34 C -1.69276 0.76088 0.26826 0.00000 Uiso 1.00 C35 C -1.91676 0.64789 -0.16893 0.00000 Uiso 1.00 C36 C -1.85998 0.59366 0.26831 0.00000 Uiso 1.00 O37 O -1.75683 0.85716 -0.38882 0.00000 Uiso 1.00 O38 O -1.65283 0.74757 0.48308 0.00000 Uiso 1.00 O39 O -1.95630 0.65770 -0.38875 0.00000 Uiso 1.00 O40 O -1.84666 0.55374 0.48315 0.00000 Uiso 1.00 C41 C -1.82459 0.31719 -0.13811 0.00000 Uiso 1.00 C42 C -1.76962 0.29802 -0.24192 0.00000 Uiso 1.00 C43 C -1.85498 0.28130 0.08634 0.00000 Uiso 1.00 C44 C -1.74630 0.24060 -0.10821 0.00000 Uiso 1.00 C45 C -1.77579 0.20421 0.11800 0.00000 Uiso 1.00 C46 C -1.83143 0.22346 0.21913 0.00000 Uiso 1.00 C47 C -1.68935 0.20827 -0.17119 0.00000 Uiso 1.00 C48 C -1.73661 0.14769 0.22116 0.00000 Uiso 1.00 C49 C -1.85960 0.37584 -0.23331 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0.76822 0.91359 0.00000 Uiso 1.00 C462 C 0.71128 0.73547 0.90995 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 N471 N 1.21259 0.26893 0.90880 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 C493 C 0.71536 0.96807 0.75681 0.00000 Uiso 1.00 N494 N 0.70966 0.93573 0.76072 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 C505 C 0.36355 1.44189 0.94241 0.00000 Uiso 1.00 N506 N 0.36566 1.44146 0.90943 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 C521 C 0.67998 0.41788 0.23974 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 O524 O 0.66752 0.39242 0.24377 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 C558 C 0.70697 0.28094 0.45103 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 C581 C 0.68384 0.92422 0.74275 0.00000 Uiso 1.00 C582 C 0.64760 1.03789 0.68370 0.00000 Uiso 1.00 O583 O 0.73638 0.98283 0.76996 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 O596 O 0.72572 0.72032 0.89054 0.00000 Uiso 1.00 O597 O 0.60610 0.72671 1.02486 0.00000 Uiso 1.00 O598 O 0.64199 0.63841 0.97370 0.00000 Uiso 1.00 C599 C 0.21713 0.75054 1.42983 0.00000 Uiso 1.00 C600 C 0.10308 0.71606 1.49325 0.00000 Uiso 1.00 O601 O 0.15791 0.80530 1.40861 0.00000 Uiso 1.00 O602 O 0.24443 0.74070 1.42825 0.00000 Uiso 1.00 O603 O 0.07566 0.72555 1.49455 0.00000 Uiso 1.00 O604 O 0.16286 0.66209 1.51514 0.00000 Uiso 1.00 C605 C 0.86436 0.94019 0.94378 0.00000 Uiso 1.00 C606 C 0.95973 1.03177 0.96887 0.00000 Uiso 1.00 O607 O 0.89148 0.96848 0.87119 0.00000 Uiso 1.00 O608 O 0.84744 0.92283 0.95916 0.00000 Uiso 1.00 O609 O 0.97673 1.04919 0.95367 0.00000 Uiso 1.00 O610 O 0.93367 1.00196 1.04125 0.00000 Uiso 1.00 C611 C 1.11013 1.02346 1.20189 0.00000 Uiso 1.00 C612 C 1.20090 0.92789 1.22771 0.00000 Uiso 1.00 O613 O 1.14240 0.99932 1.12996 0.00000 Uiso 1.00 O614 O 1.09213 1.03993 1.21691 0.00000 Uiso 1.00 O615 O 1.21879 0.91144 1.21251 0.00000 Uiso 1.00 O616 O 1.17004 0.95292 1.29991 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C2 1.538 . S C1 C3 1.536 . S C1 C4 1.536 . S C1 C5 1.538 . S C2 C6 1.398 . A C2 C10 1.399 . A C3 C11 1.397 . A C3 C15 1.400 . A C4 C16 1.398 . A C4 C20 1.397 . A C5 C21 1.398 . A C5 C25 1.400 . A C6 C7 1.386 . A C6 H26 1.099 . S C7 C8 1.394 . A C7 H27 1.100 . S C8 C9 1.394 . A C8 N516 1.408 1_444 S C9 C10 1.385 . A C9 H28 1.100 . S C10 H29 1.101 . S C11 C12 1.387 . A C11 H30 1.099 . S C12 C13 1.394 . A C12 H31 1.100 . S C13 C14 1.393 . A C13 N494 1.406 1_444 S C14 C15 1.385 . A C14 H32 1.100 . S C15 H33 1.101 . S C16 C17 1.386 . A C16 H34 1.101 . S C17 C18 1.396 . A C17 H35 1.100 . S C18 C19 1.395 . A C18 N458 1.413 1_444 S C19 C20 1.385 . A C19 H36 1.100 . S C20 H37 1.099 . S C21 C22 1.386 . A C21 H38 1.098 . S C22 C23 1.394 . A C22 H39 1.100 . S C23 C24 1.393 . A C23 N461 1.406 1_444 S C24 C25 1.386 . A C24 H40 1.100 . S C25 H41 1.100 . S C42 C43 1.539 . S C42 C44 1.541 . S C42 C326 1.541 1_665 S C42 C308 1.539 1_566 S C43 C45 1.397 . A C43 C49 1.401 . A C44 C50 1.401 . A C44 C54 1.397 . A C45 C46 1.386 . A C45 H55 1.098 . S C46 C47 1.394 . A C46 H56 1.100 . S C47 C48 1.393 . A C47 N507 1.407 1_444 S C48 C49 1.386 . A C48 H57 1.100 . S C49 H58 1.101 . S C50 C51 1.386 . A C50 H59 1.101 . S C51 C52 1.393 . A C51 H60 1.100 . S C52 C53 1.394 . A C52 N341 1.409 1_445 S C53 C54 1.386 . A C53 H61 1.100 . S C54 H62 1.098 . S C63 C65 1.397 . A C63 C69 1.398 . A C63 C287 1.538 1_565 S C64 C70 1.398 . A C64 C74 1.398 . A C64 C287 1.536 1_565 S C65 C66 1.385 . A C65 H75 1.100 . S C66 C67 1.396 . A C66 H76 1.100 . S C67 C68 1.396 . A C67 N413 1.416 1_454 S C68 C69 1.387 . A C68 H77 1.100 . S C69 H78 1.100 . S C70 C71 1.386 . A C70 H79 1.100 . S C71 C72 1.394 . A C71 H80 1.100 . S C72 C73 1.394 . A C72 N485 1.406 1_444 S C73 C74 1.386 . A C73 H81 1.100 . S C74 H82 1.101 . S C83 C84 1.543 . S C83 C85 1.537 . S C83 C268 1.542 1_556 S C83 C267 1.539 1_556 S C84 C86 1.401 . A C84 C90 1.398 . A C85 C91 1.398 . A C85 C95 1.399 . A C86 C87 1.386 . A C86 H96 1.101 . S C87 C88 1.393 . A C87 H97 1.100 . S C88 C89 1.394 . A C88 N497 1.407 1_434 S C89 C90 1.387 . A C89 H98 1.100 . S C90 H99 1.097 . S C91 C92 1.387 . A C91 H100 1.099 . S C92 C93 1.394 . A C92 H101 1.100 . S C93 C94 1.394 . A C93 N470 1.406 1_444 S C94 C95 1.385 . A C94 H102 1.100 . S C95 H103 1.101 . S C104 C105 1.535 . S C104 C106 1.535 . S C104 C247 1.535 1_655 S C104 C248 1.536 1_655 S C105 C107 1.397 . A C105 C111 1.397 . A C106 C112 1.398 . A C106 C116 1.398 . A C107 C108 1.386 . A C107 H117 1.100 . S C108 C109 1.395 . A C108 H118 1.100 . S C109 C110 1.395 . A C109 N435 1.412 1_444 S C110 C111 1.386 . A C110 H119 1.100 . S C111 H120 1.100 . S C112 C113 1.385 . A C112 H336 1.100 . S C113 C114 1.394 . A C113 H121 1.100 . S C114 C115 1.394 . A C114 N449 1.407 1_444 S C115 C116 1.386 . A C115 H122 1.100 . S C116 H123 1.100 . S C124 C125 1.537 . S C124 C126 1.536 . S C124 C127 1.539 . S C124 C128 1.539 . S C125 C129 1.399 . A C125 C133 1.398 . A C126 C134 1.397 . A C126 C138 1.399 . A C127 C139 1.399 . A C127 C143 1.398 . A C128 C144 1.396 . A C128 C148 1.399 . A C129 C130 1.386 . A C129 H149 1.101 . S C130 C131 1.394 . A C130 H150 1.100 . S C131 C132 1.394 . A C131 N422 1.405 1_454 S C132 C133 1.386 . A C132 H151 1.100 . S C133 H152 1.099 . S C134 C135 1.386 . A C134 H153 1.099 . S C135 C136 1.395 . A C135 H154 1.100 . S C136 C137 1.394 . A C136 N338 1.408 1_444 S C137 C138 1.385 . A C137 H155 1.100 . S C138 H156 1.100 . S C139 C140 1.386 . A C139 H157 1.100 . S C140 C141 1.395 . A C140 H158 1.100 . S C141 C142 1.394 . A C141 N340 1.409 1_444 S C142 C143 1.386 . A C142 H159 1.100 . S C143 H160 1.099 . S C144 C145 1.387 . A C144 H161 1.099 . S C145 C146 1.396 . A C145 H162 1.100 . S C146 C147 1.395 . A C146 N360 1.418 1_444 S C147 C148 1.386 . A C147 H163 1.100 . S C148 H164 1.101 . S C165 C166 1.537 . S C165 C167 1.540 . S C165 C168 1.538 . S C165 C169 1.539 . S C166 C170 1.399 . A C166 C174 1.397 . A C167 C175 1.396 . A C167 C179 1.399 . A C168 C180 1.399 . A C168 C184 1.397 . A C169 C185 1.397 . A C169 C189 1.398 . A C170 C171 1.384 . A C170 H190 1.101 . S C171 C172 1.394 . A C171 H191 1.100 . S C172 C173 1.395 . A C172 N444 1.411 1_444 S C173 C174 1.387 . A C173 H192 1.100 . S C174 H193 1.099 . S C175 C176 1.387 . A C175 H194 1.098 . S C176 C177 1.396 . A C176 H195 1.100 . S C177 C178 1.396 . A C177 N365 1.419 1_444 S C178 C179 1.386 . A C178 H196 1.100 . S C179 H197 1.101 . S C180 C181 1.386 . A C180 H198 1.101 . S C181 C182 1.394 . A C181 H199 1.100 . S C182 C183 1.394 . A C182 N377 1.409 1_444 S C183 C184 1.386 . A C183 H200 1.100 . S C184 H201 1.099 . S C185 C186 1.386 . A C185 H202 1.099 . S C186 C187 1.396 . A C186 H203 1.100 . S C187 C188 1.396 . A C187 N396 1.418 1_444 S C188 C189 1.386 . A C188 H204 1.099 . S C189 H205 1.101 . S C206 C207 1.536 . S C206 C208 1.535 . S C206 C209 1.536 . S C206 C210 1.535 . S C207 C211 1.397 . A C207 C215 1.397 . A C208 C216 1.397 . A C208 C220 1.398 . A C209 C221 1.398 . A C209 C225 1.398 . A C210 C226 1.398 . A C210 C230 1.398 . A C211 C212 1.387 . A C211 H231 1.100 . S C212 C213 1.396 . A C212 H232 1.100 . S C213 C214 1.396 . A C213 N506 1.416 1_434 S C214 C215 1.386 . A C214 H233 1.100 . S C215 H234 1.100 . S C216 C217 1.386 . A C216 H235 1.100 . S C217 C218 1.395 . A C217 H236 1.100 . S C218 C219 1.395 . A C218 N434 1.410 1_444 S C219 C220 1.386 . A C219 H237 1.100 . S C220 H238 1.100 . S C221 C222 1.385 . A C221 H239 1.100 . S C222 C223 1.394 . A C222 H240 1.100 . S C223 C224 1.394 . A C223 N401 1.407 1_444 S C224 C225 1.386 . A C224 H241 1.100 . S C225 H242 1.100 . S C226 C227 1.385 . A C226 H243 1.100 . S C227 C228 1.394 . A C227 H244 1.100 . S C228 C229 1.395 . A C228 N471 1.409 1_344 S C229 C230 1.387 . A C229 H245 1.100 . S C230 H246 1.100 . S C247 C249 1.398 . A C247 C253 1.398 . A C247 C104 1.535 1_455 S C248 C254 1.398 . A C248 C258 1.398 . A C248 C104 1.536 1_455 S C249 C250 1.386 . A C249 H259 1.100 . S C250 C251 1.394 . A C250 H260 1.100 . S C251 C252 1.395 . A C251 N343 1.409 1_444 S C252 C253 1.386 . A C252 H261 1.100 . S C253 H262 1.100 . S C254 C255 1.385 . A C254 H263 1.100 . S C255 C256 1.395 . A C255 H264 1.100 . S C256 C257 1.395 . A C256 N425 1.411 1_444 S C257 C258 1.387 . A C257 H265 1.100 . S C258 H266 1.100 . S C267 C269 1.396 . A C267 C273 1.399 . A C267 C83 1.539 1_554 S C268 C274 1.398 . A C268 C278 1.398 . A C268 C83 1.542 1_554 S C269 C270 1.387 . A C269 H279 1.098 . S C270 C271 1.396 . A C270 H280 1.100 . S C271 C272 1.396 . A C271 N374 1.419 1_444 S C272 C273 1.385 . A C272 H281 1.100 . S C273 H282 1.100 . S C274 C275 1.387 . A C274 H283 1.101 . S C275 C276 1.396 . A C275 H284 1.100 . S C276 C277 1.396 . A C276 N351 1.418 1_444 S C277 C278 1.386 . A C277 H285 1.100 . S C278 H286 1.099 . S C287 C288 1.538 . S C287 C289 1.535 . S C287 C64 1.536 1_545 S C287 C63 1.538 1_545 S C288 C290 1.398 . A C288 C294 1.396 . A C289 C295 1.399 . A C289 C299 1.397 . A C290 