data_vGAC _audit_creation_date 2022-09-29 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 _cell_length_a 45.0069 _cell_length_b 37.0058 _cell_length_c 15.0022 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0016 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 0.14835 0.12711 -0.23177 0.00000 Uiso 1.00 C2 C 0.16571 0.16880 -0.24848 0.00000 Uiso 1.00 N3 N 0.14840 0.18887 -0.27052 0.00000 Uiso 1.00 N4 N -0.06685 0.08016 -0.22038 0.00000 Uiso 1.00 C5 C -0.05481 0.07184 -0.29637 0.00000 Uiso 1.00 C6 C -0.01950 0.09053 -0.31144 0.00000 Uiso 1.00 C7 C 0.00375 0.11733 -0.24694 0.00000 Uiso 1.00 C8 C -0.00944 0.12482 -0.16867 0.00000 Uiso 1.00 C9 C -0.04480 0.10593 -0.15663 0.00000 Uiso 1.00 C10 C 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1.00 H208 H 0.03708 0.63680 -0.65210 0.00000 Uiso 1.00 H209 H -0.05722 0.45381 -0.41650 0.00000 Uiso 1.00 H210 H -0.13340 0.48882 -0.38861 0.00000 Uiso 1.00 H211 H -0.09334 0.55893 -0.44496 0.00000 Uiso 1.00 H212 H -0.01572 0.52336 -0.46833 0.00000 Uiso 1.00 N213 N 0.45025 0.55400 -0.00982 0.00000 Uiso 1.00 C214 C 0.46701 0.55906 -0.08884 0.00000 Uiso 1.00 C215 C 0.50282 0.58139 -0.09231 0.00000 Uiso 1.00 C216 C 0.52181 0.59930 -0.01437 0.00000 Uiso 1.00 C217 C 0.50399 0.59437 0.06561 0.00000 Uiso 1.00 C218 C 0.46815 0.57199 0.06620 0.00000 Uiso 1.00 C219 C 0.55994 0.62355 -0.01691 0.00000 Uiso 1.00 C220 C 0.57845 0.61038 -0.06991 0.00000 Uiso 1.00 C221 C 0.61421 0.63420 -0.07324 0.00000 Uiso 1.00 N222 N 0.63145 0.67039 -0.02568 0.00000 Uiso 1.00 C223 C 0.61396 0.68334 0.02762 0.00000 Uiso 1.00 C224 C 0.57821 0.66033 0.03299 0.00000 Uiso 1.00 H225 H 0.45272 0.54632 -0.14994 0.00000 Uiso 1.00 H226 H 0.51551 0.58536 -0.15582 0.00000 Uiso 1.00 H227 H 0.51758 0.60736 0.12744 0.00000 Uiso 1.00 H228 H 0.45463 0.56840 0.12826 0.00000 Uiso 1.00 H229 H 0.56543 0.58192 -0.10863 0.00000 Uiso 1.00 H230 H 0.62808 0.62399 -0.11566 0.00000 Uiso 1.00 H231 H 0.62773 0.71191 0.06565 0.00000 Uiso 1.00 H232 H 0.56498 0.67188 0.07413 0.00000 Uiso 1.00 Cl233 Cl -0.04788 0.02791 -0.12760 0.00000 Uiso 1.00 Cl234 Cl 0.07850 0.08279 -0.13289 0.00000 Uiso 1.00 Cl235 Cl 0.10666 0.03320 -0.08128 0.00000 Uiso 1.00 Cl236 Cl 0.10590 -0.06134 0.10046 0.00000 Uiso 1.00 Cl237 Cl 0.07742 -0.20493 0.11192 0.00000 Uiso 1.00 Cl238 Cl 0.03966 -0.34705 0.05133 0.00000 Uiso 1.00 Cl239 Cl -0.03234 -0.35556 0.03027 0.00000 Uiso 1.00 Cl240 Cl -0.14187 -0.40229 0.01767 0.00000 Uiso 1.00 Cl241 Cl -0.16737 -0.35295 -0.01176 0.00000 Uiso 1.00 Cl242 Cl -0.24032 -0.27332 -0.05535 0.00000 Uiso 1.00 Cl243 Cl -0.16276 -0.13791 0.04531 0.00000 Uiso 1.00 Cl244 Cl -0.11472 -0.01265 -0.02772 0.00000 Uiso 1.00 Cl245 Cl -0.00311 0.27144 -0.13118 0.00000 Uiso 1.00 Cl246 Cl -0.04223 0.36095 -0.23939 0.00000 Uiso 1.00 Cl247 Cl 0.01290 0.52025 -0.33982 0.00000 Uiso 1.00 Cl248 Cl 0.05486 0.62120 -0.43619 0.00000 Uiso 1.00 Cl249 Cl 0.16415 0.30845 -0.10447 0.00000 Uiso 1.00 Cl250 Cl 0.25370 0.42387 -0.09653 0.00000 Uiso 1.00 Cl251 Cl 0.43668 0.64176 -0.10006 0.00000 Uiso 1.00 Cl252 Cl 0.55943 0.72978 -0.13942 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 N21 1.412 . S N1 C2 1.359 . S C2 N3 1.359 . S C2 N144 1.358 . D N3 N13 1.407 . S N4 C5 1.362 . D N4 C9 1.365 . S N4 N76 1.406 . S C5 C6 1.399 . S C5 H94 1.083 . S C6 C7 1.406 . D C6 H95 1.082 . S C7 C8 1.405 . S C7 C10 1.489 . S C8 C9 1.393 . D C8 H96 1.082 . S C9 H97 1.084 . S C10 C11 1.405 . S C10 C15 1.404 . D C11 C12 1.399 . D C11 H98 1.082 . S C12 N13 1.368 . S C12 H99 1.082 . S N13 C14 1.362 . D C14 C15 1.394 . S C14 H100 1.084 . S C15 H101 1.082 . S C16 C17 1.400 . S C16 N21 1.365 . D C16 H102 1.084 . S C17 C18 1.401 . D C17 H103 1.083 . S C18 C19 1.398 . S C18 C27 1.478 . S C19 C20 1.395 . D C19 H104 1.083 . S C20 N21 1.370 . S C20 H105 1.081 . S C22 C23 1.398 . S C22 C27 1.400 . D C22 H106 1.083 . S C23 N24 1.368 . D C23 H107 1.081 . S N24 C25 1.364 . S N24 N30 1.409 . S C25 C26 1.397 . D C25 H108 1.084 . S C26 C27 1.400 . S C26 H109 1.083 . S N28 N35 1.408 . S N28 C29 1.435 . S C29 N30 1.433 . S C29 N73 1.292 . D C31 C32 1.407 . S C31 C36 1.398 . D C31 H110 1.082 . S C32 C33 1.405 . D C32 C41 1.494 . S C33 C34 1.397 . S C33 H111 1.082 . S C34 N35 1.366 . D C34 H112 1.083 . S N35 C36 1.362 . S C36 H113 1.084 . S C37 N38 1.368 . S C37 C42 1.395 . D C37 H114 1.083 . S N38 C39 1.362 . D N38 N45 1.409 . S C39 C40 1.399 . S C39 H115 1.083 . S C40 C41 1.407 . D C40 H116 1.082 . S C41 C42 1.404 . S C42 H117 1.082 . S N43 N49 1.406 . S N43 C44 1.435 . S C44 N45 1.430 . S C44 N74 1.291 . D C46 C47 1.403 . S C46 C51 1.401 . D C46 C55 1.482 . S C47 C48 1.397 . D C47 H118 1.082 . S C48 N49 1.368 . S C48 H119 1.081 . S N49 C50 1.362 . D C50 C51 1.393 . S C50 H120 1.084 . S C51 H121 1.083 . S N52 C53 1.363 . S N52 C57 1.367 . D N52 N59 1.407 . S C53 C54 1.397 . D C53 H122 1.083 . S C54 C55 1.402 . S C54 H123 1.082 . S C55 C56 1.402 . D C56 C57 1.395 . S C56 H124 1.082 . S C57 H125 1.082 . S C58 N59 1.433 . S C58 N93 1.292 . D C58 N60 1.437 . S N60 N63 1.410 . S C61 C62 1.397 . S C61 C66 1.406 . D C61 H126 1.082 . S C62 N63 1.368 . D C62 H127 1.082 . S N63 C64 1.363 . S C64 C65 1.397 . D C64 H128 1.083 . S C65 C66 1.404 . S C65 H129 1.082 . S C66 C69 1.491 . S C67 C68 1.398 . S