# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yeh, Wen-Yann' _publ_contact_author_email wenyann@mail.nsysu.edu.tw _publ_section_title ; C60-induced alkyne-alkyne coupling and alkyne scission reactions of tungsten tris(diphenylacetylene) complex ; _publ_author_name 'Wen-Yann Yeh' # Attachment '- compound 2.cif' data_a10954 _database_code_depnum_ccdc_archive 'CCDC 790460' #TrackingRef '- compound 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C105 H33 N S2 W' _chemical_formula_sum 'C105 H33 N S2 W' _chemical_formula_weight 1556.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.349(9) _cell_length_b 20.869(14) _cell_length_c 27.148(18) _cell_angle_alpha 110.197(8) _cell_angle_beta 96.216(10) _cell_angle_gamma 91.607(12) _cell_volume 7039(8) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3104 _exptl_absorpt_coefficient_mu 1.757 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5120 _exptl_absorpt_correction_T_max 0.9492 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29781 _diffrn_reflns_av_R_equivalents 0.0922 _diffrn_reflns_av_sigmaI/netI 0.3224 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.02 _reflns_number_total 22544 _reflns_number_gt 8774 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22544 _refine_ls_number_parameters 893 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2403 _refine_ls_R_factor_gt 0.1044 _refine_ls_wR_factor_ref 0.2685 _refine_ls_wR_factor_gt 0.2242 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_restrained_S_all 0.889 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2256(17) 0.2036(11) 0.5550(8) 0.070(6) Uiso 1 1 d . . . C2 C 0.2149(16) 0.1796(10) 0.4920(7) 0.063(6) Uiso 1 1 d . . . H2A H 0.1807 0.2138 0.4804 0.095 Uiso 1 1 calc R . . H2B H 0.1753 0.1355 0.4766 0.095 Uiso 1 1 calc R . . H2C H 0.2822 0.1747 0.4804 0.095 Uiso 1 1 calc R . . C3 C 0.1221(16) 0.1967(10) 0.5779(7) 0.060(6) Uiso 1 1 d . . . C4 C 0.0716(15) 0.1288(10) 0.5604(7) 0.054(5) Uiso 1 1 d . . . C5 C 0.1326(15) 0.0721(10) 0.5504(7) 0.050(5) Uiso 1 1 d . . . C6 C 0.2418(15) 0.0861(10) 0.5635(7) 0.052(5) Uiso 1 1 d . . . C7 C 0.2773(14) 0.1562(9) 0.5798(7) 0.049(5) Uiso 1 1 d . . . C8 C 0.3288(15) 0.1894(9) 0.6322(7) 0.051(5) Uiso 1 1 d . . . C9 C 0.3057(14) 0.2552(9) 0.6726(6) 0.045(5) Uiso 1 1 d . . . C10 C 0.2036(13) 0.2835(8) 0.6701(6) 0.040(4) Uiso 1 1 d . . . C11 C 0.1159(14) 0.2423(9) 0.6269(6) 0.042(4) Uiso 1 1 d . . . C12 C 0.0226(15) 0.2405(10) 0.6478(7) 0.053(5) Uiso 1 1 d . . . C13 C -0.0468(16) 0.1862(10) 0.6237(7) 0.058(5) Uiso 1 1 d . . . C14 C -0.0202(15) 0.1272(10) 0.5796(7) 0.054(5) Uiso 1 1 d . . . C15 C -0.0633(15) 0.0657(10) 0.5840(7) 0.055(5) Uiso 1 1 d . . . C16 C -0.0092(15) 0.0094(10) 0.5734(7) 0.050(5) Uiso 1 1 d . . . C17 C 0.0899(15) 0.0112(9) 0.5563(7) 0.050(5) Uiso 1 1 d . . . C18 C 0.1521(17) -0.0314(11) 0.5762(8) 0.066(6) Uiso 1 1 d . . . C19 C 0.2568(16) -0.0164(10) 0.5931(7) 0.060(6) Uiso 1 1 d . . . C20 C 0.2953(16) 0.0461(10) 0.5869(7) 0.061(6) Uiso 1 1 d . . . C21 C 0.3775(16) 0.0746(10) 0.6298(7) 0.061(6) Uiso 1 1 d . . . C22 C 0.3825(16) 0.1475(10) 0.6554(7) 0.058(5) Uiso 1 1 d . . . C23 C 0.3964(16) 0.1812(11) 0.7119(8) 0.062(6) Uiso 1 1 d . . . C24 C 0.3392(13) 0.2434(9) 0.7223(6) 0.040(4) Uiso 1 1 d . . . C25 C 0.2945(13) 0.2602(8) 0.7685(6) 0.038(4) Uiso 1 1 d . . . C26 C 0.1906(13) 0.2886(8) 0.7647(6) 0.037(4) Uiso 1 1 d . . . C27 C 0.1286(15) 0.2630(9) 0.7979(6) 0.046(5) Uiso 1 1 d . . . C28 C 0.0254(15) 0.2466(10) 0.7832(7) 0.054(5) Uiso 1 1 d . . . C29 C -0.0177(16) 0.2502(10) 0.7365(7) 0.057(5) Uiso 1 1 d . . . C30 C 0.0412(15) 0.2720(9) 0.7041(7) 0.054(5) Uiso 1 1 d . . . C31 C 0.1471(14) 0.2918(9) 0.7192(6) 0.043(5) Uiso 1 1 d . . . C32 C -0.0949(16) 0.1940(10) 0.7097(8) 0.063(6) Uiso 1 1 d . . . C33 C -0.1079(16) 0.1603(10) 0.6562(8) 0.063(6) Uiso 1 1 d . . . C34 C -0.1177(16) 0.0851(10) 0.6295(7) 0.062(6) Uiso 1 1 d . . . C35 C -0.1145(17) 0.0457(11) 0.6628(8) 0.068(6) Uiso 1 1 d . . . C36 C -0.0587(15) -0.0156(10) 0.6509(7) 0.053(5) Uiso 1 1 d . . . C37 C -0.0051(16) -0.0343(10) 0.6068(7) 0.059(5) Uiso 1 1 d . . . C38 C 0.0917(16) -0.0612(10) 0.6082(7) 0.054(5) Uiso 1 1 d . . . C39 C 0.1359(18) -0.0652(11) 0.6555(8) 0.071(6) Uiso 1 1 d . . . C40 C 0.0853(16) -0.0472(10) 0.7008(7) 0.060(6) Uiso 1 1 d . . . C41 C -0.0116(16) -0.0207(10) 0.7004(7) 0.057(5) Uiso 1 1 d . . . C42 C -0.0381(16) 0.0380(10) 0.7438(7) 0.057(5) Uiso 1 1 d . . . C43 C -0.0988(16) 0.0786(10) 0.7216(7) 0.058(5) Uiso 1 1 d . . . C44 C -0.0900(17) 0.1511(11) 0.7442(8) 0.073(6) Uiso 1 1 d . . . C45 C -0.0124(16) 0.1823(10) 0.7906(7) 0.059(5) Uiso 1 1 d . . . C46 C 0.0499(17) 0.1423(11) 0.8097(7) 0.064(6) Uiso 1 1 d . . . C47 C 0.0371(17) 0.0703(11) 0.7875(7) 0.063(6) Uiso 1 1 d . . . C48 C 0.1329(17) 0.0416(11) 0.7881(8) 0.066(6) Uiso 1 1 d . . . C49 C 0.1593(16) -0.0157(10) 0.7464(7) 0.062(6) Uiso 1 1 d . . . C50 C 0.2558(17) -0.0138(11) 0.7274(8) 0.068(6) Uiso 1 1 d . . . C51 C 0.2412(19) -0.0446(11) 0.6716(9) 0.078(7) Uiso 1 1 d . . . C52 C 0.3025(18) -0.0250(11) 0.6412(8) 0.076(7) Uiso 1 1 d . . . C53 C 0.3769(16) 0.0342(10) 0.6660(8) 0.063(6) Uiso 1 1 d . . . C54 C 0.3911(17) 0.0652(11) 0.7200(8) 0.074(7) Uiso 1 1 d . . . C55 C 0.3316(17) 0.0421(11) 0.7530(8) 0.068(6) Uiso 1 1 d . . . C56 C 0.3026(16) 0.0996(10) 0.7953(7) 0.060(6) Uiso 1 1 d . . . C57 C 0.2125(18) 0.1007(11) 0.8135(8) 0.069(6) Uiso 1 1 d . . . C58 C 0.1530(15) 0.1627(9) 0.8269(7) 0.049(5) Uiso 1 1 d . . . C59 C 0.1959(15) 0.2238(9) 0.8193(7) 0.049(5) Uiso 1 1 d . . . C60 C 0.2941(12) 0.2222(8) 0.8024(5) 0.029(4) Uiso 1 1 d . . . C61 C 0.3458(15) 0.1621(10) 0.7920(7) 0.053(5) Uiso 1 1 d . . . C62 C 0.4026(16) 0.1400(11) 0.7436(8) 0.067(6) Uiso 1 1 d . . . C63 C 0.2551(14) 0.4474(9) 0.6642(6) 0.046(5) Uiso 1 1 d . . . C64 C 0.1489(15) 0.4748(9) 0.6599(7) 0.049(5) Uiso 1 1 d . . . C65 C 0.0719(17) 0.4262(11) 0.6295(7) 0.069(6) Uiso 1 1 d . . . H65 H 0.0831 0.3792 0.6135 0.083 Uiso 1 1 calc R . . C66 C -0.0235(19) 0.4517(12) 0.6242(8) 0.077(7) Uiso 1 1 d . . . H66 H -0.0774 0.4204 0.6029 0.093 Uiso 1 1 calc R . . C67 C -0.0441(19) 0.5196(11) 0.6480(8) 0.077(7) Uiso 1 1 d . . . H67 H -0.1097 0.5349 0.6437 0.093 Uiso 1 1 calc R . . C68 C 0.0343(16) 0.5619(10) 0.6772(7) 0.058(5) Uiso 1 1 d . . . H68 H 0.0216 0.6085 0.6944 0.070 Uiso 1 1 calc R . . C69 C 0.1364(16) 0.5432(10) 0.6851(7) 0.061(6) Uiso 1 1 d . . . H69 H 0.1902 0.5751 0.7058 0.073 Uiso 1 1 calc R . . C70 C 0.3111(12) 0.4548(8) 0.7154(6) 0.032(4) Uiso 1 1 d . . . C71 C 0.2641(13) 0.4891(9) 0.7642(6) 0.041(4) Uiso 1 1 d . . . C72 C 0.1664(14) 0.4651(9) 0.7705(6) 0.046(5) Uiso 1 1 d . . . H72 H 0.1314 0.4253 0.7448 0.056 Uiso 1 1 calc R . . C73 C 0.1232(14) 0.5034(9) 0.8170(6) 0.046(5) Uiso 1 1 d . . . H73 H 0.0600 0.4869 0.8227 0.056 Uiso 1 1 calc R . . C74 C 0.1674(15) 0.5603(9) 0.8522(7) 0.054(5) Uiso 1 1 d . . . H74 H 0.1340 0.5850 0.8814 0.065 Uiso 1 1 calc R . . C75 C 0.2600(14) 0.5845(9) 0.8473(7) 0.050(5) Uiso 1 1 d . . . H75 H 0.2932 0.6245 0.8736 0.060 Uiso 1 1 calc R . . C76 C 0.3047(14) 0.5486(9) 0.8027(6) 0.048(5) Uiso 1 1 d . . . H76 H 0.3680 0.5669 0.7987 0.058 Uiso 1 1 calc R . . C77 C 0.4102(13) 0.4317(8) 0.7189(6) 0.040(4) Uiso 1 1 d . . . C78 C 0.4638(14) 0.4395(9) 0.7713(6) 0.042(4) Uiso 1 1 d . . . C79 C 0.4222(13) 0.4122(8) 0.8067(6) 0.036(4) Uiso 1 1 d . . . H79 H 0.3568 0.3892 0.7971 0.043 Uiso 1 1 calc R . . C80 C 0.4744(14) 0.4187(9) 0.8535(7) 0.048(5) Uiso 1 1 d . . . H80 H 0.4464 0.3984 0.8757 0.058 Uiso 1 1 calc R . . C81 C 0.5675(14) 0.4542(9) 0.8699(7) 0.050(5) Uiso 1 1 d . . . H81 H 0.6011 0.4602 0.9041 0.060 Uiso 1 1 calc R . . C82 C 0.6143(15) 0.4821(9) 0.8358(7) 0.051(5) Uiso 1 1 d . . . H82 H 0.6797 0.5050 0.8467 0.061 Uiso 1 1 calc R . . C83 C 0.5644(13) 0.4756(8) 0.7878(6) 0.043(4) Uiso 1 1 d . . . H83 H 0.5944 0.4943 0.7651 0.051 Uiso 1 1 calc R . . C84 C 0.4572(13) 0.4025(8) 0.6698(6) 0.037(4) Uiso 1 1 d . . . C85 C 0.5627(15) 0.3797(10) 0.6731(7) 0.052(5) Uiso 1 1 d . . . C86 C 0.6455(15) 0.4203(10) 0.6699(6) 0.051(5) Uiso 1 1 d . . . H86 H 0.6368 0.4627 0.6648 0.061 Uiso 1 1 calc R . . C87 C 0.7404(15) 0.3964(10) 0.6745(6) 0.052(5) Uiso 1 1 d . . . H87 H 0.7963 0.4237 0.6719 0.063 Uiso 1 1 calc R . . C88 C 0.760(2) 0.3367(14) 0.6826(10) 0.111(9) Uiso 1 1 d . . . H88 H 0.8278 0.3238 0.6857 0.133 Uiso 1 1 calc R . . C89 C 0.683(2) 0.2964(14) 0.6861(9) 0.106(9) Uiso 1 1 d . . . H89 H 0.6952 0.2544 0.6912 0.127 Uiso 1 1 calc R . . C90 C 0.5807(19) 0.3170(12) 0.6821(8) 0.079(7) Uiso 1 1 d . . . H90 H 0.5260 0.2892 0.6853 0.094 Uiso 1 1 calc R . . C91 C 0.4128(14) 0.4218(9) 0.6243(6) 0.046(5) Uiso 1 1 d . . . C92 C 0.4762(12) 0.4023(8) 0.5761(5) 0.028(4) Uiso 1 1 d . . . C93 C 0.5083(13) 0.4562(9) 0.5629(6) 0.041(4) Uiso 1 1 d . . . H93 H 0.4861 0.5007 0.5786 0.050 Uiso 1 1 calc R . . C94 C 0.5791(15) 0.4418(10) 0.5230(7) 0.057(5) Uiso 1 1 d . . . H94 H 0.6045 0.4784 0.5135 0.069 Uiso 1 1 calc R . . C95 C 0.6074(14) 0.3818(9) 0.5007(7) 0.051(5) Uiso 1 1 d . . . H95 H 0.6535 0.3743 0.4753 0.061 Uiso 1 1 calc R . . C96 C 0.5717(15) 0.3288(10) 0.5133(7) 0.056(5) Uiso 1 1 d . . . H96 H 0.5913 0.2842 0.4951 0.068 Uiso 1 1 calc R . . C97 C 0.5053(15) 0.3373(10) 0.5532(7) 0.056(5) Uiso 1 1 d . . . H97 H 0.4830 0.3002 0.5629 0.067 Uiso 1 1 calc R . . C98 C 0.3159(13) 0.4430(8) 0.6212(6) 0.039(4) Uiso 1 1 d . . . C99 C 0.2670(14) 0.4533(9) 0.5717(6) 0.043(5) Uiso 1 1 d . . . C100 C 0.2440(14) 0.5211(9) 0.5779(7) 0.046(5) Uiso 1 1 d . . . H100 H 0.2656 0.5572 0.6104 0.055 Uiso 1 1 calc R . . C101 C 0.1895(16) 0.5351(11) 0.5363(8) 0.068(6) Uiso 1 1 d . . . H101 H 0.1721 0.5802 0.5399 0.082 Uiso 1 1 calc R . . C102 C 0.1625(18) 0.4816(12) 0.4906(9) 0.084(7) Uiso 1 1 d . . . H102 H 0.1249 0.4908 0.4622 0.100 Uiso 1 1 calc R . . C103 C 0.1862(16) 0.4134(11) 0.4819(8) 0.069(6) Uiso 1 1 d . . . H103 H 0.1669 0.3780 0.4488 0.083 Uiso 1 1 calc R . . C104 C 0.2399(15) 0.4002(10) 0.5250(7) 0.057(5) Uiso 1 1 d . . . H104 H 0.2570 0.3551 0.5215 0.068 Uiso 1 1 calc R . . C105 C 0.1756(13) 0.3520(8) 0.1682(6) 0.037(4) Uiso 1 1 d . . . C106 C 0.1123(14) 0.4132(9) 0.1829(6) 0.050(5) Uiso 1 1 d . . . H10A H 0.0451 0.4005 0.1625 0.075 Uiso 1 1 calc R . . H10B H 0.1449 0.4505 0.1750 0.075 Uiso 1 1 calc R . . H10C