C291 1.386 . A C290 H300 1.100 . S C291 C292 1.396 . A C291 H301 1.100 . S C292 C293 1.396 . A C292 N387 1.418 1_444 S C293 C294 1.386 . A C293 H302 1.099 . S C294 H303 1.098 . S C295 C296 1.385 . A C295 H304 1.100 . S C296 C297 1.394 . A C296 H305 1.100 . S C297 C298 1.395 . A C297 N410 1.407 1_444 S C298 C299 1.386 . A C298 H306 1.100 . S C299 H307 1.099 . S C308 C309 1.399 . A C308 C313 1.397 . A C308 C42 1.539 1_544 S C309 C310 1.386 . A C309 H314 1.101 . S C310 C311 1.395 . A C310 H315 1.100 . S C311 C312 1.395 . A C311 N386 1.412 1_444 S C312 C313 1.386 . A C312 H316 1.100 . S C313 H317 1.098 . S C318 C319 1.382 . A C318 C323 1.395 . A C318 C342 1.471 1_344 S C319 C320 1.382 . A C319 H324 1.098 . S C320 C321 1.395 . A C320 C612 1.471 1_343 S C321 C322 1.383 . A C321 C339 1.472 1_444 S C322 C323 1.382 . A C322 H325 1.098 . S C323 C611 1.473 1_343 S C326 C327 1.400 . A C326 C331 1.398 . A C326 C42 1.541 1_445 S C327 C328 1.386 . A C327 H332 1.101 . S C328 C329 1.394 . A C328 H333 1.100 . S C329 C330 1.394 . A C329 N480 1.409 1_344 S C330 C331 1.386 . A C330 H334 1.100 . S C331 H335 1.098 . S C337 N338 1.403 . S C337 C345 1.472 . S C337 O601 1.208 1_554 D N338 C136 1.408 1_666 S N338 C599 1.402 1_554 S C339 C321 1.472 1_666 S C339 N340 1.404 . S C339 O616 1.208 1_454 D N340 C141 1.409 1_666 S N340 C612 1.402 1_454 S N341 C52 1.409 1_665 S N341 C342 1.402 . S N341 C611 1.403 1_554 S C342 C318 1.471 1_766 S C342 O613 1.209 1_554 D N343 C251 1.409 1_666 S N343 C344 1.403 . S N343 C600 1.403 1_554 S C344 C348 1.471 . S C344 O604 1.209 1_554 D C345 C346 1.395 . A C345 C350 1.382 . A C346 C347 1.382 . A C346 C599 1.471 1_554 S C347 C348 1.382 . A C347 H361 1.098 . S C348 C349 1.395 . A C349 C350 1.382 . A C349 C600 1.472 1_554 S C350 H362 1.098 . S N351 C276 1.418 1_666 S N351 C352 1.408 . S N351 C527 1.408 . S C352 C353 1.472 . S C352 O529 1.209 . D C353 C354 1.382 . A C353 C358 1.393 . A C354 C355 1.382 . A C354 H363 1.098 . S C355 C356 1.393 . A C355 C528 1.472 . S C356 C357 1.383 . A C356 C359 1.473 . S C357 C358 1.383 . A C357 H364 1.098 . S C358 C527 1.474 . S C359 N360 1.408 . S C359 O532 1.209 . D N360 C146 1.418 1_666 S N360 C528 1.407 . S N365 C177 1.419 1_666 S N365 C366 1.408 . S N365 C521 1.408 . S C366 C367 1.472 . S C366 O523 1.209 . D C367 C368 1.382 . A C367 C372 1.393 . A C368 C369 1.382 . A C368 H375 1.098 . S C369 C370 1.393 . A C369 C522 1.472 . S C370 C371 1.383 . A C370 C373 1.473 . S C371 C372 1.383 . A C371 H376 1.098 . S C372 C521 1.473 . S C373 N374 1.408 . S C373 O526 1.208 . D N374 C271 1.419 1_666 S N374 C522 1.408 . S N377 C182 1.409 1_666 S N377 C378 1.403 . S N377 C564 1.402 . S C378 C379 1.471 . S C378 O565 1.209 . D C379 C380 1.382 . A C379 C384 1.395 . A C380 C381 1.382 . A C380 H397 1.098 . S C381 C382 1.394 . A C381 C563 1.472 . S C382 C383 1.382 . A C382 C385 1.471 . S C383 C384 1.382 . A C383 H398 1.098 . S C384 C564 1.472 . S C385 N386 1.405 . S C385 O568 1.209 . D N386 C311 1.412 1_666 S N386 C563 1.404 . S N387 C292 1.418 1_666 S N387 C388 1.408 . S N387 C557 1.407 . S C388 C389 1.472 . S C388 O559 1.209 . D C389 C390 1.383 . A C389 C394 1.393 . A C390 C391 1.382 . A C390 H399 1.098 . S C391 C392 1.393 . A C391 C558 1.473 . S C392 C393 1.382 . A C392 C395 1.471 . S C393 C394 1.382 . A C393 H400 1.098 . S C394 C557 1.472 . S C395 N396 1.408 . S C395 O562 1.209 . D N396 C187 1.418 1_666 S N396 C558 1.408 . S N401 C223 1.407 1_666 S N401 C402 1.402 . S N401 C551 1.402 . S C402 C403 1.472 . S C402 O554 1.209 . D C403 C404 1.382 . A C403 C408 1.395 . A C404 C405 1.382 . A C404 H411 1.098 . S C405 C406 1.395 . A C405 C552 1.472 . S C406 C407 1.382 . A C406 C409 1.471 . S C407 C408 1.381 . A C407 H412 1.098 . S C408 C551 1.471 . S C409 N410 1.402 . S C409 O555 1.209 . D N410 C297 1.407 1_666 S N410 C552 1.402 . S N413 C67 1.416 1_656 S N413 C414 1.407 . S N413 C575 1.407 1_545 S C414 C415 1.471 . S C414 O578 1.209 1_545 D C415 C416 1.382 . A C415 C420 1.394 . A C416 C417 1.381 . A C416 H423 1.098 . S C417 C418 1.396 . A C417 C576 1.471 1_545 S C418 C419 1.383 . A C418 C421 1.472 . S C419 C420 1.382 . A C419 H424 1.098 . S C420 C575 1.473 1_545 S C421 N422 1.401 . S C421 O579 1.209 1_545 D N422 C131 1.405 1_656 S N422 C576 1.400 1_545 S N425 C256 1.411 1_666 S N425 C426 1.404 . S N425 C533 1.404 . S C426 C427 1.471 . S C426 O536 1.209 . D C427 C428 1.395 . A C427 C432 1.382 . A C428 C429 1.382 . A C428 C533 1.472 . S C429 C430 1.382 . A C429 H445 1.098 . S C430 C431 1.395 . A C430 C433 1.471 . S C431 C432 1.381 . A C431 C534 1.471 . S C432 H446 1.098 . S C433 N434 1.404 . S C433 O538 1.209 . D N434 C218 1.410 1_666 S N434 C534 1.403 . S N435 C109 1.412 1_666 S N435 C436 1.405 . S N435 C569 1.404 . S C436 C437 1.472 . S C436 O571 1.209 . D C437 C438 1.394 . A C437 C442 1.382 . A C438 C439 1.382 . A C438 C569 1.472 . S C439 C440 1.382 . A C439 H447 1.098 . S C440 C441 1.395 . A C440 C443 1.471 . S C441 C442 1.382 . A C441 C570 1.472 . S C442 H448 1.098 . S C443 N444 1.404 . S C443 O574 1.209 . D N444 C172 1.411 1_666 S N444 C570 1.404 . S N449 C114 1.407 1_666 S N449 C450 1.402 . S N449 C539 1.402 . S C450 C451 1.471 . S C450 O542 1.209 . D C451 C452 1.382 . A C451 C456 1.395 . A C452 C453 1.382 . A C452 H459 1.098 . S C453 C454 1.394 . A C453 C540 1.472 . S C454 C455 1.382 . A C454 C457 1.471 . S C455 C456 1.382 . A C455 H460 1.098 . S C456 C539 1.472 . S C457 N458 1.406 . S C457 O544 1.209 . D N458 C18 1.413 1_666 S N458 C540 1.405 . S N461 C23 1.406 1_666 S N461 C462 1.401 . S N461 C593 1.401 . S C462 C463 1.473 . S C462 O596 1.208 . D C463 C464 1.383 . A C463 C468 1.396 . A C464 C465 1.383 . A C464 H481 1.098 . S C465 C466 1.396 . A C465 C594 1.473 . S C466 C467 1.381 . A C466 C469 1.471 . S C467 C468 1.381 . A C467 H482 1.098 . S C468 C593 1.470 . S C469 N470 1.401 . S C469 O597 1.209 . D N470 C93 1.406 1_666 S N470 C594 1.402 . S N471 C228 1.409 1_766 S N471 C472 1.403 . S N471 C587 1.403 1_655 S C472 C473 1.473 . S C472 O590 1.209 1_655 D C473 C474 1.395 . A C473 C478 1.382 . A C474 C475 1.382 . A C474 C587 1.471 1_655 S C475 C476 1.382 . A C475 H483 1.098 . S C476 C477 1.395 . A C476 C479 1.471 . S C477 C478 1.383 . A C477 C588 1.472 1_655 S C478 H484 1.098 . S C479 N480 1.402 . S C479 O591 1.209 1_655 D N480 C329 1.409 1_766 S N480 C588 1.403 1_655 S N485 C72 1.406 1_666 S N485 C486 1.401 . S N485 C582 1.401 . S C486 C487 1.471 . S C486 O586 1.209 . D C487 C488 1.396 . A C487 C492 1.382 . A C488 C489 1.382 . A C488 C582 1.471 . S C489 C490 1.382 . A C489 H495 1.098 . S C490 C491 1.396 . A C490 C493 1.471 . S C491 C492 1.382 . A C491 C581 1.471 . S C492 H496 1.098 . S C493 N494 1.402 . S C493 O583 1.209 . D N494 C13 1.406 1_666 S N494 C581 1.401 . S N497 C88 1.407 1_676 S N497 C498 1.402 . S N497 C545 1.401 1_565 S C498 C499 1.473 . S C498 O547 1.208 1_565 D C499 C500 1.395 . A C499 C504 1.383 . A C500 C501 1.382 . A C500 C545 1.471 1_565 S C501 C502 1.382 . A C501 H517 1.098 . S C502 C503 1.394 . A C502 C505 1.472 . S C503 C504 1.383 . A C503 C546 1.473 1_565 S C504 H518 1.098 . S C505 N506 1.406 . S C505 O549 1.209 1_565 D N506 C213 1.416 1_676 S N506 C546 1.407 1_565 S N507 C47 1.407 1_666 S N507 C508 1.402 . S N507 C606 1.402 . S C508 C509 1.470 . S C508 O610 1.209 . D C509 C510 1.395 . A C509 C514 1.381 . A C510 C511 1.382 . A C510 C606 1.472 . S C511 C512 1.382 . A C511 H519 1.098 . S C512 C513 1.395 . A C512 C515 1.472 . S C513 C514 1.381 . A C513 C605 1.471 . S C514 H520 1.098 . S C515 N516 1.403 . S C515 O607 1.209 . D N516 C8 1.408 1_666 S N516 C605 1.402 . S C521 O524 1.208 . D C522 O525 1.209 . D C527 O530 1.208 . D C528 O531 1.209 . D C533 O535 1.208 . D C534 O537 1.209 . D C539 O541 1.209 . D C540 O543 1.209 . D C545 N497 1.401 1_545 S C545 C500 1.471 1_545 S C545 O548 1.209 . D C546 N506 1.407 1_545 S C546 C503 1.473 1_545 S C546 O550 1.208 . D O547 C498 1.208 1_545 D O549 C505 1.209 1_545 D C551 O553 1.209 . D C552 O556 1.209 . D C557 O560 1.209 . D C558 O561 1.208 . D C563 O567 1.208 . D C564 O566 1.209 . D C569 O572 1.209 . D C570 O573 1.209 . D C575 C420 1.473 1_565 S C575 N413 1.407 1_565 S C575 O577 1.208 . D C576 C417 1.471 1_565 S C576 N422 1.400 1_565 S C576 O580 1.209 . D O578 C414 1.209 1_565 D O579 C421 1.209 1_565 D C581 O584 1.209 . D C582 O585 1.209 . D C587 C474 1.471 1_455 S C587 N471 1.403 1_455 S C587 O589 1.209 . D C588 C477 1.472 1_455 S C588 N480 1.403 1_455 S C588 O592 1.209 . D O590 C472 1.209 1_455 D O591 C479 1.209 1_455 D C593 O595 1.209 . D C594 O598 1.208 . D C599 N338 1.402 1_556 S C599 C346 1.471 1_556 S C599 O602 1.209 . D C600 C349 1.472 1_556 S C600 N343 1.403 1_556 S C600 O603 1.208 . D O601 C337 1.208 1_556 D O604 C344 1.209 1_556 D C605 O608 1.209 . D C606 O609 1.209 . D C611 N341 1.403 1_556 S C611 C323 1.473 1_767 S C611 O614 1.208 . D C612 C320 1.471 1_767 S C612 N340 1.402 1_656 S C612 O615 1.209 . D O613 C342 1.209 1_556 D O616 C339 1.208 1_656 D # Attachment 'B1.cif' data_B1- _database_code_depnum_ccdc_archive 'CCDC 731604' _audit_creation_date 2009-05-01 _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 17.0609 _cell_length_b 3.7577 _cell_length_c 10.6476 _cell_angle_alpha 103.9470 _cell_angle_beta 132.9790 _cell_angle_gamma 95.5290 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 N1 N 0.18236 0.37612 0.22131 0.00000 Uiso 1.00 C2 C 0.29381 0.66708 0.37892 0.00000 Uiso 1.00 C3 C 0.14723 0.09348 0.06180 0.00000 Uiso 1.00 C4 C 0.89104 0.62421 0.40055 0.00000 Uiso 1.00 N5 N 0.85590 0.34157 0.24103 0.00000 Uiso 1.00 C6 C 0.74445 0.05061 0.08343 0.00000 Uiso 1.00 O7 O 0.31440 0.92236 0.50302 0.00000 Uiso 1.00 O8 O 0.04874 -0.14245 -0.07031 0.00000 Uiso 1.00 O9 O 0.98953 0.86015 0.53265 0.00000 Uiso 1.00 O10 O 0.72387 -0.20468 -0.04067 0.00000 Uiso 1.00 C11 C 0.43505 0.36302 0.22865 0.00000 Uiso 1.00 C12 C 0.54906 0.63355 0.38633 0.00000 Uiso 1.00 C13 C 0.63298 0.63322 0.38776 0.00000 Uiso 1.00 C14 C 0.60321 0.35468 0.23370 0.00000 Uiso 1.00 C15 C 0.48920 0.08414 0.07602 0.00000 Uiso 1.00 C16 C 0.40528 0.08447 0.07458 0.00000 Uiso 1.00 C17 C 0.46211 -0.18259 -0.07806 0.00000 Uiso 1.00 C18 C 0.54432 -0.18560 -0.07379 0.00000 Uiso 1.00 C19 C 0.65716 0.07376 0.08288 0.00000 Uiso 1.00 C20 C 0.68705 0.34832 0.23678 0.00000 Uiso 1.00 C21 C 0.79994 0.62032 0.39259 0.00000 Uiso 1.00 C22 C 0.82837 0.90004 0.54208 0.00000 Uiso 1.00 C23 C 0.74730 0.90912 0.54035 0.00000 Uiso 1.00 C24 C 0.35122 0.36937 0.22556 0.00000 Uiso 1.00 C25 C 0.23832 0.09737 0.06975 0.00000 Uiso 1.00 C26 C 0.20990 -0.18234 -0.07974 0.00000 Uiso 1.00 C27 C 0.29096 -0.19142 -0.07800 0.00000 Uiso 1.00 C28 C 0.38111 0.64393 0.37946 0.00000 Uiso 1.00 C29 C 0.49394 0.90330 0.53614 0.00000 Uiso 1.00 C30 C 0.57615 0.90029 0.54041 0.00000 Uiso 1.00 H31 H 0.36957 -0.39872 -0.20805 0.00000 Uiso 1.00 H32 H 0.51998 -0.40369 -0.20039 0.00000 Uiso 1.00 H33 H 0.91989 1.12628 0.66850 0.00000 Uiso 1.00 H34 H 0.77171 1.14282 0.66382 0.00000 Uiso 1.00 H35 H 0.11838 -0.40858 -0.20616 0.00000 Uiso 1.00 H36 H 0.26656 -0.42512 -0.20147 0.00000 Uiso 1.00 H37 H 0.51966 1.12318 0.66386 0.00000 Uiso 1.00 H38 H 0.66870 1.11641 0.67039 0.00000 Uiso 1.00 C39 C 0.90821 0.27067 0.17102 0.00000 Uiso 1.00 C40 C 1.03341 0.32353 0.28065 0.00000 Uiso 1.00 H41 H 0.88162 0.44479 0.08216 0.00000 Uiso 1.00 H42 H 0.86520 -0.05193 0.06828 0.00000 Uiso 1.00 H43 H 1.05012 0.09440 0.34099 0.00000 Uiso 1.00 H44 H 1.09432 0.61587 0.41191 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 N1 C2 1.411 . S N1 C3 1.411 . S N1 C40 3.008 1_455 S C2 O7 1.217 . D C2 C28 1.496 . S C3 O8 1.215 . D C3 C25 1.496 . S C4 N5 1.411 . S C4 O9 1.215 . D C4 C21 1.496 . S N5 C6 1.411 . S N5 C39 1.510 . S C6 O10 1.217 . D C6 C19 1.496 . S C11 C12 1.407 . A C11 C16 1.407 . A C11 C24 1.411 . A C12 C13 1.422 . S C12 C30 1.412 . A C13 C14 1.407 . A C13 C23 1.413 . A C14 C15 1.407 . A C14 C20 1.411 . A C15 C16 1.422 . S C15 C17 1.412 . A C16 C27 1.413 . A C17 C18 1.373 . A C17 H31 1.140 . S C18 C19 1.384 . A C18 H32 1.140 . S C19 C20 1.398 . A C20 C21 1.398 . A C21 C22 1.384 . A C22 C23 1.374 . A C22 H33 1.140 . S C23 H34 1.140 . S C24 C25 1.398 . A C24 C28 1.398 . A C25 C26 1.384 . A C26 C27 1.374 . A C26 H35 1.140 . S C27 H36 1.140 . S C28 C29 1.384 . A C29 C30 1.373 . A C29 H37 1.140 . S C30 H38 1.140 . S C39 C40 1.540 . S C39 H41 1.140 . S C39 H42 1.140 . S C40 N1 3.008 1_655 S C40 H43 1.140 . S C40 H44 1.140 . S # Attachment 'B2.cif' data_B2- _database_code_depnum_ccdc_archive 'CCDC 731605' _audit_creation_date 2009-05-01 _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 15.0342 _cell_length_b 4.4868 _cell_length_c 12.0636 _cell_angle_alpha 109.3768 _cell_angle_beta 145.2445 _cell_angle_gamma 85.4458 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 N1 N 0.17947 0.34825 0.29163 0.00000 Uiso 1.00 C2 C 0.30289 0.65441 0.42558 0.00000 Uiso 1.00 C3 C 0.11891 0.05286 0.13011 0.00000 Uiso 1.00 C4 C 0.90661 0.64420 0.33083 0.00000 Uiso 1.00 N5 N 0.84605 0.34882 0.16931 0.00000 Uiso 1.00 C6 C 0.72262 0.04266 0.03536 0.00000 Uiso 1.00 O7 O 0.33128 0.90052 0.54472 0.00000 Uiso 1.00 O8 O 0.00623 -0.19212 0.02131 0.00000 Uiso 1.00 O9 O 1.01929 0.88919 0.43963 0.00000 Uiso 1.00 O10 O 0.69424 -0.20346 -0.08378 0.00000 Uiso 1.00 C11 C 0.42524 0.35389 0.24064 0.00000 Uiso 1.00 C12 C 0.56382 0.63912 0.38673 0.00000 Uiso 1.00 C13 C 0.65411 0.62995 0.38002 0.00000 Uiso 1.00 C14 C 0.60027 0.34317 0.22030 0.00000 Uiso 1.00 C15 C 0.46170 0.05795 0.07421 0.00000 Uiso 1.00 C16 C 0.37141 0.06712 0.08092 0.00000 Uiso 1.00 C17 C 0.41895 -0.23380 -0.07329 0.00000 Uiso 1.00 C18 C 0.50468 -0.23521 -0.08190 0.00000 Uiso 1.00 C19 C 0.63522 0.05114 0.05326 0.00000 Uiso 1.00 C20 C 0.68488 0.34156 0.20661 0.00000 Uiso 1.00 C21 C 0.82061 0.62871 0.34924 0.00000 Uiso 1.00 C22 C 0.87645 0.90522 0.51049 0.00000 Uiso 1.00 C23 C 0.79717 0.90674 0.52843 0.00000 Uiso 1.00 C24 C 0.34064 0.35551 0.25433 0.00000 Uiso 1.00 C25 C 0.20491 0.06835 0.11170 0.00000 Uiso 1.00 C26 C 0.14907 -0.20815 -0.04955 0.00000 Uiso 1.00 C27 C 0.22835 -0.20968 -0.06749 0.00000 Uiso 1.00 C28 C 0.39030 0.64593 0.40768 0.00000 Uiso 1.00 C29 C 0.52084 0.93228 0.54284 0.00000 Uiso 1.00 C30 C 0.60656 0.93087 0.53423 0.00000 Uiso 1.00 H31 H 0.31637 -0.46974 -0.18619 0.00000 Uiso 1.00 H32 H 0.46540 -0.46894 -0.20046 0.00000 Uiso 1.00 H33 H 0.98553 1.12740 0.62695 0.00000 Uiso 1.00 H34 H 0.84649 1.13445 0.65861 0.00000 Uiso 1.00 H35 H 0.03999 -0.43033 -0.16601 0.00000 Uiso 1.00 H36 H 0.17902 -0.43739 -0.19767 0.00000 Uiso 1.00 H37 H 0.56011 1.16601 0.66140 0.00000 Uiso 1.00 H38 H 0.70914 1.16681 0.64713 0.00000 Uiso 1.00 C39 C 0.92683 0.36330 0.14399 0.00000 Uiso 1.00 C40 C 1.09868 0.33377 0.31695 0.00000 Uiso 1.00 H41 H 0.93581 0.60068 0.14103 0.00000 Uiso 1.00 H42 H 0.84274 0.16537 -0.02029 0.00000 Uiso 1.00 H43 H 1.08971 0.09639 0.31991 0.00000 Uiso 1.00 H44 H 1.18277 0.53169 0.48123 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 N1 C2 1.395 . S N1 C3 1.395 . S N1 C40 1.486 1_455 S C2 O7 1.217 . D C2 C28 1.493 . S C3 O8 1.219 . D C3 C25 1.491 . S C4 N5 1.395 . S C4 O9 1.219 . D C4 C21 1.491 . S N5 C6 1.395 . S N5 C39 1.486 . S C6 O10 1.217 . D C6 C19 1.493 . S C11 C12 1.406 . A C11 C16 1.408 . A C11 C24 1.410 . A C12 C13 1.421 . S C12 C30 1.415 . A C13 C14 1.408 . A C13 C23 1.412 . A C14 C15 1.406 . A C14 C20 1.410 . A C15 C16 1.421 . S C15 C17 1.415 . A C16 C27 1.412 . A C17 C18 1.375 . A C17 H31 1.098 . S C18 C19 1.383 . A C18 H32 1.100 . S C19 C20 1.401 . A C20 C21 1.401 . A C21 C22 1.381 . A C22 C23 1.375 . A C22 H33 1.096 . S C23 H34 1.096 . S C24 C25 1.401 . A C24 C28 1.401 . A C25 C26 1.381 . A C26 C27 1.375 . A C26 H35 1.096 . S C27 H36 1.096 . S C28 C29 1.383 . A C29 C30 1.375 . A C29 H37 1.100 . S C30 H38 1.098 . S C39 C40 1.522 . S C39 H41 1.100 . S C39 H42 1.099 . S C40 N1 1.486 1_655 S C40 H43 1.100 . S C40 H44 1.099 . S # Attachment 'B3.cif' data_B3- _database_code_depnum_ccdc_archive 'CCDC 731606' _audit_creation_date 2009-05-01 _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 29.4253 _cell_length_b 29.4247 _cell_length_c 3.7439 _cell_angle_alpha 93.6455 _cell_angle_beta 86.3507 _cell_angle_gamma 60.0157 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 N1 N -0.78819 -0.00489 0.00821 0.00000 Uiso 1.00 C2 C -0.81483 0.05145 0.03899 0.00000 Uiso 1.00 C3 C -0.86763 0.08169 -0.01668 0.00000 Uiso 1.00 C4 C -0.89593 0.13656 0.03853 0.00000 Uiso 1.00 C5 C -0.86674 0.16085 0.10881 0.00000 Uiso 1.00 C6 C -0.81288 0.13332 0.14124 0.00000 Uiso 1.00 C7 C -0.78914 0.07875 0.12765 0.00000 Uiso 1.00 N8 N -0.78287 0.15930 0.17875 0.00000 Uiso 1.00 N9 N -0.95209 0.16581 0.02752 0.00000 Uiso 1.00 H10 H -0.88866 0.06114 -0.09478 0.00000 Uiso 1.00 H11 H -0.88714 0.20413 0.13901 0.00000 Uiso 1.00 H12 H -0.74746 0.05603 0.17650 0.00000 Uiso 1.00 C13 C -0.31226 0.38633 0.09661 0.00000 Uiso 1.00 C14 C -0.28344 0.33231 -0.01857 0.00000 Uiso 1.00 C15 C -0.22839 0.30468 -0.02389 0.00000 Uiso 1.00 C16 C -0.20137 0.33259 0.01497 0.00000 Uiso 1.00 C17 C -0.23159 0.38793 0.10976 0.00000 Uiso 1.00 C18 C -0.28596 0.41370 0.15971 0.00000 Uiso 1.00 C19 C -0.20050 0.24910 -0.05764 0.00000 Uiso 1.00 C20 C -0.22828 0.22283 -0.14473 0.00000 Uiso 1.00 C21 C -0.28138 0.25090 -0.18546 0.00000 Uiso 1.00 C22 C -0.30935 0.30558 -0.12241 0.00000 Uiso 1.00 H23 H -0.21208 0.41090 0.15941 0.00000 Uiso 1.00 H24 H -0.30793 0.45639 0.24701 0.00000 Uiso 1.00 H25 H -0.20768 0.17954 -0.18808 0.00000 Uiso 1.00 H26 H -0.30119 0.22902 -0.26285 0.00000 Uiso 1.00 C27 C -0.14548 0.30429 -0.02532 0.00000 Uiso 1.00 C28 C -0.11853 0.24940 -0.00816 0.00000 Uiso 1.00 C29 C -0.06385 0.22209 0.00690 0.00000 Uiso 1.00 C30 C -0.03473 0.24655 -0.06993 0.00000 Uiso 1.00 C31 C -0.06075 0.29987 -0.11553 0.00000 Uiso 1.00 C32 C -0.11513 0.32882 -0.08433 0.00000 Uiso 1.00 C33 C -0.03862 0.17050 0.09890 0.00000 Uiso 1.00 C34 C -0.06654 0.14415 0.12936 0.00000 Uiso 1.00 C35 C -0.11898 0.16858 0.06945 0.00000 Uiso 1.00 C36 C -0.14634 0.22198 -0.00297 0.00000 Uiso 1.00 H37 H -0.03857 0.32006 -0.17314 0.00000 Uiso 1.00 H38 H -0.13446 0.37112 -0.11557 0.00000 Uiso 1.00 H39 H -0.04720 0.10322 0.19732 0.00000 Uiso 1.00 H40 H -0.13961 0.14627 0.09158 0.00000 Uiso 1.00 C41 C 0.02446 0.21506 -0.11547 0.00000 Uiso 1.00 C42 C 0.01792 0.14446 0.17497 0.00000 Uiso 1.00 C43 C -0.37124 0.41425 0.16484 0.00000 Uiso 1.00 C44 C -0.36688 0.33600 -0.17102 0.00000 Uiso 1.00 O45 O 0.05093 0.23020 -0.27199 0.00000 Uiso 1.00 O46 O 0.03713 0.10800 0.35798 0.00000 Uiso 1.00 O47 O -0.39716 0.45636 0.34950 0.00000 Uiso 1.00 O48 O -0.38830 0.31833 -0.35428 0.00000 Uiso 1.00 C49 C -0.64689 0.63438 -0.06989 0.00000 Uiso 1.00 C50 C -0.62242 0.66351 0.00691 0.00000 Uiso 1.00 C51 C -0.64974 0.71819 -0.00816 0.00000 Uiso 1.00 C52 C -0.70463 0.74514 -0.02529 0.00000 Uiso 1.00 C53 C -0.72915 0.71479 -0.08428 0.00000 Uiso 1.00 C54 C -0.70020 0.66041 -0.11547 0.00000 Uiso 1.00 C55 C -0.62231 0.74600 -0.00300 0.00000 Uiso 1.00 C56 C -0.56892 0.71864 0.06940 0.00000 Uiso 1.00 C57 C -0.54449 0.66620 0.12932 0.00000 Uiso 1.00 C58 C -0.57084 0.63828 0.09889 0.00000 Uiso 1.00 H59 H -0.77145 0.73412 -0.11549 0.00000 Uiso 1.00 H60 H -0.72039 0.63822 -0.17305 0.00000 Uiso 1.00 H61 H -0.54661 0.73928 0.09151 0.00000 Uiso 1.00 H62 H -0.50356 0.64687 0.19727 0.00000 Uiso 1.00 C63 C -0.73293 0.80103 0.01499 0.00000 Uiso 1.00 C64 C -0.70502 0.82805 -0.02390 0.00000 Uiso 1.00 C65 C -0.73265 0.88310 -0.01859 0.00000 Uiso 1.00 C66 C -0.78667 0.91193 0.09662 0.00000 Uiso 1.00 C67 C -0.81404 0.88562 0.15975 