C67 N72 1.365 . D C67 H130 1.082 . S C68 C69 1.404 . D C68 H131 1.082 . S C69 C70 1.405 . S C70 C71 1.396 . D C70 H132 1.083 . S C71 N72 1.366 . S C71 H133 1.083 . S N72 N91 1.413 . S N75 C77 1.359 . S N75 N82 1.412 . S N76 C77 1.356 . S C77 N143 1.357 . D C78 C79 1.403 . S C78 C83 1.400 . D C78 H134 1.082 . S C79 C80 1.401 . D C79 C88 1.484 . S C80 C81 1.396 . S C80 H135 1.083 . S C81 N82 1.369 . D C81 H136 1.083 . S N82 C83 1.363 . S C83 H137 1.083 . S C84 N85 1.369 . S C84 C89 1.397 . D C84 H138 1.082 . S N85 C86 1.363 . D N85 N92 1.409 . S C86 C87 1.397 . S C86 H139 1.084 . S C87 C88 1.403 . D C87 H140 1.082 . S C88 C89 1.401 . S C89 H141 1.082 . S C90 N91 1.439 . S C90 N142 1.294 . D C90 N92 1.435 . S N91 N222 1.418 1_445 S N143 N179 1.406 . S N144 N148 1.411 . S N145 C146 1.428 . S C146 N147 1.355 . S C146 N168 1.354 . D N147 N157 1.408 . S N148 C149 1.363 . D N148 C153 1.370 . S C149 C150 1.398 . S C149 H160 1.083 . S C150 C151 1.404 . D C150 H161 1.082 . S C151 C152 1.402 . S C151 C154 1.488 . S C152 C153 1.394 . D C152 H162 1.082 . S C153 H163 1.081 . S C154 C155 1.403 . S C154 C159 1.405 . D C155 C156 1.397 . D C155 H164 1.081 . S C156 N157 1.367 . S C156 H165 1.082 . S N157 C158 1.362 . D C158 C159 1.396 . S C158 H166 1.083 . S C159 H167 1.082 . S N168 N213 1.408 . S N169 C171 1.356 . S N169 N176 1.410 . S N170 C171 1.428 . S C171 N192 1.356 . D C172 C173 1.401 . S C172 C177 1.400 . D C172 H184 1.083 . S C173 C174 1.401 . D C173 C182 1.481 . S C174 C175 1.393 . S C174 H185 1.083 . S C175 N176 1.369 . D C175 H186 1.082 . S N176 C177 1.365 . S C177 H187 1.083 . S C178 N179 1.368 . S C178 C183 1.402 . D C178 H188 1.082 . S N179 C180 1.362 . D C180 C181 1.391 . S C180 H189 1.084 . S C181 C182 1.399 . D C181 H190 1.083 . S C182 C183 1.404 . S C183 H191 1.082 . S N192 N200 1.410 . S C193 C194 1.408 . S C193 C198 1.397 . D C193 H205 1.083 . S C194 C195 1.406 . D C194 C203 1.489 . S C195 C196 1.398 . S C195 H206 1.082 . S C196 N197 1.359 . D C196 H207 1.081 . S N197 C198 1.358 . S C198 H208 1.082 . S C199 N200 1.369 . S C199 C204 1.395 . D C199 H209 1.081 . S N200 C201 1.363 . D C201 C202 1.399 . S C201 H210 1.084 . S C202 C203 1.405 . D C202 H211 1.083 . S C203 C204 1.402 . S C204 H212 1.082 . S H208 Cl246 1.325 2_564 S N213 C214 1.367 . D N213 C218 1.362 . S C214 C215 1.397 . S C214 H225 1.083 . S C215 C216 1.404 . D C215 H226 1.082 . S C216 C217 1.404 . S C216 C219 1.487 . S C217 C218 1.397 . D C217 H227 1.083 . S C218 H228 1.083 . S C219 C220 1.404 . S C219 C224 1.404 . D C220 C221 1.397 . D C220 H229 1.083 . S C221 N222 1.366 . S C221 H230 1.083 . S N222 