H 0.1059 0.4282 0.2208 0.075 Uiso 1 1 calc R . . C107 C 0.1441(12) 0.2938(8) 0.1846(5) 0.030(4) Uiso 1 1 d . . . C108 C 0.1437(13) 0.3037(9) 0.2415(6) 0.041(4) Uiso 1 1 d . . . C109 C 0.2186(13) 0.3592(8) 0.2784(6) 0.037(4) Uiso 1 1 d . . . C110 C 0.2973(14) 0.3847(9) 0.2536(6) 0.045(5) Uiso 1 1 d . . . C111 C 0.2832(12) 0.3652(8) 0.1969(6) 0.031(4) Uiso 1 1 d . . . C112 C 0.3593(12) 0.3277(7) 0.1713(5) 0.028(4) Uiso 1 1 d . . . C113 C 0.3467(12) 0.2580(7) 0.1254(5) 0.028(4) Uiso 1 1 d . . . C114 C 0.2493(11) 0.2077(7) 0.1177(5) 0.025(4) Uiso 1 1 d . . . C115 C 0.1625(12) 0.2266(7) 0.1529(5) 0.026(4) Uiso 1 1 d . . . C116 C 0.1342(13) 0.1700(8) 0.1662(6) 0.035(4) Uiso 1 1 d . . . C117 C 0.1950(13) 0.1138(8) 0.1445(6) 0.038(4) Uiso 1 1 d . . . C118 C 0.2682(13) 0.1373(8) 0.1167(6) 0.034(4) Uiso 1 1 d . . . C119 C 0.3617(13) 0.1121(8) 0.1176(6) 0.039(4) Uiso 1 1 d . . . C120 C 0.3871(15) 0.0664(10) 0.1467(7) 0.054(5) Uiso 1 1 d . . . C121 C 0.4916(16) 0.0816(10) 0.1693(7) 0.060(6) Uiso 1 1 d . . . C122 C 0.5297(15) 0.1388(9) 0.1582(7) 0.049(5) Uiso 1 1 d . . . C123 C 0.4525(13) 0.1583(8) 0.1259(6) 0.037(4) Uiso 1 1 d . . . C124 C 0.4436(12) 0.2266(8) 0.1326(6) 0.033(4) Uiso 1 1 d . . . C125 C 0.5108(12) 0.2773(8) 0.1725(5) 0.028(4) Uiso 1 1 d . . . C126 C 0.4588(13) 0.3353(8) 0.1965(6) 0.035(4) Uiso 1 1 d . . . C127 C 0.4819(14) 0.3733(9) 0.2489(6) 0.043(5) Uiso 1 1 d . . . C128 C 0.3983(13) 0.3947(8) 0.2802(6) 0.036(4) Uiso 1 1 d . . . C129 C 0.4213(13) 0.3907(8) 0.3318(6) 0.039(4) Uiso 1 1 d . . . C130 C 0.3461(14) 0.3707(9) 0.3553(7) 0.048(5) Uiso 1 1 d . . . C131 C 0.2414(15) 0.3534(9) 0.3286(7) 0.052(5) Uiso 1 1 d . . . C132 C 0.2030(14) 0.2942(9) 0.3406(6) 0.046(5) Uiso 1 1 d . . . C133 C 0.1368(13) 0.2459(9) 0.3049(6) 0.041(4) Uiso 1 1 d . . . C134 C 0.1080(13) 0.2510(8) 0.2548(6) 0.039(4) Uiso 1 1 d . . . C135 C 0.0982(14) 0.1818(9) 0.2165(6) 0.048(5) Uiso 1 1 d . . . C136 C 0.1281(14) 0.1307(9) 0.2432(6) 0.046(5) Uiso 1 1 d . . . C137 C 0.1817(14) 0.0761(9) 0.2205(6) 0.040(4) Uiso 1 1 d . . . C138 C 0.2105(13) 0.0672(8) 0.1698(6) 0.038(4) Uiso 1 1 d . . . C139 C 0.3068(13) 0.0412(8) 0.1697(6) 0.037(4) Uiso 1 1 d . . . C140 C 0.3429(14) 0.0360(9) 0.2223(6) 0.044(5) Uiso 1 1 d . . . C141 C 0.4402(17) 0.0491(10) 0.2441(8) 0.066(6) Uiso 1 1 d . . . C142 C 0.5179(17) 0.0715(11) 0.2180(8) 0.070(6) Uiso 1 1 d . . . C143 C 0.5851(16) 0.1269(10) 0.2587(8) 0.063(6) Uiso 1 1 d . . . C144 C 0.6276(16) 0.1780(10) 0.2464(7) 0.060(5) Uiso 1 1 d . . . C145 C 0.5976(14) 0.1873(9) 0.1953(6) 0.045(5) Uiso 1 1 d . . . C146 C 0.5862(13) 0.2583(8) 0.2018(6) 0.039(4) Uiso 1 1 d . . . C147 C 0.6104(14) 0.3002(9) 0.2586(6) 0.046(5) Uiso 1 1 d . . . C148 C 0.5582(15) 0.3537(10) 0.2821(7) 0.053(5) Uiso 1 1 d . . . C149 C 0.5230(15) 0.3657(9) 0.3319(7) 0.049(5) Uiso 1 1 d . . . C150 C 0.5402(15) 0.3192(10) 0.3605(7) 0.056(5) Uiso 1 1 d . . . C151 C 0.6015(16) 0.2587(10) 0.3365(7) 0.059(6) Uiso 1 1 d . . . C152 C 0.6306(16) 0.2505(10) 0.2871(7) 0.062(6) Uiso 1 1 d . . . C153 C 0.5619(16) 0.2044(10) 0.3486(7) 0.059(5) Uiso 1 1 d . . . C154 C 0.5506(18) 0.1367(11) 0.3082(8) 0.076(7) Uiso 1 1 d . . . C155 C 0.4641(16) 0.0927(10) 0.3038(7) 0.059(5) Uiso 1 1 d . . . C156 C 0.3822(16) 0.1125(10) 0.3321(7) 0.057(5) Uiso 1 1 d . . . C157 C 0.3966(16) 0.1821(10) 0.3710(7) 0.060(6) Uiso 1 1 d . . . C158 C 0.4748(16) 0.2230(10) 0.3772(7) 0.056(5) Uiso 1 1 d . . . C159 C 0.4647(16) 0.2961(10) 0.3860(7) 0.056(5) Uiso 1 1 d . . . C160 C 0.3700(17) 0.3237(11) 0.3828(7) 0.063(6) Uiso 1 1 d . . . C161 C 0.2819(14) 0.2765(9) 0.3767(6) 0.046(5) Uiso 1 1 d . . . C162 C 0.2915(15) 0.2067(10) 0.3697(7) 0.050(5) Uiso 1 1 d . . . C163 C 0.2198(15) 0.1546(10) 0.3285(7) 0.051(5) Uiso 1 1 d . . . C164 C 0.2770(17) 0.0959(11) 0.3071(8) 0.065(6) Uiso 1 1 d . . . C165 C 0.2610(16) 0.0576(10) 0.2529(7) 0.057(5) Uiso 1 1 d . . . C166 C 0.1432(14) 0.1744(9) 0.2996(6) 0.045(5) Uiso 1 1 d . . . C167 C 0.3314(12) 0.2026(8) -0.0152(5) 0.028(4) Uiso 1 1 d . . . C168 C 0.4370(11) 0.1778(7) -0.0241(5) 0.025(4) Uiso 1 1 d . . . C169 C 0.5219(13) 0.2034(8) 0.0128(6) 0.036(4) Uiso 1 1 d . . . H169 H 0.5163 0.2359 0.0468 0.043 Uiso 1 1 calc R . . C170 C 0.6178(15) 0.1797(9) -0.0012(7) 0.052(5) Uiso 1 1 d . . . H170 H 0.6754 0.1954 0.0246 0.062 Uiso 1 1 calc R . . C171 C 0.6297(17) 0.1356(10) -0.0503(7) 0.066(6) Uiso 1 1 d . . . H171 H 0.6942 0.1209 -0.0591 0.079 Uiso 1 1 calc R . . C172 C 0.5447(15) 0.1132(10) -0.0864(7) 0.057(5) Uiso 1 1 d . . . H172 H 0.5519 0.0824 -0.1208 0.068 Uiso 1 1 calc R . . C173 C 0.4472(14) 0.1335(8) -0.0755(6) 0.043(4) Uiso 1 1 d . . . H173 H 0.3904 0.1178 -0.1019 0.052 Uiso 1 1 calc R . . C174 C 0.3225(13) 0.2787(8) -0.0018(6) 0.034(4) Uiso 1 1 d . . . C175 C 0.4146(12) 0.3247(7) 0.0005(5) 0.026(4) Uiso 1 1 d . . . C176 C 0.4549(13) 0.3742(8) 0.0460(6) 0.039(4) Uiso 1 1 d . . . H176 H 0.4244 0.3823 0.0775 0.047 Uiso 1 1 calc R . . C177 C 0.5442(16) 0.4144(11) 0.0464(8) 0.068(6) Uiso 1 1 d . . . H177 H 0.5732 0.4493 0.0782 0.081 Uiso 1 1 calc R . . C178 C 0.5869(16) 0.4026(10) 0.0015(7) 0.061(6) Uiso 1 1 d . . . H178 H 0.6466 0.4288 0.0021 0.073 Uiso 1 1 calc R . . C179 C 0.5458(14) 0.3537(9) -0.0443(7) 0.048(5) Uiso 1 1 d . . . H179 H 0.5769 0.3462 -0.0755 0.058 Uiso 1 1 calc R . . C180 C 0.4545(12) 0.3125(8) -0.0464(6) 0.036(4) Uiso 1 1 d . . . H180 H 0.4240 0.2788 -0.0785 0.043 Uiso 1 1 calc R . . C181 C 0.2219(11) 0.2981(7) -0.0148(5) 0.016(3) Uiso 1 1 d . . . C182 C 0.2041(13) 0.3690(9) -0.0152(6) 0.041(4) Uiso 1 1 d . . . C183 C 0.2316(13) 0.3817(8) -0.0618(6) 0.036(4) Uiso 1 1 d . . . H183 H 0.2640 0.3488 -0.0877 0.043 Uiso 1 1 calc R . . C184 C 0.2082(14) 0.4444(9) -0.0666(7) 0.045(5) Uiso 1 1 d . . . H184 H 0.2209 0.4530 -0.0976 0.055 Uiso 1 1 calc R . . C185 C 0.1667(15) 0.4944(11) -0.0272(7) 0.064(6) Uiso 1 1 d . . . H185 H 0.1543 0.5370 -0.0312 0.076 Uiso 1 1 calc R . . C186 C 0.1428(14) 0.4832(10) 0.0183(7) 0.054(5) Uiso 1 1 d . . . H186 H 0.1122 0.5166 0.0447 0.065 Uiso 1 1 calc R . . C187 C 0.1674(14) 0.4173(9) 0.0231(7) 0.053(5) Uiso 1 1 d . . . H187 H 0.1567 0.4091 0.0545 0.064 Uiso 1 1 calc R . . C188 C 0.1363(12) 0.2551(8) -0.0193(5) 0.031(4) Uiso 1 1 d . . . C189 C 0.0317(12) 0.2780(7) -0.0273(5) 0.026(4) Uiso 1 1 d . . . C190 C -0.0015(14) 0.2926(8) -0.0721(6) 0.042(4) Uiso 1 1 d . . . H190 H 0.0449 0.2922 -0.0964 0.050 Uiso 1 1 calc R . . C191 C -0.0995(16) 0.3080(10) -0.0827(8) 0.066(6) Uiso 1 1 d . . . H191 H -0.1226 0.3153 -0.1145 0.079 Uiso 1 1 calc R . . C192 C -0.1602(16) 0.3120(10) -0.0458(7) 0.062(6) Uiso 1 1 d . . . H192 H -0.2275 0.3225 -0.0537 0.075 Uiso 1 1 calc R . . C193 C -0.1396(14) 0.3035(9) -0.0008(7) 0.050(5) Uiso 1 1 d . . . H193 H -0.1875 0.3100 0.0237 0.059 Uiso 1 1 calc R . . C194 C -0.0403(13) 0.2837(8) 0.0097(6) 0.038(4) Uiso 1 1 d . . . H194 H -0.0216 0.2743 0.0412 0.045 Uiso 1 1 calc R . . C195 C 0.1481(12) 0.1887(7) -0.0128(5) 0.025(4) Uiso 1 1 d . . . C196 C 0.0540(12) 0.1378(7) -0.0211(5) 0.028(4) Uiso 1 1 d . . . C197 C -0.0144(12) 0.1232(8) -0.0665(6) 0.035(4) Uiso 1 1 d . . . H197 H -0.0023 0.1424 -0.0926 0.042 Uiso 1 1 calc R . . C198 C -0.1027(12) 0.0792(8) -0.0740(6) 0.033(4) Uiso 1 1 d . . . H198 H -0.1482 0.0668 -0.1057 0.040 Uiso 1 1 calc R . . C199 C -0.1205(14) 0.0557(8) -0.0350(6) 0.043(5) Uiso 1 1 d . . . H199 H -0.1805 0.0277 -0.0393 0.052 Uiso 1 1 calc R . . C200 C -0.0556(15) 0.0707(9) 0.0098(7) 0.056(5) Uiso 1 1 d . . . H200 H -0.0682 0.0521 0.0361 0.067 Uiso 1 1 calc R . . C201 C 0.0284(13) 0.1130(8) 0.0165(6) 0.043(4) Uiso 1 1 d . . . H201 H 0.0714 0.1258 0.0491 0.051 Uiso 1 1 calc R . . C202 C 0.2480(12) 0.1584(8) -0.0212(5) 0.031(4) Uiso 1 1 d . . . C203 C 0.2583(11) 0.0828(7) -0.0360(5) 0.019(3) Uiso 1 1 d . . . C204 C 0.2022(12) 0.0394(8) -0.0810(5) 0.032(4) Uiso 1 1 d . . . H204 H 0.1520 0.0568 -0.0996 0.038 Uiso 1 1 calc R . . C205 C 0.2185(14) -0.0323(9) -0.1003(6) 0.044(5) Uiso 1 1 d . . . H205 H 0.1791 -0.0626 -0.1313 0.053 Uiso 1 1 calc R . . C206 C 0.2918(13) -0.0563(9) -0.0733(6) 0.041(4) Uiso 1 1 d . . . H206 H 0.3026 -0.1037 -0.0860 0.049 Uiso 1 1 calc R . . C207 C 0.3512(13) -0.0133(8) -0.0280(6) 0.037(4) Uiso 1 1 d . . . H207 H 0.4023 -0.0303 -0.0095 0.045 Uiso 1 1 calc R . . C208 C 0.3316(12) 0.0580(8) -0.0103(6) 0.033(4) Uiso 1 1 d . . . H208 H 0.3713 0.0887 0.0204 0.039 Uiso 1 1 calc R . . C209 C 0.8634(17) 0.2496(11) 0.1637(9) 0.069(6) Uiso 1 1 d . . . C210 C 0.658(3) 0.206(2) 0.8149(12) 0.147(12) Uiso 1 1 d . . . S1 S 0.8669(9) 0.2277(5) 0.1124(4) 0.162(4) Uiso 1 1 d . . . S2 S 0.8562(17) 0.2670(11) 0.2207(8) 0.335(10) Uiso 1 1 d . . . S3 S 0.7097(11) 0.1476(7) 0.8225(5) 0.210(5) Uiso 1 1 d . . . S4 S 0.6386(10) 0.2766(7) 0.8114(5) 0.203(5) Uiso 1 1 d . . . W1 W 0.30532(6) 0.34070(4) 0.64044(3) 0.0471(3) Uani 1 1 d . . . W2 W 0.23320(5) 0.26304(3) 0.05953(2) 0.0283(2) Uani 1 1 d . . . N1 N 0.2686(11) 0.2749(7) 0.5794(5) 0.047(4) Uani 1 1 d . . . N2 N 0.1833(10) 0.3252(6) 0.1101(5) 0.035(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.0499(6) 0.0503(6) 0.0472(5) 0.0230(4) 0.0113(4) 0.0061(5) W2 0.0274(4) 0.0317(4) 0.0273(4) 0.0131(3) 0.0015(3) -0.0005(3) N1 0.051(11) 0.052(10) 0.039(8) 0.014(7) 0.017(7) -0.007(8) N2 0.035(9) 0.019(7) 0.067(9) 0.023(7) 0.037(7) 0.020(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.47(2) . ? C1 C7 1.52(3) . ? C1 C2 1.60(2) . ? C1 C3 1.60(3) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C11 1.36(2) . ? C3 C4 1.45(2) . ? C4 C14 1.39(2) . ? C4 C5 1.42(3) . ? C5 C17 1.45(2) . ? C5 C6 1.46(2) . ? C6 C20 1.38(3) . ? C6 C7 1.42(2) . ? C7 C8 1.43(2) . ? C8 C22 1.41(3) . ? C8 C9 1.50(2) . ? C9 C24 1.48(2) . ? C9 C10 1.50(2) . ? C9 W1 2.240(18) . ? C10 C11 1.56(2) . ? C10 C31 1.56(2) . ? C10 W1 2.174(16) . ? C11 C12 1.43(2) . ? C12 C13 1.37(2) . ? C12 C30 1.43(2) . ? C13 C14 1.47(2) . ? C13 C33 1.48(2) . ? C14 C15 1.44(2) . ? C15 C16 1.36(3) . ? C15 C34 1.44(2) . ? C16 C17 1.45(2) . ? C16 C37 1.49(2) . ? C17 C18 1.43(3) . ? C18 C19 1.41(3) . ? C18 C38 1.51(2) . ? C19 C52 1.45(3) . ? C19 C20 1.46(3) . ? C20 C21 1.46(3) . ? C21 C22 1.43(3) . ? C21 C53 1.50(3) . ? C22 C23 1.44(2) . ? C23 C62 1.41(3) . ? C23 C24 1.48(3) . ? C24 C25 1.39(2) . ? C25 C60 1.41(2) . ? C25 C26 1.53(2) . ? C26 C31 1.33(2) . ? C26 C27 