0.00000 Uiso 1.00 C68 C -0.78827 0.83125 0.10981 0.00000 Uiso 1.00 C69 C -0.70592 0.90902 -0.12246 0.00000 Uiso 1.00 C70 C -0.65124 0.88105 -0.18553 0.00000 Uiso 1.00 C71 C -0.62317 0.82795 -0.14480 0.00000 Uiso 1.00 C72 C -0.64944 0.80016 -0.05768 0.00000 Uiso 1.00 H73 H -0.85673 0.90759 0.24706 0.00000 Uiso 1.00 H74 H -0.81123 0.81174 0.15947 0.00000 Uiso 1.00 H75 H -0.62936 0.90086 -0.26294 0.00000 Uiso 1.00 H76 H -0.57988 0.80734 -0.18816 0.00000 Uiso 1.00 C77 C -0.81459 0.97091 0.16483 0.00000 Uiso 1.00 C78 C -0.73634 0.96654 -0.17107 0.00000 Uiso 1.00 C79 C -0.61539 0.57520 -0.11543 0.00000 Uiso 1.00 C80 C -0.54479 0.58174 0.17497 0.00000 Uiso 1.00 O81 O -0.85670 0.99682 0.34950 0.00000 Uiso 1.00 O82 O -0.71867 0.98797 -0.35434 0.00000 Uiso 1.00 O83 O -0.63053 0.54872 -0.27193 0.00000 Uiso 1.00 O84 O -0.50833 0.56253 0.35797 0.00000 Uiso 1.00 C85 C -0.56328 0.30118 0.02573 0.00000 Uiso 1.00 C86 C -0.61311 0.32353 0.21947 0.00000 Uiso 1.00 C87 C -0.63961 0.29480 0.23734 0.00000 Uiso 1.00 C88 C -0.61482 0.24239 0.07445 0.00000 Uiso 1.00 C89 C -0.56314 0.22019 -0.10214 0.00000 Uiso 1.00 C90 C -0.53856 0.24936 -0.12996 0.00000 Uiso 1.00 C91 C -0.69140 0.31895 0.41047 0.00000 Uiso 1.00 C92 C -0.71435 0.37130 0.57642 0.00000 Uiso 1.00 C93 C -0.68727 0.39816 0.56913 0.00000 Uiso 1.00 C94 C -0.63667 0.37474 0.39312 0.00000 Uiso 1.00 H95 H -0.54164 0.17973 -0.23697 0.00000 Uiso 1.00 H96 H -0.49907 0.23060 -0.28156 0.00000 Uiso 1.00 H97 H -0.75428 0.39226 0.71981 0.00000 Uiso 1.00 H98 H -0.70682 0.43857 0.70738 0.00000 Uiso 1.00 C99 C -0.64273 0.21448 0.07443 0.00000 Uiso 1.00 C100 C -0.69514 0.23927 0.23731 0.00000 Uiso 1.00 C101 C -0.72388 0.21278 0.21941 0.00000 Uiso 1.00 C102 C -0.70152 0.16295 0.02566 0.00000 Uiso 1.00 C103 C -0.64970 0.13823 -0.13002 0.00000 Uiso 1.00 C104 C -0.62053 0.16280 -0.10219 0.00000 Uiso 1.00 C105 C -0.77509 0.23633 0.39305 0.00000 Uiso 1.00 C106 C -0.79851 0.28694 0.56907 0.00000 Uiso 1.00 C107 C -0.77164 0.31402 0.57639 0.00000 Uiso 1.00 C108 C -0.71929 0.29106 0.41045 0.00000 Uiso 1.00 H109 H -0.63094 0.09874 -0.28164 0.00000 Uiso 1.00 H110 H -0.58007 0.14131 -0.23701 0.00000 Uiso 1.00 H111 H -0.83891 0.30649 0.70731 0.00000 Uiso 1.00 H112 H -0.79260 0.35394 0.71979 0.00000 Uiso 1.00 C113 C -0.73304 0.13625 -0.02896 0.00000 Uiso 1.00 C114 C -0.80519 0.20761 0.40225 0.00000 Uiso 1.00 C115 C -0.53658 0.33270 -0.02888 0.00000 Uiso 1.00 C116 C -0.60794 0.40484 0.40234 0.00000 Uiso 1.00 O117 O -0.71793 0.09797 -0.24862 0.00000 Uiso 1.00 O118 O -0.84607 0.22410 0.59656 0.00000 Uiso 1.00 O119 O -0.49830 0.31758 -0.24853 0.00000 Uiso 1.00 O120 O -0.62443 0.44572 0.59667 0.00000 Uiso 1.00 N121 N -0.55963 0.38252 0.17883 0.00000 Uiso 1.00 C122 C -0.53365 0.41253 0.14132 0.00000 Uiso 1.00 C123 C -0.56118 0.46639 0.10887 0.00000 Uiso 1.00 C124 C -0.53690 0.49558 0.03857 0.00000 Uiso 1.00 C125 C -0.48203 0.46729 -0.01665 0.00000 Uiso 1.00 C126 C -0.45178 0.41449 0.03903 0.00000 Uiso 1.00 C127 C -0.47908 0.38879 0.12772 0.00000 Uiso 1.00 N128 N -0.39545 0.38785 0.00825 0.00000 Uiso 1.00 N129 N -0.56614 0.55175 0.02755 0.00000 Uiso 1.00 H130 H -0.60446 0.48680 0.13909 0.00000 Uiso 1.00 H131 H -0.46148 0.48832 -0.09477 0.00000 Uiso 1.00 H132 H -0.45636 0.34711 0.17657 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 N1 C2 1.429 . S N1 C77 1.415 1_545 S N1 C78 1.414 1_545 S C2 C3 1.390 . A C2 C7 1.390 . A C3 C4 1.391 . A C3 H10 1.099 . S C4 C5 1.391 . A C4 N9 1.437 . S C5 C6 1.392 . A C5 H11 1.097 . S C6 C7 1.390 . A C6 N8 1.435 . S C7 H12 1.100 . S N8 C114 1.413 . S N8 C113 1.417 . S N9 C41 1.417 1_455 S N9 C42 1.419 1_455 S C13 C14 1.397 . A C13 C18 1.388 . A C13 C43 1.498 . S C14 C15 1.401 . A C14 C22 1.396 . A C15 C16 1.407 . A C15 C19 1.408 . A C16 C17 1.417 . A C16 C27 1.416 . S C17 C18 1.379 . A C17 H23 1.098 . S C18 H24 1.101 . S C19 C20 1.416 . A C19 C36 1.418 . S C20 C21 1.380 . A C20 H25 1.098 . S C21 C22 1.388 . A C21 H26 1.101 . S C22 C44 1.498 . S C27 C28 1.408 . A C27 C32 1.416 . A C28 C29 1.401 . A C28 C36 1.408 . A C29 C30 1.395 . A C29 C33 1.395 . A C30 C31 1.388 . A C30 C41 1.500 . S C31 C32 1.379 . A C31 H37 1.101 . S C32 H38 1.098 . S C33 C34 1.388 . A C33 C42 1.500 . S C34 C35 1.380 . A C34 H39 1.101 . S C35 C36 1.417 . A C35 H40 1.098 . S C41 O45 1.213 . D C41 N9 1.417 1_655 S C42 O46 1.215 . D C42 N9 1.419 1_655 S C43 O47 1.214 . D C43 N128 1.415 . S C44 O48 1.215 . D C44 N128 1.414 . S C49 C50 1.395 . A C49 C54 1.388 . A C49 C79 1.500 . S C50 C51 1.401 . A C50 C58 1.395 . A C51 C52 1.408 . A C51 C55 1.408 . A C52 C53 1.416 . A C52 C63 1.416 . S C53 C54 1.379 . A C53 H59 1.098 . S C54 H60 1.101 . S C55 C56 1.417 . A C55 C72 1.418 . S C56 C57 1.380 . A C56 H61 1.098 . S C57 C58 1.388 . A C57 H62 1.101 . S C58 C80 1.500 . S C63 C64 1.407 . A C63 C68 1.417 . A C64 C65 1.401 . A C64 C72 1.408 . A C65 C66 1.397 . A C65 C69 1.396 . A C66 C67 1.388 . A C66 C77 1.498 . S C67 C68 1.379 . A C67 H73 1.101 . S C68 H74 1.098 . S C69 C70 1.388 . A C69 C78 1.498 . S C70 C71 1.380 . A C70 H75 1.101 . S C71 C72 1.416 . A C71 H76 1.098 . S C77 O81 1.214 . D C77 N1 1.415 1_565 S C78 O82 1.215 . D C78 N1 1.414 1_565 S C79 O83 1.213 . D C79 N129 1.417 . S C80 O84 1.215 . D C80 N129 1.419 . S C85 C86 1.396 . A C85 C90 1.385 . A C85 C115 1.500 . S C86 C87 1.409 . A C86 C94 1.396 . A C87 C88 1.408 . A C87 C91 1.407 . A C88 C89 1.414 . A C88 C99 1.423 . S C89 C90 1.376 . A C89 H95 1.097 . S C90 H96 1.101 . S C91 C92 1.414 . A C91 C108 1.421 . S C92 C93 1.375 . A C92 H97 1.096 . S C93 C94 1.385 . A C93 H98 1.101 . S C94 C116 1.499 . S C99 C100 1.408 . A C99 C104 1.414 . A C100 C101 1.409 . A C100 C108 1.407 . A C101 C102 1.396 . A C101 C105 1.396 . A C102 C103 1.385 . A C102 C113 1.500 . S C103 C104 1.376 . A C103 H109 1.101 . S C104 H110 1.097 . S C105 C106 1.385 . A C105 C114 1.499 . S C106 C107 1.375 . A C106 H111 1.101 . S C107 C108 1.414 . A C107 H112 1.096 . S C113 O117 1.216 . D C114 O118 1.213 . D C115 O119 1.216 . D C115 N121 1.417 . S C116 O120 1.213 . D C116 N121 1.413 . S N121 C122 1.435 . S C122 C123 1.392 . A C122 C127 1.390 . A C123 C124 1.391 . A C123 H130 1.097 . S C124 C125 1.391 . A C124 N129 1.437 . S C125 C126 1.390 . A C125 H131 1.099 . S C126 C127 1.390 . A C126 N128 1.429 . S C127 H132 1.100 . S # Attachment 'B4.cif' data_B4- _database_code_depnum_ccdc_archive 'CCDC 731607' _audit_creation_date 2009-05-01 _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 30.1989 _cell_length_b 25.0099 _cell_length_c 4.4887 _cell_angle_alpha 90.8549 _cell_angle_beta 109.0271 _cell_angle_gamma 90.6172 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 -1.98230 0.54413 0.19787 0.00000 Uiso 1.00 C2 C -1.95704 0.49985 0.17643 0.00000 Uiso 1.00 C3 C -1.97473 0.44853 0.10433 0.00000 Uiso 1.00 C4 C -2.02368 0.44110 0.04527 0.00000 Uiso 1.00 C5 C -2.05096 0.48414 0.09490 0.00000 Uiso 1.00 C6 C -2.03037 0.53611 0.15825 0.00000 Uiso 1.00 C7 C -2.04705 0.39168 -0.06573 0.00000 Uiso 1.00 C8 C -2.09235 0.38316 -0.07833 0.00000 Uiso 1.00 C9 C -2.11900 0.42456 -0.00538 0.00000 Uiso 1.00 C10 C -2.09799 0.47619 0.06613 0.00000 Uiso 1.00 C11 C -2.12661 0.52041 0.07762 0.00000 Uiso 1.00 C12 C -2.10573 0.57216 0.12296 0.00000 Uiso 1.00 C13 C -2.05917 0.57948 0.17398 0.00000 Uiso 1.00 C14 C -2.16657 0.41654 -0.02711 0.00000 Uiso 1.00 C15 C -2.19133 0.46054 0.00901 0.00000 Uiso 1.00 C16 C -2.17485 0.51230 0.03862 0.00000 Uiso 1.00 H17 H -2.10783 0.34308 -0.14714 0.00000 Uiso 1.00 H18 H -2.04491 0.62043 0.22119 0.00000 Uiso 1.00 N19 N -2.19198 0.36707 -0.10936 0.00000 Uiso 1.00 N20 N -1.95851 0.59494 0.26184 0.00000 Uiso 1.00 N21 N -2.20780 0.55431 0.00986 0.00000 Uiso 1.00 N22 N -1.94304 0.40662 0.08710 0.00000 Uiso 1.00 H23 H -1.91930 0.50647 0.22232 0.00000 Uiso 1.00 H24 H -2.02841 0.35806 -0.12814 0.00000 Uiso 1.00 H25 H -2.12611 0.60815 0.12281 0.00000 Uiso 1.00 H26 H -2.22840 0.45450 -0.01202 0.00000 Uiso 1.00 C27 C -1.93361 0.67780 0.06013 0.00000 Uiso 1.00 C28 C -1.88923 0.67456 0.28672 0.00000 Uiso 1.00 C29 C -1.85303 0.71009 0.28139 0.00000 Uiso 1.00 C30 C -1.86201 0.75199 0.06478 0.00000 Uiso 1.00 C31 C -1.90834 0.75651 -0.14523 0.00000 Uiso 1.00 C32 C -1.94277 0.71941 -0.15120 0.00000 Uiso 1.00 C33 C -1.80665 0.69925 0.46584 0.00000 Uiso 1.00 C34 C -1.79892 0.65918 0.69494 0.00000 Uiso 1.00 C35 C -1.83519 0.62740 0.71537 0.00000 Uiso 1.00 C36 C -1.88014 0.63423 0.50953 0.00000 Uiso 1.00 H37 H -1.91714 0.78715 -0.32716 0.00000 Uiso 1.00 H38 H -1.97750 0.72328 -0.33082 0.00000 Uiso 1.00 H39 H -1.76360 0.65083 0.85417 0.00000 Uiso 1.00 H40 H -1.82748 0.59621 0.89473 0.00000 Uiso 1.00 C41 C -1.82393 0.78305 0.03391 0.00000 Uiso 1.00 C42 C -1.77766 0.76611 0.18033 0.00000 Uiso 1.00 C43 C -1.74103 0.78720 0.08603 0.00000 Uiso 1.00 C44 C -1.74882 0.82975 -0.12241 0.00000 Uiso 1.00 C45 C -1.79372 0.84947 -0.24606 0.00000 Uiso 1.00 C46 C -1.83050 0.82693 -0.17044 0.00000 Uiso 1.00 C47 C -1.69753 0.76250 0.18007 0.00000 Uiso 1.00 C48 C -1.68950 0.71914 0.37765 0.00000 Uiso 1.00 C49 C -1.72407 0.70037 0.48731 0.00000 Uiso 1.00 C50 C -1.76908 0.72329 0.39029 0.00000 Uiso 1.00 H51 H -1.80104 0.88294 -0.41088 0.00000 Uiso 1.00 H52 H -1.86559 0.84274 -0.28654 0.00000 Uiso 1.00 H53 H -1.65531 0.69940 0.45435 0.00000 Uiso 1.00 H54 H -1.71611 0.66538 0.63935 0.00000 Uiso 1.00 C55 C -1.70948 0.85323 -0.21854 0.00000 Uiso 1.00 C56 C -1.65972 0.78010 0.05533 0.00000 Uiso 1.00 C57 C -1.97034 0.63501 0.03095 0.00000 Uiso 1.00 C58 C -1.91822 0.59747 0.52961 0.00000 Uiso 1.00 O59 O -1.71450 0.88827 -0.41087 0.00000 Uiso 1.00 O60 O -1.62760 0.75105 0.05814 0.00000 Uiso 1.00 O61 O -2.00723 0.63311 -0.18447 0.00000 Uiso 1.00 O62 O -1.91447 0.56952 0.75548 0.00000 Uiso 1.00 C63 C -1.87012 0.38429 -0.02346 0.00000 Uiso 1.00 C64 C -1.86825 