C223 1.366 . D N222 N91 1.418 1_665 S C223 C224 1.397 . S C223 H231 1.083 . S C224 H232 1.083 . S Cl246 H208 1.325 2_565 S data_MEL\new_pampar_before_paw _audit_creation_date 2023-05-29 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 33.2960 _cell_length_b 9.8896 _cell_length_c 33.2593 _cell_angle_alpha 90.0000 _cell_angle_beta 59.7906 _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 0.03588 -0.05473 -0.09989 0.00000 Uiso 1.00 N2 N -0.01123 -0.05103 -0.07838 0.00000 Uiso 1.00 C3 C -0.03361 -0.07003 -0.10268 0.00000 Uiso 1.00 N4 N -0.00815 -0.09322 -0.14927 0.00000 Uiso 1.00 C5 C 0.03886 -0.09719 -0.17114 0.00000 Uiso 1.00 N6 N 0.06078 -0.07834 -0.14652 0.00000 Uiso 1.00 N7 N 0.17387 0.04486 0.05579 0.00000 Uiso 1.00 C8 C 0.12809 0.00638 0.07779 0.00000 Uiso 1.00 C9 C 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C -0.62796 -0.21385 0.56984 0.00000 Uiso 1.00 N50 N -0.67520 -0.20148 0.58869 0.00000 Uiso 1.00 C51 C -0.69319 -0.18103 0.55998 0.00000 Uiso 1.00 N52 N -0.66346 -0.17431 0.51358 0.00000 Uiso 1.00 C53 C -0.61719 -0.18652 0.49443 0.00000 Uiso 1.00 N54 N -0.59929 -0.20698 0.52268 0.00000 Uiso 1.00 C55 C -0.56170 -0.26374 0.64957 0.00000 Uiso 1.00 C56 C -0.60652 -0.31691 0.66567 0.00000 Uiso 1.00 C57 C -0.62890 -0.29624 0.63991 0.00000 Uiso 1.00 N58 N -0.60735 -0.22615 0.59883 0.00000 Uiso 1.00 C59 C -0.56443 -0.17037 0.58358 0.00000 Uiso 1.00 C60 C -0.54140 -0.18732 0.60840 0.00000 Uiso 1.00 N61 N -0.48397 -0.31307 0.71992 0.00000 Uiso 1.00 C62 C -0.53155 -0.30440 0.74529 0.00000 Uiso 1.00 C63 C -0.55774 -0.29091 0.72315 0.00000 Uiso 1.00 C64 C -0.53542 -0.28763 0.67437 0.00000 Uiso 1.00 C65 C -0.48688 -0.30102 0.64914 0.00000 Uiso 1.00 C66 C -0.46187 -0.31211 0.67230 0.00000 Uiso 1.00 N67 N -0.40615 -0.33068 0.78638 0.00000 Uiso 1.00 C68 C -0.45287 -0.34889 0.81156 0.00000 Uiso 1.00 N69 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-0.46105 0.92558 0.00000 Uiso 1.00 C110 C -0.51533 -0.41829 0.95663 0.00000 Uiso 1.00 C111 C -0.54032 -0.35411 0.93836 0.00000 Uiso 1.00 C112 C -0.51966 -0.33405 0.89029 0.00000 Uiso 1.00 N113 N -0.47493 -0.37463 0.86081 0.00000 Uiso 1.00 C114 C -0.45016 -0.43765 0.87803 0.00000 Uiso 1.00 C115 C -0.52935 -0.48050 1.07542 0.00000 Uiso 1.00 N116 N -0.57499 -0.51608 1.10046 0.00000 Uiso 1.00 C117 C -0.60249 -0.51692 1.08106 0.00000 Uiso 1.00 C118 C -0.58396 -0.48178 1.03435 0.00000 Uiso 1.00 C119 C -0.53671 -0.44654 1.00727 0.00000 Uiso 1.00 C120 C -0.50953 -0.44426 1.02871 0.00000 Uiso 1.00 H121 H 0.10925 -0.01559 0.11472 0.00000 Uiso 1.00 H122 H 0.06882 -0.04080 0.07134 0.00000 Uiso 1.00 H123 H 0.19339 