1.50(2) . ? C27 C28 1.39(2) . ? C27 C59 1.44(3) . ? C28 C29 1.36(2) . ? C28 C45 1.51(2) . ? C29 C30 1.42(2) . ? C29 C32 1.47(2) . ? C30 C31 1.44(2) . ? C32 C33 1.37(2) . ? C32 C44 1.50(3) . ? C33 C34 1.48(3) . ? C34 C35 1.41(3) . ? C35 C36 1.46(3) . ? C35 C43 1.49(2) . ? C36 C37 1.41(2) . ? C36 C41 1.46(2) . ? C37 C38 1.42(3) . ? C38 C39 1.39(3) . ? C39 C40 1.41(3) . ? C39 C51 1.43(3) . ? C40 C41 1.42(3) . ? C40 C49 1.44(2) . ? C41 C42 1.46(2) . ? C42 C47 1.42(2) . ? C42 C43 1.42(3) . ? C43 C44 1.42(3) . ? C44 C45 1.48(3) . ? C45 C46 1.38(3) . ? C46 C58 1.41(3) . ? C46 C47 1.41(3) . ? C47 C48 1.43(3) . ? C48 C49 1.42(3) . ? C48 C57 1.52(3) . ? C49 C50 1.44(3) . ? C50 C51 1.41(3) . ? C50 C55 1.45(3) . ? C51 C52 1.37(3) . ? C52 C53 1.48(3) . ? C53 C54 1.37(2) . ? C54 C55 1.45(3) . ? C54 C62 1.46(3) . ? C55 C56 1.44(3) . ? C56 C57 1.35(3) . ? C56 C61 1.45(2) . ? C57 C58 1.50(3) . ? C58 C59 1.47(2) . ? C59 C60 1.43(2) . ? C60 C61 1.41(2) . ? C61 C62 1.53(3) . ? C63 C70 1.46(2) . ? C63 C98 1.47(2) . ? C63 C64 1.55(3) . ? C63 W1 2.239(19) . ? C64 C69 1.38(2) . ? C64 C65 1.39(2) . ? C65 C66 1.41(3) . ? C65 H65 0.9500 . ? C66 C67 1.39(3) . ? C66 H66 0.9500 . ? C67 C68 1.34(2) . ? C67 H67 0.9500 . ? C68 C69 1.44(3) . ? C68 H68 0.9500 . ? C69 H69 0.9500 . ? C70 C77 1.43(2) . ? C70 C71 1.49(2) . ? C70 W1 2.535(14) . ? C71 C76 1.37(2) . ? C71 C72 1.43(2) . ? C72 C73 1.43(2) . ? C72 H72 0.9500 . ? C73 C74 1.31(2) . ? C73 H73 0.9500 . ? C74 C75 1.36(2) . ? C74 H74 0.9500 . ? C75 C76 1.39(2) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C78 1.47(2) . ? C77 C84 1.48(2) . ? C77 W1 2.553(15) . ? C78 C79 1.43(2) . ? C78 C83 1.47(2) . ? C79 C80 1.34(2) . ? C79 H79 0.9500 . ? C80 C81 1.38(2) . ? C80 H80 0.9500 . ? C81 C82 1.44(2) . ? C81 H81 0.9500 . ? C82 C83 1.36(2) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 C91 1.50(2) . ? C84 C85 1.50(2) . ? C84 W1 2.281(16) . ? C85 C86 1.40(2) . ? C85 C90 1.43(3) . ? C86 C87 1.38(3) . ? C86 H86 0.9500 . ? C87 C88 1.37(3) . ? C87 H87 0.9500 . ? C88 C89 1.35(3) . ? C88 H88 0.9500 . ? C89 C90 1.44(3) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C98 1.38(2) . ? C91 C92 1.58(2) . ? C91 W1 2.373(17) . ? C92 C93 1.37(2) . ? C92 C97 1.37(2) . ? C93 C94 1.47(2) . ? C93 H93 0.9500 . ? C94 C95 1.28(2) . ? C94 H94 0.9500 . ? C95 C96 1.36(2) . ? C95 H95 0.9500 . ? C96 C97 1.44(2) . ? C96 H96 0.9500 . ? C97 H97 0.9500 . ? C98 C99 1.52(2) . ? C98 W1 2.371(17) . ? C99 C104 1.37(2) . ? C99 C100 1.41(2) . ? C100 C101 1.40(3) . ? C100 H100 0.9500 . ? C101 C102 1.36(2) . ? C101 H101 0.9500 . ? C102 C103 1.41(3) . ? C102 H102 0.9500 . ? C103 C104 1.42(3) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C107 1.49(2) . ? C105 N2 1.498(18) . ? C105 C106 1.51(2) . ? C105 C111 1.53(2) . ? C106 H10A 0.9800 . ? C106 H10B 0.9800 . ? C106 H10C 0.9800 . ? C107 C115 1.41(2) . ? C107 C108 1.49(2) . ? C108 C134 1.36(2) . ? C108 C109 1.50(2) . ? C109 C131 1.41(2) . ? C109 C110 1.49(2) . ? C110 C128 1.43(2) . ? C110 C111 1.44(2) . ? C111 C112 1.40(2) . ? C112 C126 1.40(2) . ? C112 C113 1.545(19) . ? C113 C124 1.49(2) . ? C113 C114 1.598(19) . ? C113 W2 2.248(16) . ? C114 C118 1.49(2) . ? C114 C115 1.56(2) . ? C114 W2 2.253(15) . ? C115 C116 1.40(2) . ? C116 C117 1.44(2) . ? C116 C135 1.44(2) . ? C117 C138 1.38(2) . ? C117 C118 1.47(2) . ? C118 C119 1.37(2) . ? C119 C120 1.46(2) . ? C119 C123 1.47(2) . ? C120 C121 1.44(3) . ? C120 C139 1.47(2) . ? C121 C142 1.42(3) . ? C121 C122 1.42(2) . ? C122 C145 1.38(2) . ? C122 C123 1.44(2) . ? C123 C124 1.38(2) . ? C124 C125 1.429(19) . ? C125 C146 1.37(2) . ? C125 C126 1.40(2) . ? C126 C127 1.36(2) . ? C127 C148 1.45(3) . ? C127 C128 1.46(2) . ? C128 C129 1.43(2) . ? C129 C130 1.37(2) . ? C129 C149 1.47(2) . ? C130 C160 1.45(3) . ? C130 C131 1.48(2) . ? C131 C132 1.47(2) . ? C132 C133 1.35(2) . ? C132 C161 1.50(2) . ? C133 C134 1.41(2) . ? C133 C166 1.45(2) . ? C134 C135 1.45(2) . ? C135 C136 1.52(2) . ? C136 C137 1.36(2) . ? C136 C166 1.48(2) . ? C137 C138 1.42(2) . ? C137 C165 1.45(3) . ? C138 C139 1.41(2) . ? C139 C140 1.50(2) . ? C140 C141 1.35(2) . ? C140 C165 1.43(2) . ? C141 C142 1.47(3) . ? C141 C155 1.55(2) . ? C142 C143 1.49(2) . ? C143 C144 1.35(2) . ? C143 C154 1.42(3) . ? C144 C145 1.48(2) . ? C144 C152 1.53(2) . ? C145 C146 1.44(2) . ? C146 C147 1.48(2) . ? C147 C148 1.34(2) . ? C147 C152 1.51(3) . ? C148 C149 1.42(2) . ? C149 C150 1.45(2) . ? C150 C159 1.44(2) . ? C150 C151 1.51(3) . ? C151 C152 1.39(2) . ? C151 C153 1.39(2) . ? C153 C154 1.45(3) . ? C153 C158 1.46(3) . ? C154 C155 1.42(3) . ? C155 C156 1.39(3) . ? C156 C157 1.46(2) . ? C156 C164 1.47(3) . ? C157 C158 1.29(2) . ? C157 C162 1.51(3) . ? C158 C159 1.47(3) . ? C159 C160 1.41(3) . ? C160 C161 1.47(2) . ? C161 C162 1.41(2) . ? C162 C163 1.49(2) . ? C163 C166 1.38(2) . ? C163 C164 1.44(3) . ? C164 C165 1.40(2) . ? C167 C202 1.384(19) . ? C167 C174 1.51(2) . ? C167 C168 1.53(2) . ? C167 W2 2.516(14) . ? C168 C169 1.39(2) . ? C168 C173 1.405(19) . ? C169 C170 1.43(2) . ? C169 H169 0.9500 . ? C170 C171 1.36(2) . ? C170 H170 0.9500 . ? C171 C172 1.37(2) . ? C171 H171 0.9500 . ? C172 C173 1.41(2) . ? C172 H172 0.9500 . ? C173 H173 0.9500 . ? C174 C181 1.46(2) . ? C174 C175 1.52(2) . ? C174 W2 2.255(15) . ? C175 C176 1.351(19) . ? C175 C180 1.379(19) . ? C176 C177 1.44(2) . ? C176 H176 0.9500 . ? C177 C178 1.35(2) . ? C177 H177 0.9500 . ? C178 C179 1.35(2) . ? C178 H178 0.9500 . ? C179 C180 1.46(2) . ? C179 H179 0.9500 . ? C180 H180 0.9500 . ? C181 C188 1.399(19) . ? C181 C182 1.51(2) . ? C181 W2 2.363(13) . ? C182 C187 1.32(2) . ? C182 C183 1.46(2) . ? C183 C184 1.40(2) . ? C183 H183 0.9500 . ? C184 C185 1.39(2) . ? C184 H184 0.9500 . ? C185 C186 1.40(2) . ? C185 H185 0.9500 . ? C186 C187 1.47(2) . ? C186 H186 0.9500 . ? C187 H187 0.9500 . ? C188 C195 1.47(2) . ? C188 C189 1.51(2) . ? C188 W2 2.329(15) . ? C189 C190 1.38(2) . ? C189 C194 1.44(2) . ? C190 C191 1.38(3) . ? C190 H190 0.9500 . ? C191 C192 1.34(2) . ? C191 H191 0.9500 . ? C192 C193 1.30(2) . ? C192 H192 0.9500 . ? C193 C194 1.43(2) . ? C193 H193 0.9500 . ? C194 H194 0.9500 . ? C195 C202 1.50(2) . ? C195 C196 1.568(19) . ? C195 W2 2.206(13) . ? C196 C201 1.36(2) . ? C196 C197 1.39(2) . ? C197 C198 1.43(2) . ? C197 H197 0.9500 . ? C198 C199 1.35(2) . ? C198 H198 0.9500 . ? C199 C200 1.35(2) . ? C199 H199 0.9500 . ? C200 C201 1.36(2) . ? C200 H200 0.9500 . ? C201 H201 0.9500 . ? C202 C203 1.50(2) . ? C202 W2 2.534(14) . ? C203 C208 1.36(2) . ? C203 C204 1.370(18) . ? C204 C205 1.44(2) . ? C204 H204 0.9500 . ? C205 C206 1.37(2) . ? C205 H205 0.9500 . ? C206 C207 1.39(2) . ? C206 H206 0.9500 . ? C207 C208 1.44(2) . ? C207 H207 0.9500 . ? C208 H208 0.9500 . ? C209 S1 1.31(2) . ? C209 S2 1.48(2) . ? C210 S3 1.49(4) . ? C210 S4 1.53(4) . ? W1 N1 1.756(13) . ? W2 N2 1.740(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C7 112.4(17) . . ? N1 C1 C2 110.9(16) . . ? C7 C1 C2 116.4(17) . . ? N1 C1 C3 108.8(16) . . ? C7 C1 C3 93.0(15) . . ? C2 C1 C3 114.0(17) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C11 C3 C4 120.9(17) . . ? C11 C3 C1 114.8(16) . . ? C4 C3 C1 116.7(17) . . ? C14 C4 C5 121.0(18) . . ? C14 C4 C3 113.6(18) . . ? C5 C4 C3 117.8(18) . . ? C4 C5 C17 116.6(18) . . ? C4 C5 C6 118.0(16) . . ? C17 C5 C6 116.8(18) . . ? C20 C6 C7 116.5(18) . . ? C20 C6 C5 118.6(17) . . ? C7 C6 C5 115.6(18) . . ? C6 C7 C8 119.4(17) . . ? C6 C7 C1 120.3(18) . . ? C8 C7 C1 115.0(17) . . ? C22 C8 C7 116.6(17) . . ? C22 C8 C9 112.3(16) . . ? C7 C8 C9 127.5(19) . . ? C24 C9 C8 101.1(16) . . ? C24 C9 C10 115.1(14) . . ? C8 C9 C10 121.7(15) . . ? C24 C9 W1 139.1(12) . . ? C8 C9 W1 111.4(12) . . ? C10 C9 W1 67.7(10) . . ? C9 C10 C11 120.6(14) . . ? C9 C10 C31 114.7(15) . . ? C11 C10 C31 97.1(13) . . ? C9 C10 W1 72.5(10) . . ? C11 C10 W1 112.3(10) . . ? C31 C10 W1 140.8(11) . . ? C3 C11 C12 116.7(16) . . ? C3 C11 C10 128.3(17) . . ? C12 C11 C10 112.8(14) . . ? C13 C12 C11 119.7(17) . . ? C13 C12 C30 121.9(17) . . ? C11 C12 C30 108.1(16) . . ? C12 C13 C14 119.4(18) . . ? C12 C13 C33 119.8(16) . . ? C14 C13 C33 108.4(16) . . ? C4 C14 C15 121.6(19) . . ? C4 C14 C13 120.2(17) . . ? C15 C14 C13 108.3(16) . . ? C16 C15 C14 119.4(19) . . ? C16 C15 C34 119.5(19) . . ? C14 C15 C34 108.0(17) . . ? C15 C16 C17 119.8(17) . . ? C15 C16 C37 122.2(17) . . ? C17 C16 C37 107.1(18) . . ? C18 C17 C5 121.0(19) . . ? C18 C17 C16 108.5(17) . . ? C5 C17 C16 121.2(18) . . ? C19 C18 C17 123.5(19) . . ? C19 C18 C38 117.3(19) . . ? C17 C18 C38 108.8(19) . . ? C18 C19 C52 120.9(19) . . ? C18 C19 C20 113(2) . . ? C52 C19 C20 112.8(18) . . ? C6 C20 C21 122.5(19) . . ? C6 C20 C19 126(2) . . ? C21 C20 C19 105.3(18) . . ? C22 C21 C20 115(2) . . ? C22 C21 C53 115.4(17) . . ? C20 C21 C53 108.2(17) . . ? C8 C22 C21 121.5(18) . . ? C8 C22 C23 108.7(18) . . ? C21 C22 C23 123.5(19) . . ? C62 C23 C22 117.9(19) . . ? C62 C23 C24 124.9(18) . . ? C22 C23 C24 105.7(18) . . ? C25 C24 C23 113.5(16) . . ? C25 C24 C9 129.3(18) . . ? C23 C24 C9 111.1(15) . . ? C24 C25 C60 126.4(17) . . ? C24 C25 C26 114.2(15) . . ? C60 C25 C26 107.9(14) . . ? C31 C26 C27 119.4(16) . . ? C31 C26 C25 120.9(15) . . ? C27 C26 C25 106.6(15) . . ? C28 C27 C59 124.5(17) . . ? C28 C27 C26 120.7(16) . . ? C59 C27 C26 104.4(16) . . ? C29 C28 C27 118.9(17) . . ? C29 C28 C45 111.0(17) . . ? C27 C28 C45 114.4(18) . . ? C28 C29 C30 120.5(19) . . ? C28 C29 C32 111.3(18) . . ? C30 C29 C32 117.1(16) . . ? C29 C30 C12 120.0(16) . . ? C29 C30 C31 121.8(17) . . ? C12 C30 C31 108.9(16) . . ? C26 C31 C30 118.5(15) . . ? C26 C31 C10 124.2(17) . . ? C30 C31 C10 111.7(14) . . ? C33 C32 C29 123.1(18) . . ? C33 C32 C44 117.2(18) . . ? C29 C32 C44 104.3(17) . . ? C32 C33 C34 125.4(19) . . ? C32 C33 C13 117.8(17) . . ? C34 C33 C13 105.1(16) . . ? C35 C34 C15 120(2) . . ? C35 C34 C33 116.4(17) . . ? C15 C34 C33 110.1(18) . . ? C34 C35 C36 120.5(19) . . ? C34 C35 C43 121.5(18) . . ? C36 C35 C43 105.6(18) . . ? C37 C36 C41 119(2) . . ? C37 C36 C35 119.3(19) . . ? C41 C36 C35 109.0(17) . . ? C36 C37 C38 122.0(19) . . ? C36 C37 C16 118.2(19) . . ? C38 C37 C16 109.6(17) . . ? C39 C38 C37 118.4(18) . . ? C39 C38 C18 120.2(19) . . ? C37 C38 C18 106.0(18) . . ? C38 C39 C40 122(2) . . ? C38 C39 C51 118.6(19) . . ? C40 C39 C51 108.8(19) . . ? C39 C40 