0.33451 0.11479 0.00000 Uiso 1.00 C65 C -1.83146 0.29975 0.12375 0.00000 Uiso 1.00 C66 C -1.79467 0.31725 0.01901 0.00000 Uiso 1.00 C67 C -1.79674 0.36920 -0.10431 0.00000 Uiso 1.00 C68 C -1.83423 0.40142 -0.12971 0.00000 Uiso 1.00 C69 C -1.83310 0.24649 0.21718 0.00000 Uiso 1.00 C70 C -1.86920 0.23222 0.33933 0.00000 Uiso 1.00 C71 C -1.90316 0.26801 0.35026 0.00000 Uiso 1.00 C72 C -1.90347 0.31934 0.23688 0.00000 Uiso 1.00 H73 H -1.77023 0.38445 -0.20145 0.00000 Uiso 1.00 H74 H -1.83505 0.44078 -0.23784 0.00000 Uiso 1.00 H75 H -1.87142 0.19183 0.42663 0.00000 Uiso 1.00 H76 H -1.93011 0.25462 0.45015 0.00000 Uiso 1.00 C77 C -1.75933 0.28117 0.00676 0.00000 Uiso 1.00 C78 C -1.76430 0.22660 0.06261 0.00000 Uiso 1.00 C79 C -1.73528 0.18936 -0.01718 0.00000 Uiso 1.00 C80 C -1.70036 0.20675 -0.13718 0.00000 Uiso 1.00 C81 C -1.69373 0.26064 -0.17492 0.00000 Uiso 1.00 C82 C -1.72194 0.29741 -0.09801 0.00000 Uiso 1.00 C83 C -1.74271 0.13434 0.00246 0.00000 Uiso 1.00 C84 C -1.77862 0.11668 0.10631 0.00000 Uiso 1.00 C85 C -1.80676 0.15288 0.19155 0.00000 Uiso 1.00 C86 C -1.80100 0.20882 0.16735 0.00000 Uiso 1.00 H87 H -1.66637 0.27489 -0.26840 0.00000 Uiso 1.00 H88 H -1.71579 0.33949 -0.14001 0.00000 Uiso 1.00 H89 H -1.78515 0.07364 0.12499 0.00000 Uiso 1.00 H90 H -1.83519 0.13661 0.26744 0.00000 Uiso 1.00 C91 C -1.67084 0.16690 -0.23249 0.00000 Uiso 1.00 C92 C -1.71262 0.09558 -0.10291 0.00000 Uiso 1.00 C93 C -1.91106 0.41985 -0.07051 0.00000 Uiso 1.00 C94 C -1.94057 0.35833 0.25436 0.00000 Uiso 1.00 O95 O -1.65083 0.17553 -0.42290 0.00000 Uiso 1.00 O96 O -1.72567 0.05126 -0.21248 0.00000 Uiso 1.00 O97 O -1.91617 0.45911 -0.23286 0.00000 Uiso 1.00 O98 O -1.96628 0.35020 0.40877 0.00000 Uiso 1.00 C99 C -0.62630 2.08754 -0.03278 0.00000 Uiso 1.00 C100 C -0.58517 2.11479 -0.01316 0.00000 Uiso 1.00 C101 C -0.54494 2.09142 -0.02834 0.00000 Uiso 1.00 C102 C -0.54593 2.03512 -0.06984 0.00000 Uiso 1.00 C103 C -0.58383 2.00476 -0.03676 0.00000 Uiso 1.00 C104 C -0.62156 2.03151 0.01906 0.00000 Uiso 1.00 C105 C -0.51034 2.00784 -0.15026 0.00000 Uiso 1.00 C106 C -0.50998 1.95338 -0.16481 0.00000 Uiso 1.00 C107 C -0.54537 1.92243 -0.10141 0.00000 Uiso 1.00 C108 C -0.58307 1.94916 -0.04660 0.00000 Uiso 1.00 C109 C -0.61928 1.91858 0.00681 0.00000 Uiso 1.00 C110 C -0.64861 1.94585 0.14799 0.00000 Uiso 1.00 C111 C -0.64915 2.00057 0.15899 0.00000 Uiso 1.00 C112 C -0.54540 1.86588 -0.11224 0.00000 Uiso 1.00 C113 C -0.58672 1.83956 -0.13283 0.00000 Uiso 1.00 C114 C -0.62414 1.86282 -0.07204 0.00000 Uiso 1.00 H115 H -0.48149 1.93411 -0.22625 0.00000 Uiso 1.00 H116 H -0.67392 2.01924 0.26040 0.00000 Uiso 1.00 N117 N -0.50499 1.83644 -0.11284 0.00000 Uiso 1.00 N118 N -0.66878 2.11765 -0.08319 0.00000 Uiso 1.00 N119 N -0.66459 1.83201 -0.06804 0.00000 Uiso 1.00 N120 N -0.50525 2.12348 -0.02585 0.00000 Uiso 1.00 H121 H -0.58452 2.15872 0.00298 0.00000 Uiso 1.00 H122 H -0.48156 2.02975 -0.19542 0.00000 Uiso 1.00 H123 H -0.67403 1.92405 0.23053 0.00000 Uiso 1.00 H124 H -0.58786 1.79642 -0.18160 0.00000 Uiso 1.00 C125 C -0.46967 2.19446 -0.25494 0.00000 Uiso 1.00 C126 C -0.42480 2.18018 -0.06607 0.00000 Uiso 1.00 C127 C -0.38515 2.20703 -0.09491 0.00000 Uiso 1.00 C128 C -0.39091 2.24916 -0.30795 0.00000 Uiso 1.00 C129 C -0.43696 2.26378 -0.48520 0.00000 Uiso 1.00 C130 C -0.47529 2.23655 -0.46032 0.00000 Uiso 1.00 C131 C -0.33980 2.19243 0.09216 0.00000 Uiso 1.00 C132 C -0.33594 2.14993 0.30312 0.00000 Uiso 1.00 C133 C -0.37495 2.12471 0.33374 0.00000 Uiso 1.00 C134 C -0.41957 2.13954 0.15270 0.00000 Uiso 1.00 H135 H -0.44384 2.29675 -0.65177 0.00000 Uiso 1.00 H136 H -0.51033 2.24900 -0.60842 0.00000 Uiso 1.00 H137 H -0.30172 2.13658 0.45657 0.00000 Uiso 1.00 H138 H -0.36970 2.09274 0.50735 0.00000 Uiso 1.00 C139 C -0.35108 2.27626 -0.33802 0.00000 Uiso 1.00 C140 C -0.30595 2.26400 -0.13705 0.00000 Uiso 1.00 C141 C -0.26717 2.29564 -0.13942 0.00000 Uiso 1.00 C142 C -0.27307 2.33605 -0.35973 0.00000 Uiso 1.00 C143 C -0.31707 2.34607 -0.56990 0.00000 Uiso 1.00 C144 C -0.35540 2.31697 -0.56059 0.00000 Uiso 1.00 C145 C -0.22281 2.28737 0.07980 0.00000 Uiso 1.00 C146 C -0.21680 2.24529 0.28589 0.00000 Uiso 1.00 C147 C -0.25411 2.21273 0.28194 0.00000 Uiso 1.00 C148 C -0.29999 2.22184 0.07602 0.00000 Uiso 1.00 H149 H -0.32230 2.37751 -0.74663 0.00000 Uiso 1.00 H150 H -0.38929 2.32725 -0.73172 0.00000 Uiso 1.00 H151 H -0.18225 2.23733 0.45918 0.00000 Uiso 1.00 H152 H -0.24705 2.18100 0.45684 0.00000 Uiso 1.00 C153 C -0.23257 2.36931 -0.37381 0.00000 Uiso 1.00 C154 C -0.18219 2.32460 0.10349 0.00000 Uiso 1.00 C155 C -0.51246 2.16472 -0.24630 0.00000 Uiso 1.00 C156 C -0.46138 2.11224 0.19837 0.00000 Uiso 1.00 O157 O -0.23436 2.39887 -0.58994 0.00000 Uiso 1.00 O158 O -0.14374 2.32055 0.29960 0.00000 Uiso 1.00 O159 O -0.55150 2.17471 -0.42052 0.00000 Uiso 1.00 O160 O -0.45897 2.08211 0.41307 0.00000 Uiso 1.00 C161 C -0.42178 1.81166 0.12403 0.00000 Uiso 1.00 C162 C -0.42767 1.77038 -0.09979 0.00000 Uiso 1.00 C163 C -0.39002 1.73729 -0.09568 0.00000 Uiso 1.00 C164 C -0.34554 1.74652 0.12950 0.00000 Uiso 1.00 C165 C -0.34043 1.78994 0.34447 0.00000 Uiso 1.00 C166 C -0.37783 1.82113 0.34290 0.00000 Uiso 1.00 C167 C -0.39720 1.69419 -0.31260 0.00000 Uiso 1.00 C168 C -0.44251 1.68569 -0.53245 0.00000 Uiso 1.00 C169 C -0.47864 1.71898 -0.53933 0.00000 Uiso 1.00 C170 C -0.47148 1.76146 -0.32663 0.00000 Uiso 1.00 H171 H -0.30681 1.79919 0.52742 0.00000 Uiso 1.00 H172 H -0.37188 1.85337 0.52202 0.00000 Uiso 1.00 H173 H -0.45055 1.65277 -0.70691 0.00000 Uiso 1.00 H174 H -0.51317 1.71101 -0.71757 0.00000 Uiso 1.00 C175 C -0.30831 1.71104 0.14487 0.00000 Uiso 1.00 C176 C -0.31577 1.66760 -0.07009 0.00000 Uiso 1.00 C177 C -0.27990 1.63066 -0.04526 0.00000 Uiso 1.00 C178 C -0.23754 1.63521 0.20209 0.00000 Uiso 1.00 C179 C -0.22992 1.67831 0.41140 0.00000 Uiso 1.00 C180 C -0.26403 1.71584 0.38210 0.00000 Uiso 1.00 C181 C -0.28665 1.58900 -0.26695 0.00000 Uiso 1.00 C182 C -0.32932 1.58277 -0.50462 0.00000 Uiso 1.00 C183 C -0.36518 1.61725 -0.52397 0.00000 Uiso 1.00 C184 C -0.35965 1.66001 -0.30453 0.00000 Uiso 1.00 H185 H -0.19664 1.68324 0.60664 0.00000 Uiso 1.00 H186 H -0.25599 1.74833 0.55963 0.00000 Uiso 1.00 H187 H -0.33542 1.55044 -0.68328 0.00000 Uiso 1.00 H188 H -0.39798 1.60996 -0.71806 0.00000 Uiso 1.00 C189 C -0.20061 1.59336 0.25180 0.00000 Uiso 1.00 C190 C -0.24840 1.55106 -0.25945 0.00000 Uiso 1.00 C191 C -0.46244 1.84478 0.13726 0.00000 Uiso 1.00 C192 C -0.51153 1.79731 -0.35051 0.00000 Uiso 1.00 O193 O -0.16661 1.59225 0.48811 0.00000 Uiso 1.00 O194 O -0.25172 1.51885 -0.47219 0.00000 Uiso 1.00 O195 O -0.46023 1.87620 0.35128 0.00000 Uiso 1.00 O196 O -0.54852 1.79345 -0.56248 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 1.371 . A C1 C6 1.415 . A C1 N20 1.431 . S C2 C3 1.378 . A C2 H23 1.100 . S C3 C4 1.424 . A C3 N22 1.445 . S C4 C5 1.421 . A C4 C7 1.417 . A C5 C6 1.419 . A C5 C10 1.395 . A C6 C13 1.413 . A C7 C8 1.365 . A C7 H24 1.099 . S C8 C9 1.417 . A C8 H17 1.098 . S C9 C10 1.418 . A C9 C14 1.420 . A C10 C11 1.422 . A C11 C12 1.416 . A C11 C16 1.421 . A C12 C13 1.359 . A C12 H25 1.096 . S C13 H18 1.097 . S C14 C15 1.374 . A C14 N19 1.427 . S C15 C16 1.371 . A C15 H26 1.101 . S C16 N21 1.433 . S N19 C153 1.403 1_335 S N19 C154 1.408 1_335 S N20 C58 1.404 . S N20 C57 1.415 . S N21 C189 1.411 1_345 S N21 C190 1.414 1_345 S N22 C93 1.410 . S N22 C94 1.421 . S C27 C28 1.398 . A C27 C32 1.387 . A C27 C57 1.506 . S C28 C29 1.408 . A C28 C36 1.396 . A C29 C30 1.408 . A C29 C33 1.407 . A C30 C31 1.416 . A C30 C41 1.426 . S C31 C32 1.380 . A C31 H37 1.098 . S C32 H38 1.101 . S C33 C34 1.413 . A C33 C50 1.416 . S C34 C35 1.374 . A C34 H39 1.097 . S C35 C36 1.385 . A C35 H40 1.101 . S C36 C58 1.491 . S C41 C42 1.409 . A C41 C46 1.414 . A C42 C43 1.407 . A C42 C50 1.407 . A C43 C44 1.398 . A C43 C47 1.396 . A C44 C45 1.386 . A C44 C55 1.506 . S C45 C46 1.380 . A C45 H51 1.101 . S C46 H52 1.098 . S C47 C48 1.384 . A C47 C56 1.491 . S C48 C49 1.373 . A C48 H53 1.101 . S C49 C50 1.416 . A C49 H54 1.098 . S C55 O59 1.215 . D C55 N119 1.416 1_445 S C56 O60 1.215 . D C56 N119 1.409 1_445 S C57 O61 1.214 . D C58 O62 1.216 . D C63 C64 1.393 . A C63 C68 1.385 . A C63 C93 1.491 . S C64 C65 1.409 . A C64 C72 1.397 . A C65 C66 1.408 . A C65 C69 1.408 . A C66 C67 1.414 . A C66 C77 1.419 . S C67 C68 1.372 . A C67 H73 1.097 . S C68 H74 1.101 . S C69 C70 1.415 . A C69 C86 1.426 . S C70 C71 1.381 . A C70 H75 1.098 . S C71 C72 1.387 . A C71 H76 1.101 . S C72 C94 1.513 . S C77 C78 1.407 . A C77 C82 1.415 . A C78 C79 1.406 . A C78 C86 1.408 . A C79 C80 1.400 . A C79 C83 1.400 . A C80 C81 1.381 . A C80 C91 1.492 . S C81 C82 1.375 . A C81 H87 1.100 . S C82 H88 1.096 . S C83 C84 1.383 . A C83 C92 1.508 . S C84 C85 1.381 . A C84 H89 1.102 . S C85 C86 1.418 . A C85 H90 1.098 . S C91 O95 1.217 . D C91 N118 1.403 1_435 S C92 O96 1.214 . D C92 N118 1.404 1_435 S C93 O97 1.213 . D C94 O98 1.215 . D C99 C100 1.387 . A C99 C104 1.425 . A C99 N118 1.449 . S C100 C101 1.375 . A C100 H121 1.100 . S C101 C102 1.416 . A C101 N120 1.432 . S C102 C103 1.416 . A C102 C105 1.418 . A C103 C104 1.416 . A C103 C108 1.391 . A C104 C111 1.424 . A C105 C106 1.363 . A C105 H122 1.098 . S C106 C107 1.418 . A C106 H115 1.099 . S C107 C108 1.413 . A C107 C112 1.414 . A C108 C109 1.413 . A C109 C110 1.420 . A C109 C114 1.428 . A C110 C111 1.369 . A C110 H123 1.098 . S C111 H116 1.099 . S C112 C113 1.380 . A C112 N117 1.433 . S C113 C114 1.379 . A C113 H124 1.096 . S C114 N119 1.443 . S N117 C191 1.415 . S N117 C192 1.401 . S N118 C91 1.403 1_675 S N118 C92 1.404 1_675 S N119 C55 1.416 1_665 S N119 C56 1.409 1_665 S N120 C155 1.409 . S N120 C156 1.412 . S C125 C126 1.397 . A C125 C130 1.385 . A C125 C155 1.496 . 