0.08333 -0.05345 0.00000 Uiso 1.00 H124 H 0.23297 0.10151 -0.00928 0.00000 Uiso 1.00 H125 H 0.03742 0.08012 0.03112 0.00000 Uiso 1.00 H126 H -0.00096 0.04601 -0.01396 0.00000 Uiso 1.00 H127 H 0.12424 -0.11251 -0.12697 0.00000 Uiso 1.00 H128 H 0.16372 -0.08359 -0.08286 0.00000 Uiso 1.00 H129 H -0.09122 0.02496 -0.01757 0.00000 Uiso 1.00 H130 H -0.17552 0.01821 0.02481 0.00000 Uiso 1.00 H131 H -0.17202 -0.16879 -0.09423 0.00000 Uiso 1.00 H132 H -0.08765 -0.16005 -0.13520 0.00000 Uiso 1.00 H133 H -0.23490 -0.14158 0.06121 0.00000 Uiso 1.00 H134 H -0.31833 -0.17120 0.10523 0.00000 Uiso 1.00 H135 H -0.32768 -0.08754 -0.01564 0.00000 Uiso 1.00 H136 H -0.24402 -0.05335 -0.06115 0.00000 Uiso 1.00 H137 H -0.44591 -0.12326 0.28524 0.00000 Uiso 1.00 H138 H -0.57516 -0.22622 0.29237 0.00000 Uiso 1.00 H139 H -0.53640 -0.22116 0.20808 0.00000 Uiso 1.00 H140 H -0.40787 -0.12210 0.20040 0.00000 Uiso 1.00 H141 H -0.52868 -0.27075 0.44016 0.00000 Uiso 1.00 H142 H -0.64129 -0.07256 0.43777 0.00000 Uiso 1.00 H143 H -0.59889 -0.06990 0.35391 0.00000 Uiso 1.00 H144 H -0.48374 -0.26847 0.35462 0.00000 Uiso 1.00 H145 H -0.62344 -0.37743 0.69703 0.00000 Uiso 1.00 H146 H -0.66271 -0.34127 0.65204 0.00000 Uiso 1.00 H147 H -0.54734 -0.11221 0.55157 0.00000 Uiso 1.00 H148 H -0.50774 -0.14030 0.59518 0.00000 Uiso 1.00 H149 H -0.54975 -0.30506 0.78291 0.00000 Uiso 1.00 H150 H -0.59509 -0.28035 0.74415 0.00000 Uiso 1.00 H151 H -0.46801 -0.30339 0.61144 0.00000 Uiso 1.00 H152 H -0.42445 -0.32049 0.65156 0.00000 Uiso 1.00 H153 H -0.25191 -0.13798 0.72869 0.00000 Uiso 1.00 H154 H -0.33509 -0.17806 0.76998 0.00000 Uiso 1.00 H155 H -0.32448 -0.38935 0.65351 0.00000 Uiso 1.00 H156 H -0.24015 -0.36061 0.61128 0.00000 Uiso 1.00 H157 H -0.09665 -0.17762 0.66003 0.00000 Uiso 1.00 H158 H -0.17954 -0.21964 0.70194 0.00000 Uiso 1.00 H159 H -0.17866 -0.21886 0.57166 0.00000 Uiso 1.00 H160 H -0.09573 -0.17892 0.53122 0.00000 Uiso 1.00 H161 H 0.19069 0.03895 0.29398 0.00000 Uiso 1.00 H162 H 0.06444 -0.04311 0.29171 0.00000 Uiso 1.00 H163 H 0.10642 -0.00583 0.20815 0.00000 Uiso 1.00 H164 H 0.23105 0.07271 0.21072 0.00000 Uiso 1.00 H165 H 0.11533 -0.13697 0.43854 0.00000 Uiso 1.00 H166 H -0.00813 0.02089 0.44820 0.00000 Uiso 1.00 H167 H 0.03237 0.05803 0.36434 0.00000 Uiso 1.00 H168 H 0.15704 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0.21014 -0.11353 0.55282 0.00000 Uiso 1.00 C189 C 0.25629 -0.13514 0.53973 0.00000 Uiso 1.00 H190 H 0.10382 -0.30039 0.63452 0.00000 Uiso 1.00 H191 H 0.03874 -0.28968 0.61929 0.00000 Uiso 1.00 H192 H 0.07774 0.11001 0.56639 0.00000 Uiso 1.00 H193 H 0.14084 0.10741 0.58352 