C41 121(2) . . ? C39 C40 C49 108(2) . . ? C41 C40 C49 118.6(18) . . ? C40 C41 C36 117.9(17) . . ? C40 C41 C42 122.5(18) . . ? C36 C41 C42 107.9(19) . . ? C47 C42 C43 119.8(18) . . ? C47 C42 C41 118(2) . . ? C43 C42 C41 107.9(17) . . ? C44 C43 C42 121.2(19) . . ? C44 C43 C35 118.7(19) . . ? C42 C43 C35 109.6(18) . . ? C43 C44 C45 117(2) . . ? C43 C44 C32 120.8(18) . . ? C45 C44 C32 109.8(18) . . ? C46 C45 C44 121.1(19) . . ? C46 C45 C28 123.0(19) . . ? C44 C45 C28 103.2(17) . . ? C45 C46 C58 120.7(19) . . ? C45 C46 C47 121(2) . . ? C58 C46 C47 110(2) . . ? C46 C47 C42 120(2) . . ? C46 C47 C48 110.0(19) . . ? C42 C47 C48 118.5(19) . . ? C49 C48 C47 124(2) . . ? C49 C48 C57 117.3(19) . . ? C47 C48 C57 107.3(19) . . ? C48 C49 C50 119.7(18) . . ? C48 C49 C40 118(2) . . ? C50 C49 C40 107.4(17) . . ? C51 C50 C49 108.1(19) . . ? C51 C50 C55 120.3(19) . . ? C49 C50 C55 122.0(19) . . ? C52 C51 C50 121(2) . . ? C52 C51 C39 124(2) . . ? C50 C51 C39 108(2) . . ? C51 C52 C19 119(2) . . ? C51 C52 C53 119.9(19) . . ? C19 C52 C53 104.8(19) . . ? C54 C53 C52 119.6(18) . . ? C54 C53 C21 121.9(19) . . ? C52 C53 C21 108.2(18) . . ? C53 C54 C55 121.0(19) . . ? C53 C54 C62 120(2) . . ? C55 C54 C62 106.4(18) . . ? C56 C55 C50 116.7(19) . . ? C56 C55 C54 110.7(18) . . ? C50 C55 C54 118.1(18) . . ? C57 C56 C55 123.0(19) . . ? C57 C56 C61 119(2) . . ? C55 C56 C61 108.9(17) . . ? C56 C57 C58 122.2(19) . . ? C56 C57 C48 121.0(19) . . ? C58 C57 C48 104.0(19) . . ? C46 C58 C59 119.1(18) . . ? C46 C58 C57 109.1(17) . . ? C59 C58 C57 117.7(17) . . ? C60 C59 C27 113.2(16) . . ? C60 C59 C58 118.7(17) . . ? C27 C59 C58 118.1(17) . . ? C61 C60 C25 120.3(15) . . ? C61 C60 C59 119.7(15) . . ? C25 C60 C59 107.9(16) . . ? C60 C61 C56 122.9(18) . . ? C60 C61 C62 118.3(17) . . ? C56 C61 C62 105.8(17) . . ? C23 C62 C54 121.3(19) . . ? C23 C62 C61 117(2) . . ? C54 C62 C61 108.2(18) . . ? C70 C63 C98 116.4(16) . . ? C70 C63 C64 121.5(15) . . ? C98 C63 C64 116.7(15) . . ? C70 C63 W1 83.7(11) . . ? C98 C63 W1 76.3(10) . . ? C64 C63 W1 131.4(12) . . ? C69 C64 C65 125(2) . . ? C69 C64 C63 119.6(17) . . ? C65 C64 C63 115.6(18) . . ? C64 C65 C66 115(2) . . ? C64 C65 H65 122.3 . . ? C66 C65 H65 122.3 . . ? C67 C66 C65 124(2) . . ? C67 C66 H66 117.8 . . ? C65 C66 H66 117.8 . . ? C68 C67 C66 116(2) . . ? C68 C67 H67 122.1 . . ? C66 C67 H67 122.1 . . ? C67 C68 C69 126(2) . . ? C67 C68 H68 117.1 . . ? C69 C68 H68 117.1 . . ? C64 C69 C68 113.9(19) . . ? C64 C69 H69 123.0 . . ? C68 C69 H69 123.0 . . ? C77 C70 C63 121.0(14) . . ? C77 C70 C71 120.2(14) . . ? C63 C70 C71 118.8(16) . . ? C77 C70 W1 74.4(9) . . ? C63 C70 W1 61.4(9) . . ? C71 C70 W1 140.9(11) . . ? C76 C71 C72 115.7(16) . . ? C76 C71 C70 123.1(15) . . ? C72 C71 C70 120.8(14) . . ? C73 C72 C71 117.6(15) . . ? C73 C72 H72 121.2 . . ? C71 C72 H72 121.2 . . ? C74 C73 C72 122.7(17) . . ? C74 C73 H73 118.6 . . ? C72 C73 H73 118.6 . . ? C73 C74 C75 121.1(19) . . ? C73 C74 H74 119.4 . . ? C75 C74 H74 119.4 . . ? C74 C75 C76 117.9(17) . . ? C74 C75 H75 121.1 . . ? C76 C75 H75 121.1 . . ? C71 C76 C75 124.9(17) . . ? C71 C76 H76 117.6 . . ? C75 C76 H76 117.6 . . ? C70 C77 C78 119.4(14) . . ? C70 C77 C84 118.6(15) . . ? C78 C77 C84 122.0(16) . . ? C70 C77 W1 73.0(9) . . ? C78 C77 W1 139.5(12) . . ? C84 C77 W1 62.4(8) . . ? C79 C78 C83 118.1(15) . . ? C79 C78 C77 122.4(15) . . ? C83 C78 C77 119.5(14) . . ? C80 C79 C78 120.7(16) . . ? C80 C79 H79 119.6 . . ? C78 C79 H79 119.6 . . ? C79 C80 C81 121.6(17) . . ? C79 C80 H80 119.2 . . ? C81 C80 H80 119.2 . . ? C80 C81 C82 120.4(17) . . ? C80 C81 H81 119.8 . . ? C82 C81 H81 119.8 . . ? C83 C82 C81 119.7(17) . . ? C83 C82 H82 120.2 . . ? C81 C82 H82 120.2 . . ? C82 C83 C78 119.5(16) . . ? C82 C83 H83 120.2 . . ? C78 C83 H83 120.2 . . ? C77 C84 C91 115.1(16) . . ? C77 C84 C85 119.2(15) . . ? C91 C84 C85 121.7(15) . . ? C77 C84 W1 82.6(10) . . ? C91 C84 W1 74.6(9) . . ? C85 C84 W1 130.8(12) . . ? C86 C85 C90 119(2) . . ? C86 C85 C84 121.1(19) . . ? C90 C85 C84 120.1(18) . . ? C87 C86 C85 118(2) . . ? C87 C86 H86 121.2 . . ? C85 C86 H86 121.2 . . ? C88 C87 C86 125(2) . . ? C88 C87 H87 117.3 . . ? C86 C87 H87 117.3 . . ? C89 C88 C87 119(3) . . ? C89 C88 H88 120.6 . . ? C87 C88 H88 120.6 . . ? C88 C89 C90 120(3) . . ? C88 C89 H89 119.9 . . ? C90 C89 H89 119.9 . . ? C85 C90 C89 119(2) . . ? C85 C90 H90 120.3 . . ? C89 C90 H90 120.3 . . ? C98 C91 C84 121.9(15) . . ? C98 C91 C92 122.8(15) . . ? C84 C91 C92 114.3(16) . . ? C98 C91 W1 73.0(10) . . ? C84 C91 W1 67.9(9) . . ? C92 C91 W1 122.7(11) . . ? C93 C92 C97 122.9(16) . . ? C93 C92 C91 114.8(14) . . ? C97 C92 C91 122.0(15) . . ? C92 C93 C94 116.6(17) . . ? C92 C93 H93 121.7 . . ? C94 C93 H93 121.7 . . ? C95 C94 C93 122.1(19) . . ? C95 C94 H94 119.0 . . ? C93 C94 H94 119.0 . . ? C94 C95 C96 120(2) . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C95 C96 C97 122.6(19) . . ? C95 C96 H96 118.7 . . ? C97 C96 H96 118.7 . . ? C92 C97 C96 115.7(18) . . ? C92 C97 H97 122.2 . . ? C96 C97 H97 122.2 . . ? C91 C98 C63 119.0(16) . . ? C91 C98 C99 121.2(15) . . ? C63 C98 C99 119.4(16) . . ? C91 C98 W1 73.1(11) . . ? C63 C98 W1 66.5(10) . . ? C99 C98 W1 126.2(11) . . ? C104 C99 C100 121.8(18) . . ? C104 C99 C98 122.7(18) . . ? C100 C99 C98 115.3(14) . . ? C101 C100 C99 120.0(17) . . ? C101 C100 H100 120.0 . . ? C99 C100 H100 120.0 . . ? C102 C101 C100 117(2) . . ? C102 C101 H101 121.4 . . ? C100 C101 H101 121.4 . . ? C101 C102 C103 125(2) . . ? C101 C102 H102 117.6 . . ? C103 C102 H102 117.6 . . ? C102 C103 C104 117(2) . . ? C102 C103 H103 121.5 . . ? C104 C103 H103 121.5 . . ? C99 C104 C103 119(2) . . ? C99 C104 H104 120.4 . . ? C103 C104 H104 120.4 . . ? C107 C105 N2 108.8(12) . . ? C107 C105 C106 116.4(14) . . ? N2 C105 C106 111.3(14) . . ? C107 C105 C111 97.4(13) . . ? N2 C105 C111 107.1(13) . . ? C106 C105 C111 114.8(13) . . ? C105 C106 H10A 109.5 . . ? C105 C106 H10B 109.5 . . ? H10A C106 H10B 109.5 . . ? C105 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10B C106 H10C 109.5 . . ? C115 C107 C108 114.0(14) . . ? C115 C107 C105 118.7(13) . . ? C108 C107 C105 120.4(13) . . ? C134 C108 C107 118.8(14) . . ? C134 C108 C109 122.3(15) . . ? C107 C108 C109 114.4(13) . . ? C131 C109 C110 120.8(16) . . ? C131 C109 C108 113.4(14) . . ? C110 C109 C108 116.2(13) . . ? C128 C110 C111 118.3(15) . . ? C128 C110 C109 116.5(15) . . ? C111 C110 C109 117.5(14) . . ? C112 C111 C110 114.8(15) . . ? C112 C111 C105 118.8(13) . . ? C110 C111 C105 118.5(14) . . ? C111 C112 C126 121.5(13) . . ? C111 C112 C113 127.4(14) . . ? C126 C112 C113 107.4(14) . . ? C124 C113 C112 103.4(12) . . ? C124 C113 C114 113.2(13) . . ? C112 C113 C114 119.4(12) . . ? C124 C113 W2 139.3(10) . . ? C112 C113 W2 109.9(11) . . ? C114 C113 W2 69.4(8) . . ? C118 C114 C115 102.2(12) . . ? C118 C114 C113 116.5(14) . . ? C115 C114 C113 123.1(12) . . ? C118 C114 W2 137.5(10) . . ? C115 C114 W2 108.4(10) . . ? C113 C114 W2 69.0(8) . . ? C116 C115 C107 121.2(13) . . ? C116 C115 C114 108.9(13) . . ? C107 C115 C114 125.0(13) . . ? C115 C116 C117 111.2(14) . . ? C115 C116 C135 118.7(14) . . ? C117 C116 C135 120.7(16) . . ? C138 C117 C116 119.2(15) . . ? C138 C117 C118 126.1(17) . . ? C116 C117 C118 106.8(14) . . ? C119 C118 C117 116.7(16) . . ? C119 C118 C114 124.3(15) . . ? C117 C118 C114 110.6(14) . . ? C118 C119 C120 120.8(16) . . ? C118 C119 C123 119.6(16) . . ? C120 C119 C123 106.3(16) . . ? C121 C120 C119 108.3(16) . . ? C121 C120 C139 125.6(17) . . ? C119 C120 C139 118.5(18) . . ? C142 C121 C122 123.4(18) . . ? C142 C121 C120 116.6(18) . . ? C122 C121 C120 108.4(18) . . ? C145 C122 C121 120.2(17) . . ? C145 C122 C123 121.0(17) . . ? C121 C122 C123 109.2(16) . . ? C124 C123 C122 120.1(15) . . ? C124 C123 C119 120.4(17) . . ? C122 C123 C119 107.7(15) . . ? C123 C124 C125 119.2(16) . . ? C123 C124 C113 125.0(14) . . ? C125 C124 C113 108.1(14) . . ? C146 C125 C126 119.8(14) . . ? C146 C125 C124 120.3(15) . . ? C126 C125 C124 109.8(15) . . ? C127 C126 C125 121.2(16) . . ? C127 C126 C112 120.9(16) . . ? C125 C126 C112 110.5(13) . . ? C126 C127 C148 121.1(17) . . ? C126 C127 C128 117.8(16) . . ? C148 C127 C128 106.1(15) . . ? C129 C128 C110 122.3(15) . . ? C129 C128 C127 111.0(16) . . ? C110 C128 C127 119.2(14) . . ? C130 C129 C128 119.5(16) . . ? C130 C129 C149 123.8(18) . . ? C128 C129 C149 104.2(14) . . ? C129 C130 C160 117.6(19) . . ? C129 C130 C131 121.5(16) . . ? C160 C130 C131 108.7(16) . . ? C109 C131 C132 122.2(15) . . ? C109 C131 C130 118.7(16) . . ? C132 C131 C130 106.3(16) . . ? C133 C132 C131 120.6(16) . . ? C133 C132 C161 121.6(17) . . ? C131 C132 C161 109.7(15) . . ? C132 C133 C134 119.3(16) . . ? C132 C133 C166 119.9(17) . . ? C134 C133 C166 110.0(14) . . ? C108 C134 C133 122.1(15) . . ? C108 C134 C135 120.0(15) . . ? C133 C134 C135 106.8(16) . . ? C116 C135 C134 118.6(16) . . ? C116 C135 C136 115.3(16) . . ? C134 C135 C136 110.6(15) . . ? C137 C136 C166 125.3(18) . . ? C137 C136 C135 122.7(15) . . ? C166 C136 C135 102.0(15) . . ? C136 C137 C138 117.8(17) . . ? C136 C137 C165 119.3(16) . . ? C138 C137 C165 110.8(17) . . ? C117 C138 C139 116.4(16) . . ? C117 C138 C137 123.8(16) . . ? C139 C138 C137 105.7(15) . . ? C138 C139 C120 121.0(17) . . ? C138 C139 C140 111.0(14) . . ? C120 C139 C140 112.8(15) . . ? C141 C140 C165 122.2(17) . . ? C141 C140 C139 122.9(16) . . ? C165 C140 C139 104.5(17) . . ? C140 C141 C142 121.6(19) . . ? C140 C141 C155 118.6(18) . . ? C142 C141 C155 105.8(16) . . ? C121 C142 C141 120(2) . . ? C121 C142 C143 115.5(18) . . ? C141 C142 C143 108.4(17) . . ? C144 C143 C154 123(2) . . ? C144 C143 C142 120.5(19) . . ? C154 C143 C142 107.4(18) . . ? C143 C144 C145 121.8(18) . . ? C143 C144 C152 117.2(18) . . ? C145 C144 C152 103.6(17) . . ? C122 C145 C146 117.8(17) . . ? C122 C145 C144 118.0(16) . . ? C146 C145 C144 112.1(15) . . ? C125 C146 C145 121.5(15) . . ? C125 C146 C147 118.3(16) . . ? C145 C146 C147 108.7(15) . . ? C148 C147 C146 122.0(18) . . ? C148 C147 C152 117.0(16) . . ? C146 C147 C152 106.2(15) . . ? C147 C148 C149 123.3(19) . . ? C147 C148 C127 117.5(16) . . ? C149 C148 C127 107.9(18) . . ? C148 C149 C150 121.6(18) . . ? C148 C149 C129 110.7(17) . . ? C150 C149 C129 114.6(16) . . ? C159 C150 C149 124(2) . . ? C159 C150 C151 106.8(17) . . ? C149 