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Uiso 1.00 H821 H 0.22309 0.41658 -0.30453 0.00000 Uiso 1.00 H822 H 0.19975 0.44266 -0.33350 0.00000 Uiso 1.00 H823 H 0.10933 0.55265 -0.28572 0.00000 Uiso 1.00 H824 H 0.13372 0.52734 -0.25678 0.00000 Uiso 1.00 H825 H 0.14691 0.48277 -0.38401 0.00000 Uiso 1.00 H826 H 0.17305 0.45804 -0.35602 0.00000 Uiso 1.00 H827 H 0.23143 0.73007 -0.51693 0.00000 Uiso 1.00 H828 H 0.25821 0.75817 -0.54053 0.00000 Uiso 1.00 H829 H 0.15280 0.79151 -0.61153 0.00000 Uiso 1.00 H830 H 0.12466 0.76644 -0.58578 0.00000 Uiso 1.00 H831 H 0.18342 0.67186 -0.48449 0.00000 Uiso 1.00 H832 H 0.21103 0.70021 -0.50681 0.00000 Uiso 1.00 H833 H 0.07483 0.72721 -0.53199 0.00000 Uiso 1.00 H834 H 0.10182 0.75351 -0.55756 0.00000 Uiso 1.00 H835 H 0.64823 0.27030 -0.47904 0.00000 Uiso 1.00 H836 H 0.62120 0.24480 -0.45251 0.00000 Uiso 1.00 H837 H 0.60287 0.16685 -0.54962 0.00000 Uiso 1.00 H838 H 0.62494 0.19451 -0.57798 0.00000 Uiso 1.00 H839 H 0.70976 0.30506 -0.52506 0.00000 Uiso 1.00 H840 H 0.68048 0.28236 -0.49807 0.00000 Uiso 1.00 H841 H 0.65918 0.24931 -0.62835 0.00000 Uiso 1.00 H842 H 0.63356 0.22286 -0.60152 0.00000 Uiso 1.00 H843 H 0.72016 0.50988 -0.79418 0.00000 Uiso 1.00 H844 H 0.74573 0.48302 -0.76742 0.00000 Uiso 1.00 H845 H 0.64674 0.40090 -0.76773 0.00000 Uiso 1.00 H846 H 0.61873 0.42940 -0.78994 0.00000 Uiso 1.00 H847 H 0.67495 0.55191 -0.85058 0.00000 Uiso 1.00 H848 H 0.70201 0.52564 -0.82459 0.00000 Uiso 1.00 H849 H 0.56698 0.48709 -0.81854 0.00000 Uiso 1.00 H850 H 0.59411 0.45786 -0.79638 0.00000 Uiso 1.00 H851 H 0.41329 0.75998 -0.85139 0.00000 Uiso 1.00 H852 H 0.43437 0.73121 -0.87890 0.00000 Uiso 1.00 H853 H 0.47260 0.66408 -0.77719 0.00000 Uiso 1.00 H854 H 0.44655 0.68929 -0.74982 0.00000 Uiso 1.00 H855 H 0.38761 0.81592 -0.79804 0.00000 Uiso 1.00 H856 H 0.40857 0.78802 -0.82661 0.00000 Uiso 1.00 H857 H 0.38871 0.73015 -0.70546 0.00000 Uiso 1.00 H858 H 0.41498 0.70395 -0.73160 0.00000 Uiso 1.00 H859 H -0.08533 0.17273 -0.74964 0.00000 Uiso 1.00 H860 H -0.05935 0.14574 -0.77463 0.00000 Uiso 1.00 H861 H -0.04489 0.23285 -0.86456 0.00000 Uiso 1.00 H862 H -0.07174 0.26010 -0.84074 0.00000 Uiso 1.00 H863 H -0.12687 0.22496 -0.70289 0.00000 Uiso 1.00 H864 H -0.10028 0.19754 -0.72677 0.00000 Uiso 1.00 H865 H -0.12867 0.30473 -0.80105 0.00000 Uiso 1.00 H866 H -0.10086 0.27849 -0.82506 0.00000 Uiso 1.00 H867 H -0.12066 0.53639 -0.54715 0.00000 Uiso 1.00 H868 H -0.09159 0.56245 -0.52359 0.00000 Uiso 1.00 H869 H -0.01056 0.46754 -0.49906 0.00000 Uiso 1.00 H870 H -0.03704 0.44181 -0.52568 0.00000 Uiso 1.00 H871 H -0.17673 0.48519 -0.58013 0.00000 Uiso 1.00 H872 H -0.14852 0.51202 -0.55655 0.00000 Uiso 1.00 H873 H -0.08041 0.40050 -0.58293 0.00000 Uiso 1.00 H874 H -0.05315 0.42529 -0.55608 0.00000 Uiso 1.00 H875 H 0.87364 0.68080 -0.31945 0.00000 Uiso 1.00 H876 H 0.89993 0.65663 -0.34702 0.00000 Uiso 1.00 H877 H 1.00360 0.73166 -0.32907 0.00000 Uiso 1.00 H878 H 0.97830 0.75601 -0.30077 0.00000 Uiso 1.00 H879 H 0.82577 0.72843 -0.27319 0.00000 Uiso 1.00 H880 H 0.85114 0.70380 -0.30115 0.00000 Uiso 1.00 H881 H 0.93349 0.79492 -0.24403 0.00000 Uiso 1.00 H882 H 0.95942 0.77144 -0.27259 0.00000 Uiso 1.00 H883 H 0.46919 0.01458 -0.56917 0.00000 Uiso 1.00 H884 H 0.49834 0.03619 -0.53984 0.00000 Uiso 1.00 H885 H 0.49320 0.03184 -0.49384 0.00000 Uiso 1.00 H886 H 0.43363 -0.01474 -0.44024 0.00000 Uiso 1.00 H887 H 0.41121 -0.04180 -0.46901 0.00000 Uiso 1.00 H888 H 0.40740 -0.01728 -0.61757 0.00000 Uiso 1.00 H889 H 0.43564 0.00603 -0.58980 0.00000 Uiso 1.00 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 # Attachment 'C1.cif' data_C1- _database_code_depnum_ccdc_archive 'CCDC 731609' _audit_creation_date 2009-05-01 _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 21.5039 _cell_length_b 21.3703 _cell_length_c 4.9438 _cell_angle_alpha 97.4945 _cell_angle_beta 133.9561 _cell_angle_gamma 60.0349 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 -0.52167 0.59293 0.09806 0.00000 Uiso 1.00 C2 C -0.41287 0.48365 0.09570 0.00000 Uiso 1.00 O3 O -0.57821 0.63018 0.13598 0.00000 Uiso 1.00 O4 O -0.36877 0.41813 0.11439 0.00000 Uiso 1.00 C5 C -0.46619 0.60976 0.07739 0.00000 Uiso 1.00 C6 C -0.40144 0.54503 0.07907 0.00000 Uiso 1.00 C7 C -0.33897 0.54555 0.07273 0.00000 Uiso 1.00 C8 C -0.34183 0.61116 0.05725 0.00000 Uiso 1.00 C9 C -0.40570 0.67526 0.05661 0.00000 Uiso 1.00 C10 C -0.46761 0.67439 0.06955 0.00000 Uiso 1.00 C11 C -0.42119 0.75064 0.05366 0.00000 Uiso 1.00 C12 C -0.52418 0.74855 0.08498 0.00000 Uiso 1.00 O13 O -0.38337 0.77551 0.04121 0.00000 Uiso 1.00 O14 O -0.58095 0.77010 0.12186 0.00000 Uiso 1.00 C15 C -0.26238 0.48476 0.08329 0.00000 Uiso 1.00 C16 C -0.26951 0.59666 0.04448 0.00000 Uiso 1.00 O17 O -0.23725 0.41983 0.09212 0.00000 Uiso 1.00 O18 O -0.25524 0.63962 -0.00731 0.00000 Uiso 1.00 C19 C -0.62997 0.92230 -0.12762 0.00000 Uiso 1.00 C20 C -0.52448 0.86446 0.10366 0.00000 Uiso 1.00 C21 C -0.45168 0.88260 0.37165 0.00000 Uiso 1.00 C22 C -0.48267 0.95475 0.40772 0.00000 Uiso 1.00 C23 C -0.58816 1.01258 0.17645 0.00000 Uiso 1.00 C24 C -0.66096 0.99445 -0.09155 0.00000 Uiso 1.00 N25 N -0.49272 0.79078 0.07195 0.00000 Uiso 1.00 H26 H -0.69159 0.91211 -0.34594 0.00000 Uiso 1.00 H27 H -0.36712 0.83939 0.56635 0.00000 Uiso 1.00 H28 H -0.42105 0.96493 0.62603 0.00000 Uiso 1.00 H29 H -0.74552 1.03765 -0.28625 0.00000 Uiso 1.00 C30 C -0.45307 0.40010 0.34852 0.00000 Uiso 1.00 C31 C -0.52174 0.47784 0.11719 0.00000 Uiso 1.00 C32 C -0.62611 0.51503 -0.09206 0.00000 Uiso 1.00 C33 C -0.65956 0.47694 -0.06837 0.00000 Uiso 1.00 C34 C -0.59090 0.39921 0.16296 0.00000 Uiso 1.00 C35 C -0.48652 0.36201 0.37221 0.00000 Uiso 1.00 N36 N -0.48764 0.51723 0.09751 0.00000 Uiso 1.00 H37 H -0.36895 0.36669 0.52987 0.00000 Uiso 1.00 H38 H -0.68590 0.57592 -0.28702 0.00000 Uiso 1.00 H39 H -0.74369 0.51036 -0.24972 0.00000 Uiso 1.00 H40 H -0.42673 0.30112 0.56717 0.00000 Uiso 1.00 C41 C -0.07079 0.49966 0.27053 0.00000 Uiso 1.00 C42 C -0.13948 0.47868 0.10831 0.00000 Uiso 1.00 C43 C -0.12173 0.41585 -0.01978 0.00000 Uiso 1.00 C44 C -0.04185 0.37738 0.00960 0.00000 Uiso 1.00 C45 C 0.02684 0.39836 0.17182 0.00000 Uiso 1.00 C46 C 0.00909 0.46119 0.29991 0.00000 Uiso 1.00 N47 N -0.22127 0.51866 0.07876 0.00000 Uiso 1.00 H48 H -0.07581 0.54732 0.38884 0.00000 Uiso 1.00 H49 H -0.17082 0.39395 -0.15587 0.00000 Uiso 1.00 H50 H -0.03683 0.32972 -0.10871 0.00000 Uiso 1.00 H51 H 0.05818 0.48309 0.43600 0.00000 Uiso 1.00 C52 C -0.84312 1.28037 0.23566 0.00000 Uiso 1.00 C53 C -0.85026 1.39228 0.19685 0.00000 Uiso 1.00 O54 O -0.85740 1.23742 0.28746 0.00000 Uiso 1.00 O55 O -0.87539 1.45721 0.18801 0.00000 Uiso 1.00 C56 C -0.77081 1.26588 0.22289 0.00000 Uiso 1.00 C57 C -0.77366 1.33149 0.20741 0.00000 Uiso 1.00 C58 C -0.71120 1.33202 0.20107 0.00000 Uiso 1.00 C59 C -0.64644 1.26728 0.20275 0.00000 Uiso 1.00 C60 C -0.64502 1.20265 0.21059 0.00000 Uiso 1.00 C61 C -0.70694 1.20178 0.22352 0.00000 Uiso 1.00 C62 C -0.58846 1.12849 0.19515 0.00000 Uiso 1.00 C63 C -0.69144 1.12640 0.22647 0.00000 Uiso 1.00 O64 O -0.53169 1.10694 0.15826 0.00000 Uiso 1.00 O65 O -0.72927 1.10153 0.23892 0.00000 Uiso 1.00 C66 C -0.69976 1.39339 0.18445 0.00000 Uiso 1.00 C67 C -0.59097 1.28411 0.18209 0.00000 Uiso 1.00 O68 O -0.74387 1.45892 0.16576 0.00000 Uiso 1.00 O69 O -0.53442 1.24686 0.14417 0.00000 Uiso 1.00 N70 N -0.61992 1.08626 0.20818 0.00000 Uiso 1.00 N71 N -0.89137 1.35838 0.20137 0.00000 Uiso 1.00 N72 N -0.62500 1.35981 0.18264 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 O3 1.207 . D C1 C5 1.473 . S C1 N36 1.404 . S C2 O4 1.206 . D C2 C6 1.472 . S C2 N36 1.402 . S C5 C6 1.384 . A C5 C10 1.371 . A C6 C7 1.371 . A C7 C8 1.382 . A C7 C15 1.471 . S C8 C9 1.371 . A C8 C16 1.472 . S C9 C10 1.386 . A C9 C11 1.473 . S C10 C12 1.473 . S C11 O13 1.207 . D C11 N25 1.402 . S C12 O14 1.209 . D C12 N25 1.401 . S C15 O17 1.205 . D C15 N47 1.406 . S C16 O18 1.206 . D C16 N47 1.409 . S C19 C20 1.396 . A C19 C24 1.386 . A C19 H26 1.100 . S C20 C21 1.396 . A C20 N25 1.407 . S C21 C22 1.386 . A C21 H27 1.100 . S C22 C23 1.396 . A C22 H28 1.100 . S C23 C24 1.396 . A C23 N70 1.407 . S C24 H29 1.100 . S C30 C31 1.396 . A C30 C35 1.386 . A C30 H37 1.101 . S C31 C32 1.396 . A C31 N36 1.412 . S C32 C33 1.386 . A C32 H38 1.100 . S C33 C34 1.396 . A C33 H39 1.101 . S C34 C35 1.396 . A C34 N72 1.412 1_545 S C35 H40 1.100 . S C41 C42 1.396 . A C41 C46 1.386 . A C41 H48 1.102 . S C42 C43 1.397 . A C42 N47 1.421 . S C43 C44 1.386 . A C43 H49 1.101 . S C44 C45 1.396 . A C44 H50 1.102 . S C45 C46 1.397 . A C45 N71 1.421 1_645 S C46 H51 1.101 . S C52 O54 1.206 . D C52 C56 1.472 . S C52 N71 1.409 . S C53 O55 1.205 . D C53 C57 1.471 . S C53 N71 1.406 . S C56 C57 1.382 . A C56 C61 1.371 . A C57 C58 1.371 . A C58 C59 1.384 . A C58 C66 1.472 . S C59 C60 1.371 . A C59 C67 1.473 . S C60 C61 1.386 . A C60 C62 1.473 . S C61 C63 1.473 . S C62 O64 1.209 . D C62 N70 1.401 . S C63 O65 1.207 . D C63 N70 1.402 . S C66 O68 1.206 . D C66 N72 1.402 . S C67 O69 1.207 . D C67 N72 1.404 . S N71 C45 1.421 1_465 S N72 C34 1.412 1_565 S # Attachment 'C2.cif' data_C2- _database_code_depnum_ccdc_archive 'CCDC 731610' _audit_creation_date 2009-05-01 _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 17.7950 _cell_length_b 14.0367 _cell_length_c 5.2966 _cell_angle_alpha 77.3956 _cell_angle_beta 60.2616 _cell_angle_gamma 57.8124 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 N1 N -0.39636 0.54112 -0.36454 0.00000 Uiso 1.00 C2 C -0.41203 0.44568 -0.33292 0.00000 Uiso 1.00 C3 C -0.44518 0.43332 -0.53621 0.00000 Uiso 1.00 N4 N -0.51724 0.39330 -0.40400 0.00000 Uiso 1.00 H5 H -0.47155 0.45703 -0.10693 0.00000 Uiso 1.00 H6 H -0.34545 0.36608 -0.33667 0.00000 Uiso 1.00 H7 H -0.37899 0.37945 -0.73261 