0.00000 Uiso 1.00 H194 H 0.24536 -0.19504 0.64415 0.00000 Uiso 1.00 H195 H 0.16240 -0.16056 0.66906 0.00000 Uiso 1.00 H196 H 0.20155 -0.09592 0.52591 0.00000 Uiso 1.00 H197 H 0.73012 0.36733 0.50352 0.00000 Uiso 1.00 Cl198 Cl 0.29259 0.74462 0.66324 0.00000 Uiso 1.00 Cl199 Cl 0.20781 0.76765 0.71184 0.00000 Uiso 1.00 Cl200 Cl 0.07192 0.82836 0.72827 0.00000 Uiso 1.00 Cl201 Cl 0.44992 0.74938 0.83745 0.00000 Uiso 1.00 Cl202 Cl 0.36703 0.72772 0.81531 0.00000 Uiso 1.00 Cl203 Cl 0.30817 0.73586 0.73454 0.00000 Uiso 1.00 Cl204 Cl 0.55805 0.87281 0.39380 0.00000 Uiso 1.00 Cl205 Cl 0.62398 0.91710 0.25476 0.00000 Uiso 1.00 Cl206 Cl 0.67625 0.91216 0.16180 0.00000 Uiso 1.00 Cl207 Cl 0.79589 0.86257 0.11687 0.00000 Uiso 1.00 Cl208 Cl 0.90844 0.93350 0.04946 0.00000 Uiso 1.00 Cl209 Cl 0.29691 1.03867 0.41445 0.00000 Uiso 1.00 Cl210 Cl 0.12653 1.07108 0.46098 0.00000 Uiso 1.00 Cl211 Cl 0.11050 0.70584 0.41847 0.00000 Uiso 1.00 Cl212 Cl 0.14607 0.78251 0.24662 0.00000 Uiso 1.00 Cl213 Cl 0.23725 0.74141 0.07922 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 N2 1.358 . S C1 N6 1.361 . D C1 N16 1.445 . S N2 C3 1.360 . D C3 N4 1.360 . S C3 N24 1.445 . S N4 C5 1.355 . D C5 N6 1.356 . S N7 C8 1.372 . D N7 C12 1.372 . S N7 C88 1.446 . S C8 C9 1.396 . S C8 H121 1.083 . S C9 C10 1.404 . D C9 H122 1.081 . S C10 C11 1.403 . S C10 C13 1.487 . S C11 C12 1.392 . D C11 H123 1.081 . S C12 H124 1.082 . S C13 C14 1.403 . S C13 C18 1.403 . D C14 C15 1.396 . D C14 H125 1.082 . S C15 N16 1.372 . S C15 H126 1.081 . S N16 C17 1.370 . D C17 C18 1.394 . S C17 H127 1.083 . S C18 H128 1.083 . S C19 C20 1.393 . S C19 N24 1.369 . D C19 H129 1.085 . S C20 C21 1.402 . D C20 H130 1.083 . S C21 C22 1.403 . S C21 C30 1.485 . S C22 C23 1.398 . D C22 H131 1.081 . S C23 N24 1.369 . S C23 H132 1.083 . S C25 C26 1.392 . S C25 C30 1.401 . D C25 H133 1.081 . S C26 N27 1.369 . D C26 H134 1.082 . S N27 C28 1.370 . S N27 C36 1.444 . S C28 C29 1.397 . D C28 H135 1.083 . S C29 C30 1.404 . S C29 H136 1.083 . S N31 C32 1.358 . S N31 C36 1.362 . D C32 N33 1.363 . D C32 N41 1.447 . S N33 C34 1.358 . S C34 N35 1.356 . D N35 C36 1.363 . S C37 C38 1.399 . S C37 C42 1.399 . D C37 H137 1.082 . S C38 C39 1.402 . D C38 C47 1.485 . S C39 C40 1.395 . S C39 H138 1.082 . S C40 N41 1.368 . D C40 H139 1.084 . S N41 C42 1.372 . S C42 H140 1.084 . S C43 N44 1.369 . S C43 C48 1.405 . D C43 H141 1.082 . S N44 C45 1.371 . D N44 C53 1.444 . S C45 C46 1.387 . S C45 H142 1.084 . S C46 C47 1.397 . D C46 H143 1.084 . S C47 C48 1.406 . S C48 H144 1.085 . S C49 N50 1.375 . S C49 N54 1.367 . D C49 N58 1.443 . S N50 C51 1.374 . D C51 N52 1.352 . S C51 N184 1.118 1_455 S N52 C53 1.344 . D C53 N54 1.357 . S C55 C56 1.409 . S C55 C60 1.404 . D C55 C64 1.493 . S C56 C57 1.405 . D C56 H145 1.083 . S C57 N58 1.369 . S C57 H146 1.082 . S N58 C59 1.369 . D C59 C60 1.391 . S C59 H147 1.085 . S C60 H148 1.082 . S N61 C62 1.373 . S N61 C66 1.370 . D N61 C70 1.450 . S C62 C63 1.402 . D C62 H149 1.081 . S C63 C64 1.405 . S C63 H150 1.082 . S C64 C65 1.403 . D C65 C66 1.394 . S C65 H151 1.084 . S C66 H152 1.082 . S N67 C68 1.357 . S N67 C72 1.356 . D C68 N69 1.361 . D C68 N113 1.441 . S N69 C70 1.364 . S C70 N71 1.365 . D N71 C72 1.361 . S C72 N75 1.441 . S C73 C74 1.397 . S C73 C78 1.406 . D C73 H153 1.082 . S C74 N75 1.368 . D C74 H154 1.083 . S N75 C76 1.366 . S C76 C77 1.401 . D C76 H155 1.084 . S C77 C78 1.408 . S C77 H156 1.082 . S C78 C81 1.500 . S C79 C80 1.398 . S C79 N84 1.369 . D C79 H157 1.084 . S C80 C81 1.407 . D C80 H158 1.079 . S C81 C82 1.404 . S C82 C83 1.398 . D C82 H159 1.081 . S C83 N84 1.372 . S C83 H160 1.083 . S N84 C105 1.450 . S N85 C86 1.361 . S N85 C90 1.356 . D C86 N87 1.363 . D C86 N95 1.449 . S N87 C88 1.362 . S C88 N89 1.361 . D N89 C90 1.355 . S C90 H176 1.082 . S C91 C92 1.405 . S C91 C96 1.395 . D C91 H161 1.081 . S C92 C93 1.405 . D C92 C101 1.493 . S C93 C94 1.399 . S C93 H162 1.081 . S C94 N95 1.371 . D C94 H163 1.083 . S N95 C96 1.368 . S C96 H164 1.083 . S C97 N98 1.368 . S C97 C102 1.396 . D C97 H165 1.081 . S N98 C99 1.368 . D N98 C107 1.441 . S C99 C100 1.399 . S C99 H166 1.082 . S C100 C101 1.406 . D C100 H167 1.081 . S C101 C102 1.406 . S C102 H168 1.082 . S C103 N104 1.360 . S C103 N108 1.355 . D C103 N181 1.436 . S N104 C105 1.366 . D C105 N106 1.363 . S N106 C107 1.358 . D C107 N108 1.355 . S C109 C110 1.402 . S C109 C114 1.393 . D C109 H169 1.081 . S C110 C111 1.405 . D C110 C119 1.488 . S C111 C112 1.401 . S C111 H170 1.081 . S C112 N113 1.368 . D C112 H171 1.085 . S N113 C114 1.368 . S C114 H177 1.085 . S C115 N116 1.361 . S C115 C120 1.395 . D C115 H172 1.080 . S N116 C117 1.360 . D C117 C118 1.397 . S C117 H173 1.082 . S C118 C119 1.408 . D C118 H174 1.080 . S C119 C120 1.406 . S C120 H175 1.083 . S C178 C179 1.402 . S C178 C183 1.404 . D C178 C187 1.476 . S C179 C180 1.406 . D C179 H190 1.080 . S C180 N181 1.371 . S C180 H191 1.083 . S N181 C182 1.366 . D C182 C183 1.396 . S C182 H192 1.087 . S C183 H193 1.084 . S N184 C185 1.378 . S N184 C189 1.372 . D N184 C51 1.118 1_655 S C185 C186 1.412 . D C185 H194 1.085 . S C186 C187 1.403 . S C186 H195 1.081 . S C187 C188 1.394 . D C188 C189 1.387 . S C188 H196 1.082 . S C189 H197 1.273 2_646 S H197 C189 1.273 2_656 S