C150 C151 117.3(16) . . ? C152 C151 C153 122.4(18) . . ? C152 C151 C150 116.8(19) . . ? C153 C151 C150 106.9(17) . . ? C151 C152 C147 123.8(19) . . ? C151 C152 C144 118.5(18) . . ? C147 C152 C144 109.2(16) . . ? C151 C153 C154 118.7(18) . . ? C151 C153 C158 111.6(19) . . ? C154 C153 C158 114.3(19) . . ? C143 C154 C155 112.5(19) . . ? C143 C154 C153 119(2) . . ? C155 C154 C153 119(2) . . ? C156 C155 C154 124.3(19) . . ? C156 C155 C141 117.2(18) . . ? C154 C155 C141 105.8(17) . . ? C155 C156 C157 113.6(18) . . ? C155 C156 C164 122.5(17) . . ? C157 C156 C164 111.5(19) . . ? C158 C157 C156 124(2) . . ? C158 C157 C162 121(2) . . ? C156 C157 C162 102.7(17) . . ? C157 C158 C153 124.2(19) . . ? C157 C158 C159 121(2) . . ? C153 C158 C159 105.8(17) . . ? C160 C159 C150 115(2) . . ? C160 C159 C158 122.4(18) . . ? C150 C159 C158 108.8(18) . . ? C159 C160 C130 124.2(19) . . ? C159 C160 C161 115(2) . . ? C130 C160 C161 110.4(19) . . ? C162 C161 C160 122.0(19) . . ? C162 C161 C132 118.4(15) . . ? C160 C161 C132 104.8(17) . . ? C161 C162 C163 118.3(18) . . ? C161 C162 C157 117.8(17) . . ? C163 C162 C157 111.1(17) . . ? C166 C163 C164 124.4(17) . . ? C166 C163 C162 120.6(18) . . ? C164 C163 C162 105.7(17) . . ? C165 C164 C163 120(2) . . ? C165 C164 C156 117.2(19) . . ? C163 C164 C156 108.9(17) . . ? C164 C165 C140 122.2(19) . . ? C164 C165 C137 118.1(19) . . ? C140 C165 C137 107.9(16) . . ? C163 C166 C133 120.8(16) . . ? C163 C166 C136 112.8(17) . . ? C133 C166 C136 110.0(15) . . ? C202 C167 C174 121.6(15) . . ? C202 C167 C168 122.8(14) . . ? C174 C167 C168 115.6(12) . . ? C202 C167 W2 74.8(9) . . ? C174 C167 W2 62.3(8) . . ? C168 C167 W2 139.8(10) . . ? C169 C168 C173 120.1(15) . . ? C169 C168 C167 123.6(13) . . ? C173 C168 C167 115.8(13) . . ? C168 C169 C170 118.7(15) . . ? C168 C169 H169 120.7 . . ? C170 C169 H169 120.7 . . ? C171 C170 C169 122.5(18) . . ? C171 C170 H170 118.8 . . ? C169 C170 H170 118.8 . . ? C170 C171 C172 117(2) . . ? C170 C171 H171 121.4 . . ? C172 C171 H171 121.4 . . ? C171 C172 C173 123.7(19) . . ? C171 C172 H172 118.2 . . ? C173 C172 H172 118.2 . . ? C168 C173 C172 117.7(16) . . ? C168 C173 H173 121.2 . . ? C172 C173 H173 121.2 . . ? C181 C174 C167 114.8(13) . . ? C181 C174 C175 119.8(14) . . ? C167 C174 C175 119.9(14) . . ? C181 C174 W2 75.7(8) . . ? C167 C174 W2 81.2(8) . . ? C175 C174 W2 134.2(10) . . ? C176 C175 C180 122.4(15) . . ? C176 C175 C174 121.6(13) . . ? C180 C175 C174 116.0(13) . . ? C175 C176 C177 119.3(16) . . ? C175 C176 H176 120.4 . . ? C177 C176 H176 120.4 . . ? C178 C177 C176 119.9(19) . . ? C178 C177 H177 120.1 . . ? C176 C177 H177 120.1 . . ? C177 C178 C179 121(2) . . ? C177 C178 H178 119.6 . . ? C179 C178 H178 119.6 . . ? C178 C179 C180 120.9(17) . . ? C178 C179 H179 119.6 . . ? C180 C179 H179 119.6 . . ? C175 C180 C179 116.6(14) . . ? C175 C180 H180 121.7 . . ? C179 C180 H180 121.7 . . ? C188 C181 C174 120.7(14) . . ? C188 C181 C182 117.0(14) . . ? C174 C181 C182 121.5(13) . . ? C188 C181 W2 71.3(8) . . ? C174 C181 W2 67.6(8) . . ? C182 C181 W2 126.7(9) . . ? C187 C182 C183 121.1(17) . . ? C187 C182 C181 124.2(15) . . ? C183 C182 C181 114.7(14) . . ? C184 C183 C182 117.1(16) . . ? C184 C183 H183 121.5 . . ? C182 C183 H183 121.5 . . ? C185 C184 C183 121.7(17) . . ? C185 C184 H184 119.1 . . ? C183 C184 H184 119.1 . . ? C184 C185 C186 121(2) . . ? C184 C185 H185 119.3 . . ? C186 C185 H185 119.3 . . ? C185 C186 C187 116.7(18) . . ? C185 C186 H186 121.7 . . ? C187 C186 H186 121.7 . . ? C182 C187 C186 121.7(18) . . ? C182 C187 H187 119.1 . . ? C186 C187 H187 119.1 . . ? C181 C188 C195 119.8(15) . . ? C181 C188 C189 120.9(14) . . ? C195 C188 C189 119.2(13) . . ? C181 C188 W2 74.0(9) . . ? C195 C188 W2 66.6(8) . . ? C189 C188 W2 128.6(10) . . ? C190 C189 C194 116.3(16) . . ? C190 C189 C188 121.1(14) . . ? C194 C189 C188 122.6(14) . . ? C191 C190 C189 122.3(17) . . ? C191 C190 H190 118.9 . . ? C189 C190 H190 118.9 . . ? C192 C191 C190 117(2) . . ? C192 C191 H191 121.7 . . ? C190 C191 H191 121.7 . . ? C193 C192 C191 129(2) . . ? C193 C192 H192 115.6 . . ? C191 C192 H192 115.6 . . ? C192 C193 C194 115.7(18) . . ? C192 C193 H193 122.1 . . ? C194 C193 H193 122.1 . . ? C193 C194 C189 120.2(16) . . ? C193 C194 H194 119.9 . . ? C189 C194 H194 119.9 . . ? C188 C195 C202 117.3(13) . . ? C188 C195 C196 120.8(14) . . ? C202 C195 C196 117.0(13) . . ? C188 C195 W2 75.8(8) . . ? C202 C195 W2 84.0(9) . . ? C196 C195 W2 131.5(9) . . ? C201 C196 C197 117.1(14) . . ? C201 C196 C195 123.8(14) . . ? C197 C196 C195 118.6(13) . . ? C196 C197 C198 119.7(15) . . ? C196 C197 H197 120.1 . . ? C198 C197 H197 120.1 . . ? C199 C198 C197 118.8(15) . . ? C199 C198 H198 120.6 . . ? C197 C198 H198 120.6 . . ? C198 C199 C200 121.9(17) . . ? C198 C199 H199 119.0 . . ? C200 C199 H199 119.0 . . ? C199 C200 C201 118.7(18) . . ? C199 C200 H200 120.6 . . ? C201 C200 H200 120.6 . . ? C196 C201 C200 123.5(17) . . ? C196 C201 H201 118.3 . . ? C200 C201 H201 118.3 . . ? C167 C202 C195 117.7(14) . . ? C167 C202 C203 120.6(15) . . ? C195 C202 C203 121.8(13) . . ? C167 C202 W2 73.4(8) . . ? C195 C202 W2 60.0(7) . . ? C203 C202 W2 139.9(10) . . ? C208 C203 C204 119.5(15) . . ? C208 C203 C202 121.3(13) . . ? C204 C203 C202 118.5(14) . . ? C203 C204 C205 120.5(16) . . ? C203 C204 H204 119.7 . . ? C205 C204 H204 119.7 . . ? C206 C205 C204 118.9(16) . . ? C206 C205 H205 120.5 . . ? C204 C205 H205 120.5 . . ? C205 C206 C207 122.0(17) . . ? C205 C206 H206 119.0 . . ? C207 C206 H206 119.0 . . ? C206 C207 C208 116.8(17) . . ? C206 C207 H207 121.6 . . ? C208 C207 H207 121.6 . . ? C203 C208 C207 122.3(14) . . ? C203 C208 H208 118.9 . . ? C207 C208 H208 118.9 . . ? S1 C209 S2 174(2) . . ? S3 C210 S4 162(3) . . ? N1 W1 C10 84.0(6) . . ? N1 W1 C63 125.8(7) . . ? C10 W1 C63 106.3(6) . . ? N1 W1 C9 83.9(6) . . ? C10 W1 C9 39.8(6) . . ? C63 W1 C9 136.8(6) . . ? N1 W1 C84 128.0(6) . . ? C10 W1 C84 137.0(6) . . ? C63 W1 C84 79.4(6) . . ? C9 W1 C84 108.1(6) . . ? N1 W1 C98 105.7(6) . . ? C10 W1 C98 140.4(7) . . ? C63 W1 C98 37.1(6) . . ? C9 W1 C98 170.3(6) . . ? C84 W1 C98 65.5(6) . . ? N1 W1 C91 107.1(6) . . ? C10 W1 C91 168.3(6) . . ? C63 W1 C91 64.4(6) . . ? C9 W1 C91 142.9(7) . . ? C84 W1 C91 37.5(6) . . ? C98 W1 C91 33.9(6) . . ? N1 W1 C70 160.3(7) . . ? C10 W1 C70 97.8(5) . . ? C63 W1 C70 34.9(6) . . ? C9 W1 C70 110.0(5) . . ? C84 W1 C70 62.2(5) . . ? C98 W1 C70 60.9(5) . . ? C91 W1 C70 70.5(5) . . ? N1 W1 C77 162.8(6) . . ? C10 W1 C77 108.9(5) . . ? C63 W1 C77 62.8(6) . . ? C9 W1 C77 98.5(6) . . ? C84 W1 C77 35.1(5) . . ? C98 W1 C77 72.1(6) . . ? C91 W1 C77 61.2(5) . . ? C70 W1 C77 32.5(5) . . ? N2 W2 C195 126.7(6) . . ? N2 W2 C113 84.1(6) . . ? C195 W2 C113 136.2(6) . . ? N2 W2 C114 83.9(6) . . ? C195 W2 C114 104.9(5) . . ? C113 W2 C114 41.6(5) . . ? N2 W2 C174 127.7(6) . . ? C195 W2 C174 80.2(5) . . ? C113 W2 C174 106.4(6) . . ? C114 W2 C174 137.1(6) . . ? N2 W2 C188 106.8(6) . . ? C195 W2 C188 37.6(5) . . ? C113 W2 C188 168.9(5) . . ? C114 W2 C188 139.7(5) . . ? C174 W2 C188 65.5(6) . . ? N2 W2 C181 108.0(5) . . ? C195 W2 C181 65.6(5) . . ? C113 W2 C181 140.6(5) . . ? C114 W2 C181 167.7(5) . . ? C174 W2 C181 36.7(5) . . ? C188 W2 C181 34.7(5) . . ? N2 W2 C167 163.7(5) . . ? C195 W2 C167 62.6(5) . . ? C113 W2 C167 96.7(5) . . ? C114 W2 C167 107.6(5) . . ? C174 W2 C167 36.5(5) . . ? C188 W2 C167 72.2(5) . . ? C181 W2 C167 61.6(5) . . ? N2 W2 C202 161.9(6) . . ? C195 W2 C202 36.0(5) . . ? C113 W2 C202 107.4(5) . . ? C114 W2 C202 95.5(5) . . ? C174 W2 C202 63.5(5) . . ? C188 W2 C202 62.6(5) . . ? C181 W2 C202 72.3(5) . . ? C167 W2 C202 31.8(4) . . ? C1 N1 W1 143.3(12) . . ? C105 N2 W2 144.9(11) . . ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 2.425 _refine_diff_density_min -1.992 _refine_diff_density_rms 0.184 # Attachment '- compound 3.cif' data_a11045 _database_code_depnum_ccdc_archive 'CCDC 790461' #TrackingRef '- compound 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C209 H66 N2 S2 W2' _chemical_formula_sum 'C209 H66 N2 S2 W2' _chemical_formula_weight 3036.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4291(11) _cell_length_b 19.7374(15) _cell_length_c 23.9430(18) _cell_angle_alpha 103.749(2) _cell_angle_beta 90.420(2) _cell_angle_gamma 104.5030(10) _cell_volume 6396.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.577 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3028 _exptl_absorpt_coefficient_mu 1.900 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6911 _exptl_absorpt_correction_T_max 0.9279 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49052 _diffrn_reflns_av_R_equivalents 0.1128 _diffrn_reflns_av_sigmaI/netI 0.1493 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.88 _diffrn_reflns_theta_max 25.03 _reflns_number_total 21999 _reflns_number_gt 13233 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21999 _refine_ls_number_parameters 1338 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1042 _refine_ls_R_factor_gt 0.0624 _refine_ls_wR_factor_ref 0.1859 _refine_ls_wR_factor_gt 0.1615 _refine_ls_goodness_of_fit_ref 0.726 _refine_ls_restrained_S_all 0.726 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.001 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4236(6) 0.6390(5) 0.2000(4) 0.033(2) Uani 1 1 d . . . C2 C 0.4087(8) 0.5658(5) 0.2068(4) 0.052(3) Uani 1 1 d . . . H2A H 0.3691 0.5600 0.2393 0.078 Uiso 1 1 calc R . . H2B H 0.4709 0.5568 0.2143 0.078 Uiso 1 1 calc R . . H2C H 0.3762 0.5313 0.1715 0.078 Uiso 1 1 calc R . . C3 C 0.5273(7) 0.8462(5) 0.2283(4) 0.035(2) Uani 1 1 d . . . C4 C 0.6154(7) 0.8833(5) 0.2621(4) 0.034(2) Uani 1 1 d . . . C5 C 0.6589(9) 0.8445(7) 0.2914(6) 0.071(4) Uani 1 1 d . . . H5 H 0.6322 0.7940 0.2856 0.085 Uiso 1 1 calc R . . C6 C 0.7402(10) 0.8783(9) 0.3286(7) 0.094(5) Uani 1 1 d . . . H6 H 0.7677 0.8520 0.3497 0.113 Uiso 1 1 calc R . . C7 C 0.7801(9) 0.9512(9) 0.3342(6) 0.080(4) Uani 1 1 d . . . H7 H 0.8388 0.9742 0.3570 0.096 Uiso 1 1 calc R . . C8 C 0.7385(10) 0.9902(7) 0.3085(6) 0.070(4) Uani 1 1 d . . . H8 H 0.7652 1.0407 0.3141 0.085 Uiso 1 1 calc R . . C9 C 0.6547(9) 0.9548(6) 0.2735(5) 0.063(3) Uani 1 1 d . . . H9 H 0.6235 0.9829 0.2566 0.075 Uiso 1 1 calc R . . C10 C 0.3681(7) 0.8447(5) 0.1102(4) 0.037(2) Uani 1 1 d . . . C11 C 0.3391(8) 