0.00000 Uiso 1.00 H8 H -0.48119 0.51684 -0.61670 0.00000 Uiso 1.00 C9 C -0.74969 0.41246 -0.20635 0.00000 Uiso 1.00 C10 C -0.79328 0.35552 0.00974 0.00000 Uiso 1.00 C11 C -0.74835 0.28378 0.17468 0.00000 Uiso 1.00 C12 C -0.65913 0.26877 0.13199 0.00000 Uiso 1.00 C13 C -0.61534 0.32408 -0.08226 0.00000 Uiso 1.00 C14 C -0.66084 0.39606 -0.25171 0.00000 Uiso 1.00 C15 C -0.59762 0.44180 -0.46447 0.00000 Uiso 1.00 C16 C -0.63129 0.19378 0.35007 0.00000 Uiso 1.00 C17 C -0.88602 0.38542 0.01400 0.00000 Uiso 1.00 N18 N -0.60201 -0.09461 0.47272 0.00000 Uiso 1.00 C19 C -0.69834 -0.01805 0.70707 0.00000 Uiso 1.00 C20 C -0.71475 0.09807 0.75456 0.00000 Uiso 1.00 N21 N -0.70580 0.16539 0.49779 0.00000 Uiso 1.00 H22 H -0.71261 -0.05790 0.91765 0.00000 Uiso 1.00 H23 H -0.75793 -0.00269 0.66116 0.00000 Uiso 1.00 H24 H -0.66271 0.08758 0.82743 0.00000 Uiso 1.00 H25 H -0.79131 0.14310 0.93455 0.00000 Uiso 1.00 N26 N 0.10648 0.46358 -0.19707 0.00000 Uiso 1.00 C27 C 0.02346 0.50647 -0.26663 0.00000 Uiso 1.00 C28 C -0.07873 0.59627 -0.04615 0.00000 Uiso 1.00 N29 N -0.17022 0.63376 -0.06688 0.00000 Uiso 1.00 H30 H 0.02043 0.43241 -0.28690 0.00000 Uiso 1.00 H31 H 0.04341 0.54102 -0.48427 0.00000 Uiso 1.00 H32 H -0.07377 0.67200 -0.05697 0.00000 Uiso 1.00 H33 H -0.08996 0.56846 0.17378 0.00000 Uiso 1.00 C34 C -0.18006 0.57051 -0.20391 0.00000 Uiso 1.00 C35 C -0.48125 0.63981 -0.19718 0.00000 Uiso 1.00 C36 C -0.50965 0.87541 0.44231 0.00000 Uiso 1.00 C37 C 0.47839 0.32166 -0.17612 0.00000 Uiso 1.00 C38 C 0.22035 0.21572 0.41113 0.00000 Uiso 1.00 C39 C 0.18760 0.48010 -0.35520 0.00000 Uiso 1.00 C40 C 0.69254 0.51807 -0.37904 0.00000 Uiso 1.00 C41 C 0.73947 0.72050 0.12777 0.00000 Uiso 1.00 C42 C 0.40107 0.84352 0.29298 0.00000 Uiso 1.00 O43 O 0.20069 0.52922 -0.57618 0.00000 Uiso 1.00 O44 O 0.05404 0.35406 0.14925 0.00000 Uiso 1.00 O45 O 0.14968 0.20149 0.52266 0.00000 Uiso 1.00 O46 O 0.43256 0.16533 0.41972 0.00000 Uiso 1.00 O47 O 0.39539 0.50423 -0.65802 0.00000 Uiso 1.00 O48 O 0.53967 0.27580 -0.08648 0.00000 Uiso 1.00 O49 O 0.43692 0.67608 -0.17373 0.00000 Uiso 1.00 O50 O 0.77224 0.43620 -0.51048 0.00000 Uiso 1.00 O51 O 0.73401 0.77378 0.29313 0.00000 Uiso 1.00 O52 O 0.88825 0.48579 -0.35554 0.00000 Uiso 1.00 O53 O 0.32767 0.85812 0.29519 0.00000 Uiso 1.00 O54 O 0.50049 0.91667 0.59266 0.00000 Uiso 1.00 C55 C 0.50826 0.76443 0.12597 0.00000 Uiso 1.00 C56 C 0.55698 0.67872 -0.07617 0.00000 Uiso 1.00 C57 C 0.65973 0.60929 -0.19059 0.00000 Uiso 1.00 C58 C 0.71248 0.63055 -0.11303 0.00000 Uiso 1.00 C59 C 0.66383 0.71918 0.08602 0.00000 Uiso 1.00 C60 C 0.56167 0.78427 0.21028 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 N1 C2 1.468 . S N1 C35 1.402 . S N1 C40 1.399 1_455 S C2 C3 1.536 . S C2 H5 1.107 . S C2 H6 1.108 . S C3 N4 1.468 . S C3 H7 1.105 . S C3 H8 1.104 . S N4 C15 1.391 . S N4 C37 1.391 1_455 S C9 C10 1.390 . A C9 C14 1.368 . A C9 C39 1.478 1_455 S C10 C11 1.367 . A C10 C17 1.459 . S C11 C12 1.387 . A C11 C38 1.464 1_455 S C12 C13 1.371 . A C12 C16 1.473 . S C13 C14 1.391 . A C13 C37 1.468 1_455 S C14 C15 1.464 . S C15 O47 1.205 1_455 D C16 N21 1.388 . S C16 O46 1.206 1_455 D C17 N26 1.388 1_455 S C17 O44 1.204 1_455 D N18 C19 1.464 . S N18 C36 1.391 1_545 S N18 C42 1.386 1_445 S C19 C20 1.551 . S C19 H22 1.104 . S C19 H23 1.104 . S C20 N21 1.467 . S C20 H24 1.101 . S C20 H25 1.105 . S N21 C38 1.380 1_455 S N26 C27 1.475 . S N26 C17 1.388 1_655 S N26 C39 1.383 . S C27 C28 1.534 . S C27 H30 1.100 . S C27 H31 1.106 . S C28 N29 1.476 . S C28 H32 1.100 . S C28 H33 1.097 . S N29 C34 1.385 . S N29 C41 1.396 1_455 S C34 O52 1.202 1_455 D C34 C58 1.465 1_455 S C35 O49 1.206 1_455 D C35 C56 1.467 1_455 S C36 N18 1.391 1_565 S C36 O54 1.207 1_455 D C36 C60 1.472 1_455 S C37 C13 1.468 1_655 S C37 N4 1.391 1_655 S C37 O48 1.209 . D C38 C11 1.464 1_655 S C38 N21 1.380 1_655 S C38 O45 1.204 . D C39 C9 1.478 1_655 S C39 O43 1.203 . D C40 N1 1.399 1_655 S C40 O50 1.204 . D C40 C57 1.470 . S C41 N29 1.396 1_655 S C41 O51 1.208 . D C41 C59 1.478 . S C42 N18 1.386 1_665 S C42 O53 1.204 . D C42 C55 1.467 . S O44 C17 1.204 1_655 D O46 C16 1.206 1_655 D O47 C15 1.205 1_655 D O49 C35 1.206 1_655 D O52 C34 1.202 1_655 D O54 C36 1.207 1_655 D C55 C56 1.369 . A C55 C60 1.392 . A C56 C57 1.386 . A C56 C35 1.467 1_655 S C57 C58 1.369 . A C58 C59 1.389 . A C58 C34 1.465 1_655 S C59 C60 1.371 . A C60 C36 1.472 1_655 S # Attachment 'C3.cif' data_C3- _database_code_depnum_ccdc_archive 'CCDC 731611' _audit_creation_date 2009-05-01 _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 10.8357 _cell_length_b 10.8356 _cell_length_c 6.8906 _cell_angle_alpha 90.0038 _cell_angle_beta 141.8286 _cell_angle_gamma 59.9999 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 N1 N -0.39254 -0.39921 0.23145 0.00000 Uiso 1.00 C2 C -0.66092 -0.47174 0.28908 0.00000 Uiso 1.00 C3 C -0.53446 -0.47174 0.28908 0.00000 Uiso 1.00 C4 C -0.40744 -0.59875 0.28909 0.00000 Uiso 1.00 C5 C -0.40743 -0.72521 0.28910 0.00000 Uiso 1.00 C6 C -0.53445 -0.72521 0.28909 0.00000 Uiso 1.00 C7 C -0.66091 -0.59875 0.28908 0.00000 Uiso 1.00 C8 C -0.52027 -0.86546 0.26594 0.00000 Uiso 1.00 C9 C -0.30451 -0.56143 0.26594 0.00000 Uiso 1.00 C10 C -0.82431 -0.34567 0.26592 0.00000 Uiso 1.00 N11 N -0.39254 -0.93966 0.23144 0.00000 Uiso 1.00 N12 N -0.93299 -0.39921 0.23146 0.00000 Uiso 1.00 C13 C -0.34114 -0.08119 0.19271 0.00000 Uiso 1.00 C14 C -0.41712 -0.15715 0.18088 0.00000 Uiso 1.00 C15 C -0.34113 -0.30908 0.19272 0.00000 Uiso 1.00 C16 C -0.20099 -0.37325 0.18095 0.00000 Uiso 1.00 C17 C -0.11324 -0.30909 0.19273 0.00000 Uiso 1.00 C18 C -0.20102 -0.15715 0.18090 0.00000 Uiso 1.00 H19 H -0.55056 -0.09042 0.15309 0.00000 Uiso 1.00 H20 H -0.16198 -0.47895 0.15327 0.00000 Uiso 1.00 H21 H -0.16205 -0.09045 0.15316 0.00000 Uiso 1.00 C22 C 0.17570 0.43857 0.26594 0.00000 Uiso 1.00 C23 C 0.47973 0.65433 0.26595 0.00000 Uiso 1.00 C24 C 0.69550 0.13454 0.26596 0.00000 Uiso 1.00 O25 O 0.13773 0.77849 0.27194 0.00000 Uiso 1.00 O26 O 0.13775 0.35237 0.27196 0.00000 Uiso 1.00 O27 O 0.39957 0.09056 0.27198 0.00000 Uiso 1.00 O28 O 0.82567 0.09056 0.27199 0.00000 Uiso 1.00 O29 O 0.39958 0.77847 0.27200 0.00000 Uiso 1.00 O30 O 0.82564 0.35238 0.27194 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 N1 C9 1.422 . 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0.00000 Uiso 1.00 O252 O -0.11135 0.68058 0.31069 0.00000 Uiso 1.00 C253 C 0.25883 0.34640 0.20759 0.00000 Uiso 1.00 C254 C 0.22458 0.32864 0.26005 0.00000 Uiso 1.00 C255 C 0.31072 0.31251 0.19004 0.00000 Uiso 1.00 C256 C 0.32848 0.26006 0.22429 0.00000 Uiso 1.00 C257 C 0.29459 0.24250 0.27617 0.00000 Uiso 1.00 C258 C 0.24214 0.27675 0.29393 0.00000 Uiso 1.00 C259 C 0.31072 0.74621 0.19004 0.00000 Uiso 1.00 C260 C 0.32848 0.79866 0.22429 0.00000 Uiso 1.00 C261 C 0.25883 0.71232 0.20759 0.00000 Uiso 1.00 C262 C 0.22458 0.73008 0.26004 0.00000 Uiso 1.00 C263 C 0.29459 0.81622 0.27618 0.00000 Uiso 1.00 C264 C 0.24214 0.78197 0.29393 0.00000 Uiso 1.00 C265 C 0.24214 0.78196 0.65985 0.00000 Uiso 1.00 C266 C 0.29459 0.81621 0.67761 0.00000 Uiso 1.00 C267 C 0.32848 0.79866 0.72950 0.00000 Uiso 1.00 C268 C 0.31072 0.74621 0.76375 0.00000 Uiso 1.00 C269 C 0.22458 0.73007 0.69374 0.00000 Uiso 1.00 C270 C 0.25883 0.71232 0.74620 0.00000 Uiso 1.00 C271 C 0.22458 0.32864 0.69374 0.00000 Uiso 1.00 C272 C 0.25883 0.34640 0.74619 0.00000 Uiso 1.00 C273 C 0.31072 0.31251 0.76375 0.00000 Uiso 1.00 C274 C 0.32848 0.26006 0.72950 0.00000 Uiso 1.00 C275 C 0.24214 0.27675 0.65985 0.00000 Uiso 1.00 C276 C 0.29459 0.24250 0.67761 0.00000 Uiso 1.00 C277 C 0.71216 0.31251 0.76375 0.00000 Uiso 1.00 C278 C 0.69440 0.26006 0.72950 0.00000 Uiso 1.00 C279 C 0.76405 0.34640 0.74619 0.00000 Uiso 1.00 C280 C 0.79830 0.32864 0.69374 0.00000 Uiso 1.00 C281 C 0.72829 0.24250 0.67761 0.00000 Uiso 1.00 C282 C 0.78074 0.27675 0.65985 0.00000 Uiso 1.00 C283 C 0.71216 0.31251 0.19004 0.00000 Uiso 1.00 C284 C 0.69440 0.26006 0.22429 0.00000 Uiso 1.00 C285 C 0.78074 0.27675 0.29394 0.00000 Uiso 1.00 C286 C 0.72829 0.24250 0.27618 0.00000 Uiso 1.00 C287 C 0.79830 0.32864 0.26004 0.00000 Uiso 1.00 C288 C 0.76405 0.34640 0.20759 0.00000 Uiso 1.00 C289 C 0.78074 0.78197 0.29394 0.00000 Uiso 1.00 C290 C 0.72829 0.81622 0.27617 0.00000 Uiso 1.00 C291 C 0.69440 0.79866 0.22429 0.00000 Uiso 1.00 C292 C 0.71216 0.74621 0.19004 0.00000 Uiso 1.00 C293 C 0.79830 0.73008 0.26005 0.00000 Uiso 1.00 C294 C 0.76405 0.71232 0.20760 0.00000 Uiso 1.00 C295 C 0.76405 0.71232 0.74619 0.00000 Uiso 1.00 C296 C 0.79830 0.73008 0.69374 0.00000 Uiso 1.00 C297 C 0.72829 0.81622 0.67761 0.00000 Uiso 1.00 C298 C 0.78074 0.78197 0.65985 0.00000 Uiso 1.00 C299 C 0.69440 0.79866 0.72950 0.00000 Uiso 1.00 C300 C 0.71216 0.74621 0.76375 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 O3 1.205 . D C1 N27 1.401 . S C1 C265 1.473 1_654 S C2 O4 1.205 . D C2 N27 1.402 . S C2 C266 1.473 1_654 S C5 O7 1.205 . D C5 N29 1.402 . S C5 C263 1.473 1_654 S C6 O8 1.205 . D C6 N29 1.401 . S C6 C264 1.473 1_654 S C9 C10 1.373 . A C9 C14 1.421 . A C9 N28 1.414 . S C10 C11 1.373 . A C10 H31 1.101 . S C11 C12 1.421 . A C11 N30 1.414 . S C12 C13 1.415 . A C12 C15 1.418 . A C13 C14 1.415 . A C13 C18 1.392 . A C14 C21 1.418 . A C15 C16 1.365 . A C15 H32 1.099 . S C16 C17 1.418 . A C16 H25 1.099 . S C17 C18 1.415 . A C17 C22 1.421 . A C18 C19 1.415 . A C19 C20 1.418 . A C19 C24 1.421 . A C20 C21 1.365 . A C20 H33 1.099 . S C21 H26 1.099 . S C22 C23 1.373 . A C22 N27 1.414 . S C23 C24 1.373 . A C23 H34 1.101 . S C24 N29 1.414 . S N28 C36 1.401 . S N28 C35 1.402 . S N30 C39 1.401 . S N30 C40 1.402 . S C35 O37 1.205 . D C35 C257 1.473 1_664 S C36 O38 1.205 . D C36 C258 1.473 1_664 S C39 O41 1.205 . D C39 C275 1.473 1_664 S C40 O42 1.205 . D C40 C276 1.473 