0.9121(5) 0.1144(4) 0.041(2) Uani 1 1 d . . . C12 C 0.2852(10) 0.9181(7) 0.0675(5) 0.068(4) Uani 1 1 d . . . H12 H 0.2635 0.8775 0.0357 0.082 Uiso 1 1 calc R . . C13 C 0.2635(11) 0.9820(7) 0.0672(6) 0.080(4) Uani 1 1 d . . . H13 H 0.2296 0.9865 0.0347 0.096 Uiso 1 1 calc R . . C14 C 0.2923(10) 1.0401(7) 0.1156(6) 0.071(4) Uani 1 1 d . . . H14 H 0.2762 1.0841 0.1166 0.085 Uiso 1 1 calc R . . C15 C 0.3442(10) 1.0337(6) 0.1621(5) 0.067(4) Uani 1 1 d . . . H15 H 0.3643 1.0737 0.1946 0.081 Uiso 1 1 calc R . . C16 C 0.3667(8) 0.9710(5) 0.1617(4) 0.044(3) Uani 1 1 d . . . H16 H 0.4016 0.9672 0.1941 0.053 Uiso 1 1 calc R . . C17 C 0.4665(7) 0.8401(5) 0.1045(4) 0.037(2) Uani 1 1 d . . . C18 C 0.5483(8) 0.9009(5) 0.1022(4) 0.037(2) Uani 1 1 d . . . C19 C 0.5373(9) 0.9522(5) 0.0721(4) 0.057(3) Uani 1 1 d . . . H19 H 0.4765 0.9477 0.0540 0.068 Uiso 1 1 calc R . . C20 C 0.6137(12) 1.0085(7) 0.0688(6) 0.082(4) Uani 1 1 d . . . H20 H 0.6045 1.0434 0.0494 0.098 Uiso 1 1 calc R . . C21 C 0.7028(10) 1.0153(7) 0.0931(5) 0.076(4) Uani 1 1 d . . . H21 H 0.7562 1.0529 0.0891 0.091 Uiso 1 1 calc R . . C22 C 0.7131(10) 0.9664(8) 0.1232(6) 0.088(5) Uani 1 1 d . . . H22 H 0.7737 0.9717 0.1419 0.105 Uiso 1 1 calc R . . C23 C 0.6362(9) 0.9091(6) 0.1267(5) 0.061(3) Uani 1 1 d . . . H23 H 0.6458 0.8750 0.1469 0.074 Uiso 1 1 calc R . . C24 C 0.4646(6) 0.7660(4) 0.0920(3) 0.028(2) Uani 1 1 d . . . C25 C 0.5508(7) 0.7399(5) 0.0705(5) 0.044(3) Uani 1 1 d . . . C26 C 0.5718(9) 0.7411(10) 0.0155(6) 0.117(7) Uani 1 1 d . . . H26 H 0.5284 0.7521 -0.0088 0.140 Uiso 1 1 calc R . . C27 C 0.6551(13) 0.7266(12) -0.0056(7) 0.151(10) Uani 1 1 d . . . H27 H 0.6713 0.7313 -0.0431 0.181 Uiso 1 1 calc R . . C28 C 0.7155(12) 0.7050(8) 0.0284(13) 0.147(11) Uani 1 1 d . . . H28 H 0.7702 0.6904 0.0135 0.176 Uiso 1 1 calc R . . C29 C 0.6937(11) 0.7055(10) 0.0834(11) 0.153(11) Uani 1 1 d . . . H29 H 0.7369 0.6956 0.1086 0.184 Uiso 1 1 calc R . . C30 C 0.6116(11) 0.7199(9) 0.1031(8) 0.110(6) Uani 1 1 d . . . H30 H 0.5959 0.7159 0.1408 0.132 Uiso 1 1 calc R . . C31 C 0.3653(6) 0.7230(5) 0.0862(3) 0.030(2) Uani 1 1 d . . . C32 C 0.3258(7) 0.6433(5) 0.0750(4) 0.033(2) Uani 1 1 d . . . C33 C 0.3623(7) 0.5953(5) 0.0344(4) 0.042(2) Uani 1 1 d . . . H33 H 0.4140 0.6127 0.0128 0.051 Uiso 1 1 calc R . . C34 C 0.3216(8) 0.5208(5) 0.0258(4) 0.049(3) Uani 1 1 d . . . H34 H 0.3455 0.4877 -0.0022 0.058 Uiso 1 1 calc R . . C35 C 0.2482(8) 0.4950(6) 0.0573(5) 0.054(3) Uani 1 1 d . . . H35 H 0.2232 0.4444 0.0519 0.065 Uiso 1 1 calc R . . C36 C 0.2097(8) 0.5427(6) 0.0971(4) 0.048(3) Uani 1 1 d . . . H36 H 0.1568 0.5247 0.1176 0.058 Uiso 1 1 calc R . . C37 C 0.2495(7) 0.6171(5) 0.1067(4) 0.037(2) Uani 1 1 d . . . H37 H 0.2250 0.6498 0.1346 0.044 Uiso 1 1 calc R . . C38 C 0.3073(6) 0.7735(4) 0.0946(3) 0.0250(19) Uani 1 1 d . . . C39 C 0.2032(7) 0.7536(5) 0.0755(4) 0.035(2) Uani 1 1 d . . . C40 C 0.1689(7) 0.7007(5) 0.0240(4) 0.041(2) Uani 1 1 d . . . H40 H 0.2094 0.6724 0.0053 0.049 Uiso 1 1 calc R . . C41 C 0.0777(8) 0.6894(7) 0.0004(5) 0.061(3) Uani 1 1 d . . . H41 H 0.0570 0.6544 -0.0351 0.073 Uiso 1 1 calc R . . C42 C 0.0158(8) 0.7271(8) 0.0267(5) 0.064(4) Uani 1 1 d . . . H42 H -0.0476 0.7178 0.0103 0.076 Uiso 1 1 calc R . . C43 C 0.0469(9) 0.7784(8) 0.0771(5) 0.077(4) Uani 1 1 d . . . H43 H 0.0041 0.8047 0.0956 0.092 Uiso 1 1 calc R . . C44 C 0.1389(8) 0.7932(7) 0.1020(4) 0.054(3) Uani 1 1 d . . . H44 H 0.1590 0.8298 0.1368 0.065 Uiso 1 1 calc R . . C45 C 0.3336(6) 0.8520(4) 0.2524(3) 0.0275(19) Uiso 1 1 d . . . C46 C 0.3384(6) 0.7800(5) 0.2635(3) 0.0281(19) Uiso 1 1 d . . . C47 C 0.2471(7) 0.7250(5) 0.2614(4) 0.039(2) Uiso 1 1 d . . . C48 C 0.2563(8) 0.6877(6) 0.3062(5) 0.052(3) Uiso 1 1 d . . . C49 C 0.3424(8) 0.7227(6) 0.3393(5) 0.052(3) Uiso 1 1 d . . . C50 C 0.3914(7) 0.7833(5) 0.3168(4) 0.037(2) Uiso 1 1 d . . . C51 C 0.4431(7) 0.8459(5) 0.3526(4) 0.044(2) Uiso 1 1 d . . . C52 C 0.4360(7) 0.9161(5) 0.3443(4) 0.043(2) Uiso 1 1 d . . . C53 C 0.3795(7) 0.9176(5) 0.2979(4) 0.037(2) Uiso 1 1 d . . . C54 C 0.3180(7) 0.9651(6) 0.3058(4) 0.045(3) Uiso 1 1 d . . . C55 C 0.2317(8) 0.9307(6) 0.2727(4) 0.047(3) Uiso 1 1 d . . . C56 C 0.2346(7) 0.8595(5) 0.2431(4) 0.036(2) Uiso 1 1 d . . . C57 C 0.1550(8) 0.8028(6) 0.2368(5) 0.054(3) Uiso 1 1 d . . . C58 C 0.1614(7) 0.7325(5) 0.2459(4) 0.044(2) Uiso 1 1 d . . . C59 C 0.0762(9) 0.7043(6) 0.2750(5) 0.060(3) Uiso 1 1 d . . . C60 C 0.0854(9) 0.6671(7) 0.3153(5) 0.068(3) Uiso 1 1 d . . . C61 C 0.1722(9) 0.6580(6) 0.3320(5) 0.062(3) Uiso 1 1 d . . . C62 C 0.1812(9) 0.6646(6) 0.3940(5) 0.060(3) Uiso 1 1 d . . . C63 C 0.2603(9) 0.6969(6) 0.4247(5) 0.060(3) Uiso 1 1 d . . . C64 C 0.3507(9) 0.7290(7) 0.3993(5) 0.061(3) Uiso 1 1 d . . . C65 C 0.4000(9) 0.7904(7) 0.4355(5) 0.067(3) Uiso 1 1 d . . . C66 C 0.4460(8) 0.8524(6) 0.4151(5) 0.055(3) Uiso 1 1 d . . . C67 C 0.4428(8) 0.9233(6) 0.4427(5) 0.058(3) Uiso 1 1 d . . . C68 C 0.4347(9) 0.9628(6) 0.4007(5) 0.060(3) Uiso 1 1 d . . . C69 C 0.3805(9) 1.0127(7) 0.4071(5) 0.062(3) Uiso 1 1 d . . . C70 C 0.3249(8) 1.0138(6) 0.3615(4) 0.051(3) Uiso 1 1 d . . . C71 C 0.2262(9) 1.0269(7) 0.3803(5) 0.069(3) Uiso 1 1 d . . . C72 C 0.1484(9) 0.9946(7) 0.3490(5) 0.064(3) Uiso 1 1 d . . . C73 C 0.1422(9) 0.9420(6) 0.2927(5) 0.060(3) Uiso 1 1 d . . . C74 C 0.0620(9) 0.8846(7) 0.2836(5) 0.069(3) Uiso 1 1 d . . . C75 C 0.0079(9) 0.8990(7) 0.3394(5) 0.068(3) Uiso 1 1 d . . . C76 C -0.0387(9) 0.8353(7) 0.3564(5) 0.067(3) Uiso 1 1 d . . . C77 C -0.0339(9) 0.7645(7) 0.3307(5) 0.072(4) Uiso 1 1 d . . . C78 C 0.0185(9) 0.7531(7) 0.2800(5) 0.071(4) Uiso 1 1 d . . . C79 C 0.0638(8) 0.8151(7) 0.2584(5) 0.059(3) Uiso 1 1 d . . . C80 C -0.0251(9) 0.7250(7) 0.3721(5) 0.069(3) Uiso 1 1 d . . . C81 C 0.0310(9) 0.6772(7) 0.3684(5) 0.065(3) Uiso 1 1 d . . . C82 C 0.0897(9) 0.6772(7) 0.4138(5) 0.063(3) Uiso 1 1 d . . . C83 C 0.0924(9) 0.7245(6) 0.4684(5) 0.060(3) Uiso 1 1 d . . . C84 C 0.1767(8) 0.7593(6) 0.5014(5) 0.055(3) Uiso 1 1 d . . . C85 C 0.2666(9) 0.7489(7) 0.4811(5) 0.062(3) Uiso 1 1 d . . . C86 C 0.3487(9) 0.8063(7) 0.4900(5) 0.063(3) Uiso 1 1 d . . . C87 C 0.3469(9) 0.8732(7) 0.5153(5) 0.062(3) Uiso 1 1 d . . . C88 C 0.3927(10) 0.9360(7) 0.4944(6) 0.072(4) Uiso 1 1 d . . . C89 C 0.3377(9) 0.9849(7) 0.5003(5) 0.066(3) Uiso 1 1 d . . . C90 C 0.2495(9) 0.9571(6) 0.5287(5) 0.059(3) Uiso 1 1 d . . . C91 C 0.2572(8) 0.8882(6) 0.5367(5) 0.056(3) Uiso 1 1 d . . . C92 C 0.3238(9) 1.0245(7) 0.4604(5) 0.071(4) Uiso 1 1 d . . . C93 C 0.2384(9) 1.0338(7) 0.4438(5) 0.067(3) Uiso 1 1 d . . . C94 C 0.1536(9) 1.0050(7) 0.4690(5) 0.065(3) Uiso 1 1 d . . . C95 C 0.1610(8) 0.9653(6) 0.5126(5) 0.054(3) Uiso 1 1 d . . . C96 C 0.0763(8) 0.9068(6) 0.5056(5) 0.052(3) Uiso 1 1 d . . . C97 C 0.0823(7) 0.8411(6) 0.5137(4) 0.046(3) Uiso 1 1 d . . . C98 C 0.1746(8) 0.8323(6) 0.5305(4) 0.053(3) Uiso 1 1 d . . . C99 C 0.0314(8) 0.7744(6) 0.4760(4) 0.052(3) Uiso 1 1 d . . . C100 C -0.0251(8) 0.7759(6) 0.4305(5) 0.057(3) Uiso 1 1 d . . . C101 C -0.0336(9) 0.8432(7) 0.4208(5) 0.066(3) Uiso 1 1 d . . . C102 C 0.0167(9) 0.9084(7) 0.4581(5) 0.063(3) Uiso 1 1 d . . . C103 C 0.0673(9) 0.9716(7) 0.4373(5) 0.066(3) Uiso 1 1 d . . . C104 C 0.0568(10) 0.9598(7) 0.3733(6) 0.072(4) Uiso 1 1 d . . . C106 C 0.8486(9) 0.5872(6) 0.4449(4) 0.071(4) Uani 1 1 d . . . H10A H 0.8364 0.6333 0.4431 0.106 Uiso 1 1 calc R . . H10B H 0.9143 0.5958 0.4612 0.106 Uiso 1 1 calc R . . H10C H 0.8031 0.5644 0.4694 0.106 Uiso 1 1 calc R . . C107 C 0.8275(6) 0.4706(4) 0.2154(4) 0.028(2) Uani 1 1 d . . . C108 C 0.8636(6) 0.5028(5) 0.1689(4) 0.031(2) Uani 1 1 d . . . C109 C 0.9196(12) 0.5718(8) 0.1803(6) 0.112(7) Uani 1 1 d . . . H109 H 0.9328 0.5998 0.2191 0.134 Uiso 1 1 calc R . . C110 C 0.9572(14) 0.6013(10) 0.1363(7) 0.144(9) Uani 1 1 d . . . H110 H 0.9948 0.6500 0.1451 0.173 Uiso 1 1 calc R . . C111 C 0.9424(11) 0.5636(8) 0.0818(6) 0.087(5) Uani 1 1 d . . . H111 H 0.9722 0.5844 0.0524 0.104 Uiso 1 1 calc R . . C112 C 0.8845(10) 0.4952(7) 0.0678(5) 0.071(4) Uani 1 1 d . . . H112 H 0.8706 0.4686 0.0288 0.085 Uiso 1 1 calc R . . C113 C 0.8465(9) 0.4656(6) 0.1121(4) 0.057(3) Uani 1 1 d . . . H113 H 0.8069 0.4176 0.1028 0.069 Uiso 1 1 calc R . . C114 C 0.6199(6) 0.3432(5) 0.2226(4) 0.030(2) Uani 1 1 d . . . C122 C 0.5967(6) 0.2577(5) 0.2923(4) 0.036(2) Uani 1 1 d . . . C123 C 0.6206(7) 0.1995(5) 0.2560(4) 0.040(2) Uani 1 1 d . . . H123 H 0.6559 0.2067 0.2236 0.048 Uiso 1 1 calc R . . C124 C 0.5943(9) 0.1317(6) 0.2655(6) 0.071(4) Uani 1 1 d . . . H124 H 0.6109 0.0924 0.2399 0.085 Uiso 1 1 calc R . . C125 C 0.5434(10) 0.1211(7) 0.3129(7) 0.083(4) Uani 1 1 d . . . H125 H 0.5268 0.0746 0.3206 0.099 Uiso 1 1 calc R . . C126 C 0.5165(10) 0.1784(7) 0.3493(6) 0.078(4) Uani 1 1 d . . . H126 H 0.4811 0.1707 0.3816 0.093 Uiso 1 1 calc R . . C127 C 0.5414(8) 0.2469(6) 0.3385(5) 0.056(3) Uani 1 1 d . . . H127 H 0.5209 0.2856 0.3622 0.067 Uiso 1 1 calc R . . C142 C 0.6167(6) 0.4164(5) 0.2276(3) 0.0265(19) Uani 1 1 d . . . C160 C 0.9179(6) 0.3435(5) 0.1874(3) 0.0267(19) Uiso 1 1 d . . . C171 C 0.9257(7) 0.1915(6) 0.3447(4) 0.047(3) Uiso 1 1 d . . . C172 C 0.8688(7) 0.1791(5) 0.2916(4) 0.039(2) Uiso 1 1 d . . . C173 C 0.8878(7) 0.1362(5) 0.2416(4) 0.042(2) Uiso 1 1 d . . . C174 C 0.8833(7) 0.1572(5) 0.1880(4) 0.042(2) Uiso 1 1 d . . . C176 C 1.0098(7) 0.1852(5) 0.1220(4) 0.039(2) Uiso 1 1 d . . . C178 C 1.0705(7) 0.3070(5) 0.1214(4) 0.038(2) Uiso 1 1 d . . . C187 C 1.1887(7) 0.3292(5) 0.4079(4) 0.042(2) Uiso 1 1 d . . . C203 C 1.1142(8) 0.1213(6) 0.1871(4) 0.051(3) Uiso 1 1 d . . . C204 C 1.0125(8) 0.1058(6) 0.1878(5) 0.054(3) Uiso 1 1 d . . . C209 C 0.6507(12) 0.7499(13) 0.5012(6) 0.130(8) Uani 1 1 d . . . N1 N 0.4310(5) 0.6946(4) 0.1945(3) 0.0330(18) Uani 1 1 d . . . S1 S 0.7500(4) 0.7839(3) 0.4867(2) 0.1198(16) Uani 1 1 d . . . S2 S 0.5543(5) 0.7028(5) 0.5128(3) 0.204(4) Uani 1 1 d . . . W1 W 0.41868(3) 0.796498(18) 0.186578(14) 0.02682(12) Uani 1 1 d . . . C105 C 0.8369(7) 0.5399(5) 0.3872(4) 0.038(2) Uani 1 1 d . . . C115 C 0.6043(6) 0.2873(5) 0.1673(4) 0.032(2) Uani 1 1 d . . . C116 C 0.5183(7) 0.2341(5) 0.1543(4) 0.046(3) Uani 1 1 d . . . H116 H 0.4698 0.2325 0.1810 0.055 Uiso 1 1 calc R . . C117 C 0.5044(9) 0.1837(6) 0.1019(5) 0.073(4) Uani 1 1 d . . . H117 H 0.4451 0.1478 0.0922 0.088 Uiso 1 1 calc R . . C118 C 0.5736(11) 0.1845(7) 0.0643(5) 0.080(4) Uani 1 1 d . . . H118 H 0.5629 0.1486 0.0288 0.096 Uiso 1 1 calc R . . C119 C 0.6595(8) 0.2367(6) 0.0766(4) 0.053(3) Uani 1 1 d . . . H119 H 0.7074 0.2372 0.0496 0.063 Uiso 1 1 calc R . . C120 C 0.6754(7) 0.2871(5) 0.1275(4) 0.036(2) Uani 1 1 d . . . H120 H 0.7350 0.3227 0.1363 0.043 Uiso 1 1 calc R . . C121 C 0.6178(6) 0.3313(4) 0.2804(4) 0.0279(19) Uani 1 1 d . . . C128 C 0.6264(6) 0.3981(5) 0.3203(4) 0.0268(19) Uani 1 1 d . . . C129 C 0.6389(7) 0.4115(5) 0.3842(4) 0.033(2) Uani 1 1 d . . . C130 C 0.7055(7) 0.3864(5) 0.4086(4) 0.042(2) Uani 1 1 d . . . H130 H 0.7433 0.3609 0.3839 0.050 Uiso 1 1 calc R . . C131 C 0.7204(8) 0.3964(6) 0.4672(5) 0.053(3) Uani 1 1 d . . . H131 H 0.7658 0.3762 0.4817 0.063 Uiso 1 1 calc R . . C132 C 0.6705(10) 0.4352(7) 0.5048(5) 0.070(4) Uani 1 1 d . . . H132 H 0.6795 0.4415 0.5452 0.084 Uiso 1 1 calc R . . C133 C 0.6071(11) 0.4647(8) 0.4820(5) 0.086(5) Uani 1 1 d . . . H133 H 0.5737 0.4937 0.5073 0.104 Uiso 1 1 calc R . . C134 C 0.5903(10) 0.4530(8) 0.4220(5) 0.074(4) Uani 1 1 d . . . H134 H 0.5454 0.4735 0.4074 0.089 Uiso 1 1 calc R . . C135 C 0.6253(6) 0.4519(4) 0.2879(3) 0.0237(18) Uani 1 1 d . . . C136 C 0.6147(6) 0.5266(5) 0.3113(4) 0.032(2) Uani 1 1 d . . . C137 C 0.5254(7) 0.5328(5) 0.3286(4) 0.042(2) Uani 1 1 d . . . H137 H 0.4755 0.4902 0.3262 0.050 Uiso 1 1 calc R . . C138 C 0.5067(8) 0.5989(6) 0.3491(5) 0.054(3) Uani 1 1 d . . . H138 H 0.4458 0.6016 0.3629 0.065 Uiso 1 1 calc R . . C139 C 0.5755(9) 0.6605(6) 0.3496(5) 0.059(3) Uani 1 1 d . . . H139 H 0.5617 0.7061 0.3617 0.071 Uiso 1 1 calc R . . C140 C 0.6650(8) 0.6565(5) 0.3325(5) 0.056(3) Uani 1 1 d . . . H140 H 0.7136 0.6995 0.3339 0.067 Uiso 1 1 calc R . . C141 C 0.6847(7) 0.5900(5) 0.3133(4) 0.038(2) Uani 1 1 d . . . H141 H 0.7467 0.5877 0.3013 0.045 Uiso 1 1 calc R . . C143 C 0.5940(6) 0.4478(5) 0.1815(4) 0.030(2) Uani 1 1 d . . . C144 C 0.5139(7) 0.4090(5) 0.1434(4) 0.042(2) Uani 1 1 d . . . H144 H 0.4787 0.3625 0.1464 0.051 Uiso 1 1 calc R . . C145 C 0.4859(9) 0.4397(7) 0.1006(4) 0.058(3) Uani 1 1 d . . . H145 H 0.4307 0.4137 0.0754 0.069 Uiso 1 1 calc R . . C146 C 0.5355(9) 0.5052(7) 0.0942(5) 0.062(3) Uani 1 1 d . . . H146 H 0.5162 0.5245 0.0647 0.074 Uiso 1 1 calc R . . C147 C 0.6140(9) 0.5430(7) 0.1313(5) 0.061(3) Uani 1 1 d . . . H147 H 0.6492 0.5890 0.1273 0.073 Uiso 1 1 calc R . . C148 C 0.6434(7) 0.5148(5) 0.1752(4) 0.038(2) Uani 1 1 d . . . H148 H 0.6977 0.5422 0.2007 0.046 Uiso 1 1 calc R . . C149 C 0.8591(6) 0.3412(4) 0.2383(3) 0.0233(18) Uiso 1 1 d . . . C150 C 0.9056(6) 0.3972(4) 0.2929(3) 0.0254(19) Uiso 1 1 d . . . C151 C 1.0000(6) 0.4469(4) 0.2900(3) 0.0267(19) Uiso 1 1 d . . . C152 C 1.0587(6) 0.4588(5) 0.3427(4) 0.031(2) Uiso 1 1 d . . . C153 C 1.0070(7) 0.4110(5) 0.3757(4) 0.034(2) Uiso 1 1 d . . . C154 C 0.9187(6) 0.3699(4) 0.3442(3) 0.0246(18) Uiso 1 1 d . . . C155 C 0.8844(6) 0.2995(5) 0.3453(3) 0.029(2) Uiso 1 1 d . . . C156 C 0.8410(7) 0.2441(5) 0.2911(4) 0.036(2) Uiso 1 1 d . . . C157 C 0.8359(6) 0.2664(4) 0.2413(3) 0.0275(19) Uiso 1 1 d . . . C158 C 0.8603(6) 0.2223(5) 0.1890(4) 0.034(2) Uiso 1 1 d . . . C159 C 0.9100(6) 0.2695(5) 0.1552(4) 0.033(2) Uiso 1 1 d . . . C161 C 1.0009(6) 0.3950(4) 0.1870(3) 0.0268(19) Uiso 1 1 d . . . C162 C 1.0433(6) 0.4496(5) 0.2398(3) 0.0283(19) Uiso 1 1 d . . . C163 C 1.1459(6) 0.4638(5) 0.2392(4) 0.032(2) Uiso 1 1 d . . . C164 C 1.2018(7) 0.4759(5) 0.2893(4) 0.036(2) Uiso 1 1 d . . . C165 C 1.1576(6) 0.4745(5) 0.3422(4) 0.033(2) Uiso 1 1 d . . . C166 C 1.2103(7) 0.4392(5) 0.3752(4) 0.038(2) Uiso 1 1 d . . . C167 C 1.1618(7) 0.3951(5) 0.4071(4) 0.041(2) Uiso 1 1 d . . . C168 C 1.0580(7) 0.3794(5) 0.4088(4) 0.038(2) Uiso 1 1 d . . . C169 C 1.0205(7) 0.3041(5) 0.4080(4) 0.043(2) Uiso 1 1 d . . . C170 C 0.9361(7) 0.2656(5) 0.3777(4) 0.039(2) Uiso 1 1 d . . . C175 C 0.9619(8) 0.1403(6) 0.1532(4) 0.049(3) Uiso 1 1 d . . . C177 C 0.9851(7) 0.2516(5) 0.1213(4) 0.038(2) Uiso 1 1 d . . . C179 C 1.0779(7) 0.3766(5) 0.1530(4) 0.034(2) Uiso 1 1 d . . . C180 C 1.1678(7) 0.4194(5) 0.1854(4) 0.037(2) Uiso 1 1 d . . . C181 C 1.2459(7) 0.3890(5) 0.1856(4) 0.039(2) Uiso 1 1 d . . . C182 C 1.3038(7) 0.4027(5) 0.2373(4) 0.035(2) Uiso 1 1 d . . . C183 C 1.2824(7) 0.4433(5) 0.2886(4) 0.037(2) Uiso 1 1 d . . . C184 C 1.2880(7) 0.4224(5) 0.3413(4) 0.042(2) Uiso 1 1 d . . . C185 C 1.3134(7) 0.3598(5) 0.3418(4) 0.040(2) Uiso 1 1 d . . . C186 C 1.2635(7) 0.3110(6) 0.3756(4) 0.045(2) Uiso 1 1 d . . . C188 C 1.1020(7) 0.2718(6) 0.4077(4) 0.045(2) Uiso 1 1 d . . . C189 C 1.0917(8) 0.2042(6) 0.3771(4) 0.047(3) Uiso 1 1 d . . . C190 C 1.1686(8) 0.1829(6) 0.3430(4) 0.049(3) Uiso 1 1 d . . . C191 C 1.2538(7) 0.2372(6) 0.3431(4) 0.047(3) Uiso 1 1 d . . . C192 C 1.2980(7) 0.2385(5) 0.2888(4) 0.043(2) Uiso 1 1 d . . . C193 C 1.3361(7) 0.3141(5) 0.2881(4) 0.039(2) Uiso 1 1 d . . . C194 C 1.3312(7) 0.3358(5) 0.2378(4) 0.040(2) Uiso 1 1 d . . . C195 C 1.2884(7) 0.2822(5) 0.1851(4) 0.039(2) Uiso 1 1 d . . . C196 C 1.2353(7) 0.3158(5) 0.1521(4) 0.040(2) Uiso 1 1 d . . . C197 C 1.1521(7) 0.2758(5) 0.1214(4) 0.042(2) Uiso 1 1 d . . . C198 C 1.1125(9) 0.1999(6) 0.1211(5) 0.059(3) Uiso 1 1 d . . . C199 C 1.1641(8) 0.1681(6) 0.1536(4) 0.048(3) Uiso 1 1 d . . . C200 C 1.2534(7) 0.2106(5) 0.1862(4) 0.040(2) Uiso 1 1 d . . . C201 C 1.2601(7) 0.1903(6) 0.2395(4) 0.044(2) Uiso 1 1 d . . . C202 C 1.1714(8) 0.1334(6) 0.2390(4) 0.048(3) Uiso 1 1 d . . . C205 C 0.9689(8) 0.1047(6) 0.2420(5) 0.053(3) Uiso 1 1 d . . . C206 C 1.0231(9) 0.1153(6) 0.2920(5) 0.059(3) Uiso 1 1 d . . . C207 C 1.0029(8) 0.1605(6) 0.3441(4) 0.049(3) Uiso 1 1 d . . . C208 C 1.1282(8) 0.1311(6) 0.2907(5) 0.053(3) Uiso 1 1 d . . . N2 N 0.8232(5) 0.5030(4) 0.3421(3) 0.0287(16) Uani 1 1 d . . . W2 W 0.77315(2) 0.422431(17) 0.266249(14) 0.02333(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.034(5) 0.037(6) 0.030(5) 0.007(4) 0.011(4) 0.013(4) C2 0.071(8) 0.032(6) 0.058(7) 0.022(5) 0.019(6) 0.011(5) C3 0.047(6) 0.037(6) 0.036(5) 0.021(4) 0.022(5) 0.025(5) C4 0.038(6) 0.036(6) 0.027(5) 0.007(4) 0.006(4) 0.010(4) C5 0.057(8) 0.066(9) 0.093(10) 0.030(7) -0.022(7) 0.011(7) C6 0.078(11) 0.090(12) 0.111(12) 0.015(10) -0.037(9) 0.028(9) C7 0.051(8) 0.094(12) 0.078(10) -0.013(9) -0.002(7) 0.020(8) C8 0.070(9) 0.052(8) 0.075(9) 0.009(7) 0.017(7) -0.004(7) C9 0.070(9) 0.042(7) 0.073(8) 0.018(6) 0.001(7) 0.008(6) C10 0.051(6) 0.035(6) 0.028(5) 0.008(4) -0.001(4) 0.016(5) C11 0.059(7) 0.033(6) 0.039(5) 0.011(4) 0.011(5) 0.024(5) C12 0.111(11) 0.067(9) 0.047(7) 0.019(6) 0.007(7) 0.055(8) C13 0.117(12) 0.062(9) 0.093(10) 0.049(8) 0.013(9) 0.053(9) C14 0.104(11) 0.047(8) 0.097(10) 0.044(7) 0.050(9) 0.056(8) C15 0.119(11) 0.035(7) 0.060(7) 0.018(6) 0.046(8) 0.036(7) C16 0.069(7) 0.027(6) 0.047(6) 0.023(5) 0.031(5) 0.018(5) C17 0.056(7) 0.026(5) 0.032(5) 0.011(4) 0.010(5) 0.010(5) C18 0.056(7) 0.028(5) 0.029(5) 0.010(4) 0.016(5) 0.010(5) C19 0.090(9) 0.024(6) 0.051(7) 0.021(5) 0.015(6) -0.008(6) C20 0.118(13) 0.064(9) 0.065(9) 0.027(7) 0.009(9) 0.019(9) C21 0.084(10) 0.056(9) 0.074(9) 0.040(7) -0.001(8) -0.029(7) C22 0.069(9) 0.102(12) 0.076(9) 0.039(9) 0.001(7) -0.022(8) C23 0.062(8) 0.055(8) 0.074(8) 0.042(6) 0.022(7) 0.003(6) C24 0.037(5) 0.013(4) 0.032(5) 0.005(4) 0.014(4) 0.004(4) C25 0.032(6) 0.022(5) 0.078(8) 0.012(5) 0.019(5) 0.007(4) C26 0.047(8) 0.21(2) 0.066(9) -0.016(11) 0.031(7) 0.037(10) C27 0.078(12) 0.21(2) 0.086(12) -0.068(13) 0.054(10) 0.002(14) C28 0.057(11) 0.039(8) 0.31(3) -0.013(13) 0.083(16) 0.008(8) C29 0.063(11) 0.136(17) 0.34(3) 0.15(2) 0.114(16) 0.076(11) C30 0.083(11) 0.122(14) 0.188(17) 0.113(13) 0.064(11) 0.070(11) C31 0.039(5) 0.025(5) 0.028(5) 0.010(4) 0.008(4) 0.011(4) C32 0.047(6) 0.024(5) 0.030(5) 0.010(4) 0.012(4) 0.010(4) C33 0.042(6) 0.039(6) 0.044(6) 0.009(5) 0.002(5) 0.010(5) C34 0.072(8) 0.024(6) 0.051(6) 0.004(5) -0.001(6) 0.021(5) C35 0.069(8) 0.032(6) 0.064(7) 0.027(6) -0.008(6) 0.004(6) C36 0.059(7) 0.047(7) 0.045(6) 0.024(5) 0.005(5) 0.011(6) C37 0.055(6) 0.027(5) 0.030(5) 0.015(4) 0.008(4) 0.008(5) C38 0.032(5) 0.023(5) 0.019(4) 0.007(3) 0.005(4) 0.005(4) C39 0.039(6) 0.038(6) 0.039(5) 0.020(4) 0.014(4) 0.016(5) C40 0.044(6) 0.030(6) 0.052(6) 0.018(5) 0.010(5) 0.006(5) C41 0.055(8) 0.068(9) 0.060(7) 0.039(6) -0.007(6) -0.007(6) C42 0.032(6) 0.118(11) 0.051(7) 0.038(7) 0.014(6) 0.023(7) C43 0.058(8) 0.147(14) 0.055(8) 0.046(9) 0.026(7) 0.060(9) C44 0.064(8) 0.089(9) 0.031(5) 0.026(6) 0.020(5) 0.047(7) C106 0.097(10) 0.057(8) 0.032(6) -0.009(5) 0.019(6) -0.010(7) C107 0.025(5) 0.028(5) 0.036(5) 0.009(4) 0.013(4) 0.015(4) C108 0.039(5) 0.029(5) 0.027(5) 0.018(4) 0.008(4) 0.003(4) C109 0.153(15) 0.082(11) 0.057(8) 0.037(8) -0.016(9) -0.065(10) C110 0.18(2) 0.118(15) 0.083(12) 0.062(11) -0.034(12) -0.084(13) C111 0.102(12) 0.091(12) 0.065(9) 0.043(8) 0.018(8) -0.005(9) C112 0.124(12) 0.059(8) 0.029(6) 0.018(5) 0.006(7) 0.017(8) C113 0.087(9) 0.037(6) 0.045(6) 0.015(5) 0.016(6) 0.005(6) C114 0.037(5) 0.024(5) 0.036(5) 0.015(4) 0.013(4) 0.014(4) C122 0.029(5) 0.025(5) 0.055(6) 0.019(4) 0.005(4) -0.003(4) C123 0.036(6) 0.030(6) 0.063(7) 0.024(5) 0.012(5) 0.012(4) C124 0.057(8) 0.033(7) 0.116(11) 0.019(7) 0.007(8) 0.001(6) C125 0.081(10) 0.038(8) 0.129(13) 0.053(8) 0.004(9) -0.017(7) C126 0.083(10) 0.063(9) 0.086(10) 0.037(8) 0.030(8) -0.001(7) C127 0.072(8) 0.034(6) 0.064(7) 0.027(5) 0.024(6) 0.004(6) C142 0.022(5) 0.032(5) 0.030(5) 0.011(4) 0.007(4) 0.014(4) C209 0.068(11) 0.26(2) 0.072(10) 0.065(13) 0.020(8) 0.028(13) N1 0.043(5) 0.024(4) 0.038(4) 0.012(3) 0.013(4) 0.015(4) S1 0.116(4) 0.091(3) 0.134(4) 0.013(3) 0.016(3) 0.008(3) S2 0.125(5) 0.367(12) 0.107(4) 0.083(6) 0.019(4) 0.018(6) W1 0.0339(2) 0.0218(2) 0.0302(2) 0.01186(15) 0.01173(16) 0.01148(16) C105 0.033(6) 0.040(6) 0.042(6) 0.020(5) 0.013(5) 0.002(4) C115 0.035(5) 0.030(5) 0.036(5) 0.012(4) 0.005(4) 0.013(4) C116 0.040(6) 0.032(6) 0.060(7) 0.008(5) 0.014(5) 0.000(5) C117 0.067(9) 0.041(7) 0.080(9) -0.001(6) 0.002(7) -0.029(6) C118 0.110(12) 0.058(9) 0.042(7) -0.017(6) 0.014(7) -0.004(8) C119 0.065(8) 0.043(7) 0.046(6) 0.007(5) 0.019(6) 0.011(6) C120 0.040(6) 0.028(5) 0.040(5) 0.012(4) 0.006(4) 0.005(4) C121 0.029(5) 0.022(5) 0.035(5) 0.012(4) 0.009(4) 0.008(4) C128 0.021(5) 