1_664 S C43 O45 1.205 . D C43 N69 1.401 . S C43 C298 1.473 1_654 S C44 O46 1.205 . D C44 N69 1.402 . S C44 C297 1.473 1_654 S C47 O49 1.205 . D C47 N71 1.402 . S C47 C290 1.473 1_654 S C48 O50 1.205 . D C48 N71 1.401 . S C48 C289 1.473 1_654 S C51 C52 1.373 . A C51 C56 1.421 . A C51 N70 1.414 . S C52 C53 1.373 . A C52 H73 1.101 . S C53 C54 1.421 . A C53 N72 1.414 . S C54 C55 1.415 . A C54 C57 1.418 . A C55 C56 1.415 . A C55 C60 1.392 . A C56 C63 1.418 . A C57 C58 1.365 . A C57 H74 1.099 . S C58 C59 1.418 . A C58 H67 1.099 . S C59 C60 1.415 . A C59 C64 1.421 . A C60 C61 1.415 . A C61 C62 1.418 . A C61 C66 1.421 . A C62 C63 1.365 . A C62 H75 1.099 . S C63 H68 1.099 . S C64 C65 1.373 . A C64 N69 1.414 . S C65 C66 1.373 . A C65 H76 1.101 . S C66 N71 1.414 . S N70 C78 1.402 . S N70 C77 1.401 . S N72 C81 1.401 . S N72 C82 1.402 . S C77 O79 1.205 . D C77 C285 1.473 1_664 S C78 O80 1.205 . D C78 C286 1.473 1_664 S C81 O83 1.205 . D C81 C282 1.473 1_664 S C82 O84 1.205 . D C82 C281 1.473 1_664 S C85 O87 1.205 . D C85 N111 1.402 . S C85 C292 1.473 1_566 S C86 O88 1.205 . D C86 N111 1.401 . S C86 C291 1.473 1_566 S C89 O91 1.205 . D C89 N113 1.401 . S C89 C260 1.473 1_566 S C90 O92 1.205 . D C90 N113 1.402 . S C90 C259 1.473 1_566 S C93 C94 1.373 . A C93 C98 1.421 . A C93 N112 1.414 . S C94 C95 1.373 . A C94 H115 1.101 . S C95 C96 1.421 . A C95 N114 1.414 . S C96 C97 1.415 . A C96 C99 1.418 . A C97 C98 1.415 . A C97 C102 1.392 . A C98 C105 1.418 . A C99 C100 1.365 . A C99 H116 1.099 . S C100 C101 1.418 . A C100 H109 1.099 . S C101 C102 1.415 . A C101 C106 1.421 . A C102 C103 1.415 . A C103 C104 1.418 . A C103 C108 1.421 . A C104 C105 1.365 . A C104 H117 1.099 . S C105 H110 1.099 . S C106 C107 1.373 . A C106 N111 1.414 . S C107 C108 1.373 . A C107 H118 1.101 . S C108 N113 1.414 . S N112 C120 1.401 . S N112 C119 1.402 . S N114 C123 1.402 . S N114 C124 1.401 . S C119 O121 1.205 . D C119 C268 1.473 1_565 S C120 O122 1.205 . D C120 C267 1.473 1_565 S C123 O125 1.205 . D C123 C300 1.473 1_565 S C124 O126 1.205 . D C124 C299 1.473 1_565 S C127 O129 1.205 . D C127 N153 1.401 . S C127 C284 1.473 1_566 S C128 O130 1.205 . D C128 N153 1.402 . S C128 C283 1.473 1_566 S C131 O133 1.205 . D C131 N155 1.402 . S C131 C255 1.473 1_566 S C132 O134 1.205 . D C132 N155 1.401 . S C132 C256 1.473 1_566 S C135 C136 1.373 . A C135 C140 1.421 . A C135 N154 1.414 . S C136 C137 1.373 . A C136 H157 1.101 . S C137 C138 1.421 . A C137 N156 1.414 . S C138 C139 1.415 . A C138 C141 1.418 . A C139 C140 1.415 . A C139 C144 1.392 . A C140 C147 1.418 . A C141 C142 1.365 . A C141 H158 1.099 . S C142 C143 1.418 . A C142 H151 1.099 . S C143 C144 1.415 . A C143 C148 1.421 . A C144 C145 1.415 . A C145 C146 1.418 . A C145 C150 1.421 . A C146 C147 1.365 . A C146 H159 1.099 . S C147 H152 1.099 . S C148 C149 1.373 . A C148 N153 1.414 . S C149 C150 1.373 . A C149 H160 1.101 . S C150 N155 1.414 . S N154 C162 1.402 . S N154 C161 1.401 . S N156 C165 1.401 . S N156 C166 1.402 . S C161 O163 1.205 . D C161 C274 1.473 1_565 S C162 O164 1.205 . D C162 C273 1.473 1_565 S C165 O167 1.205 . D C165 C278 1.473 1_565 S C166 O168 1.205 . D C166 C277 1.473 1_565 S C169 O171 1.205 . D C169 N195 1.402 . S C169 C269 1.473 . S C170 O172 1.205 . D C170 N195 1.401 . S C170 C270 1.473 . S C173 O175 1.205 . D C173 N197 1.401 . S C173 C272 1.473 . S C174 O176 1.205 . D C174 N197 1.402 . S C174 C271 1.473 . S C177 C178 1.373 . A C177 C182 1.421 . A C177 N196 1.414 . S C178 C179 1.373 . A C178 H199 1.101 . S C179 C180 1.421 . A C179 N198 1.414 . S C180 C181 1.415 . A C180 C183 1.418 . A C181 C182 1.415 . A C181 C186 1.392 . A C182 C189 1.418 . A C183 C184 1.365 . A C183 H200 1.099 . S C184 C185 1.418 . A C184 H193 1.099 . S C185 C186 1.415 . A C185 C190 1.421 . A C186 C187 1.415 . A C187 C188 1.418 . A C187 C192 1.421 . A C188 C189 1.365 . A C188 H201 1.099 . S C189 H194 1.099 . S C190 C191 1.373 . A C190 N195 1.414 . S C191 C192 1.373 . A C191 H202 1.101 . S C192 N197 1.414 . S N196 C204 1.401 . S N196 C203 1.402 . S N198 C207 1.402 . S N198 C208 1.401 . S C203 O205 1.205 . D C203 C280 1.473 1_455 S C204 O206 1.205 . D C204 C279 1.473 1_455 S C207 O209 1.205 . D C207 C296 1.473 1_455 S C208 O210 1.205 . D C208 C295 1.473 1_455 S C211 O213 1.205 . D C211 N237 1.401 . S C211 C261 1.473 . S C212 O214 1.205 . D C212 N237 1.402 . S C212 C262 1.473 . S C215 O217 1.205 . D C215 N239 1.402 . S C215 C254 1.473 . S C216 O218 1.205 . D C216 N239 1.401 . S C216 C253 1.473 . S C219 C220 1.373 . A C219 C224 1.421 . A C219 N238 1.414 . S C220 C221 1.373 . A C220 H241 1.101 . S C221 C222 1.421 . A C221 N240 1.414 . S C222 C223 1.415 . A C222 C225 1.418 . A C223 C224 1.415 . A C223 C228 1.392 . A C224 C231 1.418 . A C225 C226 1.365 . A C225 H242 1.099 . S C226 C227 1.418 . A C226 H235 1.099 . S C227 C228 1.415 . A C227 C232 1.421 . A C228 C229 1.415 . A C229 C230 1.418 . A C229 C234 1.421 . A C230 C231 1.365 . A C230 H243 1.099 . S C231 H236 1.099 . S C232 C233 1.373 . A C232 N237 1.414 . S C233 C234 1.373 . A C233 H244 1.101 . S C234 N239 1.414 . S N238 C246 1.401 . S N238 C245 1.402 . S N240 C249 1.401 . S N240 C250 1.402 . S C245 O247 1.205 . D C245 C287 1.473 1_455 S C246 O248 1.205 . D C246 C288 1.473 1_455 S C249 O251 1.205 . D C249 C294 1.473 1_455 S C250 O252 1.205 . D C250 C293 1.473 1_455 S C253 C254 1.386 . A C253 C255 1.371 . A C254 C258 1.371 . A C255 C131 1.473 1_544 S C255 C256 1.386 . A C256 C132 1.473 1_544 S C256 C257 1.371 . A C257 C35 1.473 1_446 S C257 C258 1.386 . A C258 C36 1.473 1_446 S C259 C90 1.473 1_544 S C259 C260 1.386 . A C259 C261 1.371 . A C260 C89 1.473 1_544 S C260 C263 1.371 . A C261 C262 1.386 . A C262 C264 1.371 . A C263 C5 1.473 1_456 S C263 C264 1.386 . A C264 C6 1.473 1_456 S C265 C1 1.473 1_456 S C265 C266 1.386 . A C265 C269 1.371 . A C266 C2 1.473 1_456 S C266 C267 1.371 . A C267 C120 1.473 1_545 S C267 C268 1.386 . A C268 C119 1.473 1_545 S C268 C270 1.371 . A C269 C270 1.386 . A C271 C272 1.386 . A C271 C275 1.371 . A C272 C273 1.371 . A C273 C162 1.473 1_545 S C273 C274 1.386 . A C274 C161 1.473 1_545 S C274 C276 1.371 . A C275 C39 1.473 1_446 S C275 C276 1.386 . A C276 C40 1.473 1_446 S C277 C166 1.473 1_545 S C277 C278 1.386 . A C277 C279 1.371 . A C278 C165 1.473 1_545 S C278 C281 1.371 . A C279 C204 1.473 1_655 S C279 C280 1.386 . A C280 C203 1.473 1_655 S C280 C282 1.371 . A C281 C82 1.473 1_446 S C281 C282 1.386 . A C282 C81 1.473 1_446 S C283 C128 1.473 1_544 S C283 C284 1.386 . A C283 C288 1.371 . A C284 C127 1.473 1_544 S C284 C286 1.371 . A C285 C77 1.473 1_446 S C285 C286 1.386 . A C285 C287 1.371 . A C286 C78 1.473 1_446 S C287 C245 1.473 1_655 S C287 C288 1.386 . A C288 C246 1.473 1_655 S C289 C48 1.473 1_456 S C289 C290 1.386 . A C289 C293 1.371 . A C290 C47 1.473 1_456 S C290 C291 1.371 . A C291 C86 1.473 1_544 S C291 C292 1.386 . A C292 C85 1.473 1_544 S C292 C294 1.371 . A C293 C250 1.473 1_655 S C293 C294 1.386 . A C294 C249 1.473 1_655 S C295 C208 1.473 1_655 S C295 C296 1.386 . A C295 C300 1.371 . A C296 C207 1.473 1_655 S C296 C298 1.371 . A C297 C44 1.473 1_456 S C297 C298 1.386 . A C297 C299 1.371 . A C298 C43 1.473 1_456 S C299 C124 1.473 1_545 S C299 C300 1.386 . A C300 C123 1.473 1_545 S # Attachment 'C5.cif' data_C5-ctn- _database_code_depnum_ccdc_archive 'CCDC 731613' _audit_creation_date 2009-05-01 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M I-43D _symmetry_Int_Tables_number 220 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z z,x,y z+1/2,-x+1/2,-y -z+1/2,-x,y+1/2 -z,x+1/2,-y+1/2 y,z,x -y,z+1/2,-x+1/2 y+1/2,-z+1/2,-x -y+1/2,-z,x+1/2 y+1/4,x+1/4,z+1/4 -y+1/4,-x+3/4,z+3/4 y+3/4,-x+1/4,-z+3/4 -y+3/4,x+3/4,-z+1/4 x+1/4,z+1/4,y+1/4 -x+3/4,z+3/4,-y+1/4 -x+1/4,-z+3/4,y+3/4 x+3/4,-z+1/4,-y+3/4 z+1/4,y+1/4,x+1/4 z+3/4,-y+1/4,-x+3/4 -z+3/4,y+3/4,-x+1/4 -z+1/4,-y+3/4,x+3/4 x+1/2,y+1/2,z+1/2 -x,-y+1/2,z -x+1/2,y,-z x,-y,-z+1/2 z+1/2,x+1/2,y+1/2 z,-x,-y+1/2 -z,-x+1/2,y -z+1/2,x,-y y+1/2,z+1/2,x+1/2 -y+1/2,z,-x y,-z,-x+1/2 -y,-z+1/2,x y+3/4,x+3/4,z+3/4 -y+3/4,-x+1/4,z+1/4 y+1/4,-x+3/4,-z+1/4 -y+1/4,x+1/4,-z+3/4 x+3/4,z+3/4,y+3/4 -x+1/4,z+1/4,-y+3/4 -x+3/4,-z+1/4,y+1/4 x+1/4,-z+3/4,-y+1/4 z+3/4,y+3/4,x+3/4 z+1/4,-y+3/4,-x+1/4 -z+1/4,y+1/4,-x+3/4 -z+3/4,-y+1/4,x+1/4 _cell_length_a 33.8338 _cell_length_b 33.8338 _cell_length_c 33.8338 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 0.80655 0.73680 0.31774 0.00000 Uiso 1.00 C2 C 0.82843 0.72623 0.28531 0.00000 Uiso 1.00 C3 C 0.91155 0.76564 0.19444 0.00000 Uiso 1.00 C4 C 0.90351 0.72774 0.20851 0.00000 Uiso 1.00 C5 C 0.95862 0.70448 0.16895 0.00000 Uiso 1.00 C6 C 0.96580 0.74217 0.15365 0.00000 Uiso 1.00 C7 C 0.92812 0.69742 0.19532 0.00000 Uiso 1.00 C8 C 0.94205 0.77272 0.16806 0.00000 Uiso 1.00 H9 H 0.89387 0.79120 0.20397 0.00000 Uiso 1.00 H10 H 0.97757 0.67967 0.15989 0.00000 Uiso 1.00 H11 H 0.92400 0.66684 0.20554 0.00000 Uiso 1.00 H12 H 0.94759 0.80326 0.15837 0.00000 Uiso 1.00 C13 C 0.13614 0.75565 0.26767 0.00000 Uiso 1.00 C14 C 0.15438 0.81109 0.23009 0.00000 Uiso 1.00 O15 O 0.15288 0.83502 0.20368 0.00000 Uiso 1.00 O16 O 0.11696 0.72718 0.27734 0.00000 Uiso 1.00 N17 N 0.12790 0.77958 0.23485 0.00000 Uiso 1.00 C18 C 1.00000 0.75000 0.12500 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 1.371 . D C1 C2 1.386 12_664 S C1 C14 1.472 35_565 S C2 C1 1.386 6_566 S C2 C13 1.473 26_665 S C3 C4 1.395 . D C3 C8 1.385 . S C3 H9 1.100 . S C4 C7 1.395 . S C4 N17 1.409 26_665 S C5 C6 1.397 . S C5 C7 1.385 . D C5 H10 1.100 . S C6 C8 1.397 . D C6 C18 1.532 . S C7 H11 1.100 . S C8 H12 1.100 . S C13 C2 1.473 26_665 S C13 O16 1.207 . D C13 N17 1.402 . S C14 C1 1.472 32_556 S C14 O15 1.207 . D C14 N17 1.402 . S N17 C4 1.409 26_665 S C18 C6 1.532 16_645 S C18 C6 1.532 26_765 S C18 C6 1.532 39_565 S