0.031(5) 0.034(5) 0.015(4) 0.012(4) 0.010(4) C129 0.037(5) 0.036(6) 0.032(5) 0.017(4) 0.013(4) 0.010(4) C130 0.052(7) 0.037(6) 0.046(6) 0.027(5) 0.019(5) 0.013(5) C131 0.062(8) 0.050(7) 0.056(7) 0.030(6) 0.006(6) 0.016(6) C132 0.093(10) 0.074(9) 0.044(7) 0.017(6) -0.013(7) 0.024(8) C133 0.114(12) 0.120(13) 0.048(7) 0.017(8) 0.016(8) 0.077(11) C134 0.095(10) 0.116(12) 0.041(6) 0.029(7) 0.023(7) 0.073(9) C135 0.021(4) 0.017(4) 0.033(5) 0.008(4) 0.006(4) 0.004(3) C136 0.035(5) 0.032(5) 0.034(5) 0.013(4) 0.001(4) 0.015(4) C137 0.037(6) 0.036(6) 0.058(6) 0.014(5) 0.013(5) 0.015(5) C138 0.057(7) 0.047(7) 0.066(7) 0.004(6) 0.012(6) 0.036(6) C139 0.080(9) 0.030(6) 0.078(8) 0.005(6) 0.021(7) 0.040(6) C140 0.064(8) 0.015(5) 0.089(9) 0.012(5) 0.015(7) 0.011(5) C141 0.046(6) 0.020(5) 0.050(6) 0.012(4) 0.011(5) 0.010(4) C143 0.038(5) 0.029(5) 0.030(5) 0.010(4) 0.007(4) 0.017(4) C144 0.050(7) 0.037(6) 0.046(6) 0.015(5) 0.008(5) 0.018(5) C145 0.075(9) 0.073(9) 0.039(6) 0.009(6) -0.003(6) 0.048(7) C146 0.079(9) 0.070(9) 0.050(7) 0.023(6) 0.004(7) 0.039(8) C147 0.061(8) 0.054(8) 0.084(9) 0.045(7) 0.024(7) 0.015(6) C148 0.037(6) 0.039(6) 0.053(6) 0.030(5) 0.008(5) 0.016(5) N2 0.030(4) 0.027(4) 0.033(4) 0.012(3) 0.001(3) 0.012(3) W2 0.0254(2) 0.0196(2) 0.0277(2) 0.00937(15) 0.00630(15) 0.00740(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.114(11) . ? C1 C2 1.455(13) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.430(13) . ? C3 W1 1.777(10) . ? C4 C9 1.341(14) . ? C4 C5 1.400(14) . ? C5 C6 1.388(17) . ? C5 H5 0.9500 . ? C6 C7 1.383(19) . ? C6 H6 0.9500 . ? C7 C8 1.336(18) . ? C7 H7 0.9500 . ? C8 C9 1.392(17) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C38 1.418(12) . ? C10 C17 1.451(13) . ? C10 C11 1.474(12) . ? C10 W1 2.437(9) . ? C11 C16 1.388(13) . ? C11 C12 1.404(14) . ? C12 C13 1.375(15) . ? C12 H12 0.9500 . ? C13 C14 1.396(18) . ? C13 H13 0.9500 . ? C14 C15 1.386(17) . ? C14 H14 0.9500 . ? C15 C16 1.353(13) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C24 1.414(11) . ? C17 C18 1.470(13) . ? C17 W1 2.367(9) . ? C18 C23 1.350(15) . ? C18 C19 1.412(13) . ? C19 C20 1.373(16) . ? C19 H19 0.9500 . ? C20 C21 1.370(18) . ? C20 H20 0.9500 . ? C21 C22 1.369(17) . ? C21 H21 0.9500 . ? C22 C23 1.392(15) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C31 1.457(12) . ? C24 C25 1.510(12) . ? C24 W1 2.346(8) . ? C25 C26 1.359(16) . ? C25 C30 1.358(17) . ? C26 C27 1.38(2) . ? C26 H26 0.9500 . ? C27 C28 1.39(3) . ? C27 H27 0.9500 . ? C28 C29 1.36(3) . ? C28 H28 0.9500 . ? C29 C30 1.347(18) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C38 1.434(11) . ? C31 C32 1.490(12) . ? C31 W1 2.495(8) . ? C32 C37 1.403(12) . ? C32 C33 1.394(12) . ? C33 C34 1.404(13) . ? C33 H33 0.9500 . ? C34 C35 1.368(14) . ? C34 H34 0.9500 . ? C35 C36 1.395(14) . ? C35 H35 0.9500 . ? C36 C37 1.398(13) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.494(12) . ? C38 W1 2.596(8) . ? C39 C44 1.419(13) . ? C39 C40 1.404(13) . ? C40 C41 1.373(14) . ? C40 H40 0.9500 . ? C41 C42 1.366(16) . ? C41 H41 0.9500 . ? C42 C43 1.366(17) . ? C42 H42 0.9500 . ? C43 C44 1.384(15) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C56 1.493(12) . ? C45 C53 1.481(12) . ? C45 C46 1.526(11) . ? C45 W1 2.253(8) . ? C46 C47 1.473(12) . ? C46 C50 1.462(12) . ? C46 W1 2.229(8) . ? C47 C58 1.341(13) . ? C47 C48 1.461(13) . ? C48 C49 1.396(15) . ? C48 C61 1.423(15) . ? C49 C64 1.412(15) . ? C49 C50 1.453(13) . ? C50 C51 1.357(13) . ? C51 C52 1.474(13) . ? C51 C66 1.470(14) . ? C52 C53 1.384(13) . ? C52 C68 1.446(14) . ? C53 C54 1.426(13) . ? C54 C55 1.395(14) . ? C54 C70 1.434(14) . ? C55 C73 1.432(15) . ? C55 C56 1.426(13) . ? C56 C57 1.367(14) . ? C57 C58 1.478(14) . ? C57 C79 1.472(15) . ? C58 C59 1.471(14) . ? C59 C60 1.367(15) . ? C59 C78 1.409(16) . ? C60 C61 1.378(16) . ? C60 C81 1.498(16) . ? C61 C62 1.461(15) . ? C62 C63 1.285(15) . ? C62 C82 1.465(16) . ? C63 C85 1.477(15) . ? C63 C64 1.502(15) . ? C64 C65 1.337(16) . ? C65 C66 1.435(15) . ? C65 C86 1.512(16) . ? C66 C67 1.410(15) . ? C67 C88 1.439(16) . ? C67 C68 1.433(15) . ? C68 C69 1.385(15) . ? C69 C70 1.357(14) . ? C69 C92 1.524(16) . ? C70 C71 1.562(16) . ? C71 C72 1.277(16) . ? C71 C93 1.498(16) . ? C72 C73 1.479(16) . ? C72 C104 1.518(16) . ? C73 C74 1.376(16) . ? C74 C79 1.369(16) . ? C74 C75 1.555(16) . ? C75 C104 1.304(17) . ? C75 C76 1.421(16) . ? C76 C77 1.405(16) . ? C76 C101 1.511(16) . ? C77 C78 1.437(16) . ? C77 C80 1.422(16) . ? C78 C79 1.451(16) . ? C80 C81 1.378(16) . ? C80 C100 1.517(16) . ? C81 C82 1.373(16) . ? C82 C83 1.409(15) . ? C83 C84 1.373(15) . ? C83 C99 1.460(15) . ? C84 C85 1.435(15) . ? C84 C98 1.451(15) . ? C85 C86 1.393(16) . ? C86 C87 1.322(15) . ? C87 C88 1.456(16) . ? C87 C91 1.469(15) . ? C88 C89 1.379(16) . ? C89 C92 1.411(16) . ? C89 C90 1.492(16) . ? C90 C95 1.390(15) . ? C90 C91 1.450(15) . ? C91 C98 1.384(15) . ? C92 C93 1.360(16) . ? C93 C94 1.419(16) . ? C94 C103 1.378(16) . ? C94 C95 1.464(15) . ? C95 C96 1.432(15) . ? C96 C97 1.380(14) . ? C96 C102 1.432(15) . ? C97 C99 1.424(14) . ? C97 C98 1.451(14) . ? C99 C100 1.365(14) . ? C100 C101 1.436(16) . ? C101 C102 1.400(16) . ? C102 C103 1.477(16) . ? C103 C104 1.495(16) . ? C106 C105 1.454(13) . ? C106 H10A 0.9800 . ? C106 H10B 0.9800 . ? C106 H10C 0.9800 . ? C107 C108 1.447(11) . ? C107 W2 1.786(8) . ? C108 C109 1.360(15) . ? C108 C113 1.372(13) . ? C109 C110 1.374(17) . ? C109 H109 0.9500 . ? C110 C111 1.326(19) . ? C110 H110 0.9500 . ? C111 C112 1.359(17) . ? C111 H111 0.9500 . ? C112 C113 1.381(14) . ? C112 H112 0.9500 . ? C113 H113 0.9500 . ? C114 C142 1.432(11) . ? C114 C121 1.457(11) . ? C114 C115 1.482(12) . ? C114 W2 2.426(9) . ? C122 C127 1.395(13) . ? C122 C123 1.387(13) . ? C122 C121 1.503(11) . ? C123 C124 1.370(14) . ? C123 H123 0.9500 . ? C124 C125 1.386(17) . ? C124 H124 0.9500 . ? C125 C126 1.395(18) . ? C125 H125 0.9500 . ? C126 C127 1.396(15) . ? C126 H126 0.9500 . ? C127 H127 0.9500 . ? C142 C143 1.460(11) . ? C142 C135 1.437(11) . ? C142 W2 2.397(8) . ? C160 C161 1.365(11) . ? C160 C159 1.456(12) . ? C160 C149 1.493(11) . ? C171 C207 1.397(14) . ? C171 C172 1.443(13) . ? C171 C170 1.457(13) . ? C172 C173 1.367(12) . ? C172 C156 1.439(13) . ? C173 C174 1.443(13) . ? C173 C205 1.458(14) . ? C174 C158 1.400(13) . ? C174 C175 1.470(13) . ? C176 C175 1.356(13) . ? C176 C177 1.444(13) . ? C176 C198 1.439(14) . ? C178 C179 1.379(12) . ? C178 C177 1.427(13) . ? C178 C197 1.460(13) . ? C187 C186 1.402(13) . ? C187 C167 1.451(13) . ? C187 C188 1.461(13) . ? C203 C204 1.423(15) . ? C203 C199 1.428(14) . ? C203 C202 1.424(14) . ? C204 C205 1.450(14) . ? C204 C175 1.480(14) . ? C209 S1 1.504(17) . ? C209 S2 1.535(18) . ? N1 W1 2.116(7) . ? C105 N2 1.136(11) . ? C115 C116 1.388(13) . ? C115 C120 1.406(12) . ? C116 C117 1.381(14) . ? C116 H116 0.9500 . ? C117 C118 1.350(16) . ? C117 H117 0.9500 . ? C118 C119 1.377(16) . ? C118 H118 0.9500 . ? C119 C120 1.354(13) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C128 1.409(11) . ? C121 W2 2.580(8) . ? C128 C135 1.457(11) . ? C128 C129 1.492(11) . ? C128 W2 2.493(8) . ? C129 C130 1.370(13) . ? C129 C134 1.388(13) . ? C130 C131 1.376(13) . ? C130 H130 0.9500 . ? C131 C132 1.368(15) . ? C131 H131 0.9500 . ? C132 C133 1.374(16) . ? C132 H132 0.9500 . ? C133 C134 1.408(15) . ? C133 H133 0.9500 . ? C134 H134 0.9500 . ? C135 C136 1.494(11) . ? C135 W2 2.377(8) . ? C136 C137 1.382(12) . ? C136 C141 1.388(12) . ? C137 C138 1.374(13) . ? C137 H137 0.9500 . ? C138 C139 1.361(15) . ? C138 H138 0.9500 . ? C139 C140 1.372(15) . ? C139 H139 0.9500 . ? C140 C141 1.385(12) . ? C140 H140 0.9500 . ? C141 H141 0.9500 . ? C143 C148 1.380(12) . ? C143 C144 1.401(13) . ? C144 C145 1.413(13) . ? C144 H144 0.9500 . ? C145 C146 1.355(16) . ? C145 H145 0.9500 . ? C146 C147 1.368(16) . ? C146 H146 0.9500 . ? C147 C148 1.410(14) . ? C147 H147 0.9500 . ? C148 H148 0.9500 . ? C149 C157 1.449(11) . ? C149 C150 1.521(11) . ? C149 W2 2.248(8) . ? C150 C151 1.479(11) . ? C150 C154 1.483(11) . ? C150 W2 2.218(8) . ? C151 C162 1.364(11) . ? C151 C152 1.453(11) . ? C152 C165 1.382(12) . ? C152 C153 1.441(12) . ? C153 C168 1.419(12) . ? C153 C154 1.423(12) . ? C154 C155 1.361(11) . ? C155 C170 1.447(12) . ? C155 C156 1.497(12) . ? C156 C157 1.374(11) . ? C157 C158 1.447(11) . ? C158 C159 1.438(12) . ? C159 C177 1.424(12) . ? C161 C179 1.451(12) . ? C161 C162 1.464(11) . ? C162 C163 1.436(12) . ? C163 C164 1.378(12) . ? C163 C180 1.460(12) . ? C164 C165 1.426(12) . ? C164 C183 1.463(12) . ? C165 C166 1.484(12) . ? C166 C167 1.362(12) . ? C166 C184 1.448(13) . ? C167 C168 1.456(13) . ? C168 C169 1.444(13) . ? C169 C170 1.360(13) . ? C169 C188 1.470(14) . ? C179 C180 1.458(13) . ? C180 C181 1.403(13) . ? C181 C182 1.421(12) . ? C181 C196 1.447(13) . ? C182 C183 1.381(12) . ? C182 C194 1.473(13) . ? C183 C184 1.424(12) . ? C184 C185 1.375(13) . ? C185 C186 1.462(13) . ? C185 C193 1.475(12) . ? C186 C191 1.451(14) . ? C188 C189 1.332(13) . ? C189 C207 1.455(14) . ? C189 C190 1.469(14) . ? C190 C191 1.414(14) . ? C190 C208 1.428(14) . ? C191 C192 1.455(13) . ? C192 C201 1.338(13) . ? C192 C193 1.460(13) . ? C193 C194 1.376(12) . ? C194 C195 1.457(13) . ? C195 C200 1.383(13) . ? C195 C196 1.464(13) . ? C196 C197 1.356(13) . ? C197 C198 1.460(14) . ? C198 C199 1.419(15) . ? C199 C200 1.450(14) . ? C200 C201 1.436(13) . ? C201 C202 1.474(14) . ? C202 C208 1.395(14) . ? C205 C206 1.368(14) . ? C206 C207 1.431(14) . ? C206 C208 1.471(15) . ? N2 W2 2.092(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 177.2(10) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 W1 177.6(7) . . ? C9 C4 C5 116.5(10) . . ? C9 C4 C3 124.9(10) . . ? C5 C4 C3 118.2(9) . . ? C4 C5 C6 121.4(13) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C7 118.1(13) . . ? C5 C6 H6 121.0 . . ? C7 C6 H6 121.0 . . ? C8 C7 C6 121.8(14) . . ? C8 C7 H7 119.1 . . ? C6 C7 H7 119.1 . . ? C7 C8 C9 118.1(13) . . ? C7 C8 H8 121.0 . . ? C9 C8 H8 121.0 . . ? C4 C9 C8 123.8(12) . . ? C4 C9 H9 118.1 . . ? C8 C9 H9 118.1 . . ? C38 C10 C17 108.0(8) . . ? C38 C10 C11 126.6(9) . . ? C17 C10 C11 123.1(9) . . ? C38 C10 W1 79.9(5) . . ? C17 C10 W1 69.8(5) . . ? C11 C10 W1 129.5(6) . . ? C16 C11 C12 118.9(9) . . ? C16 C11 C10 122.5(9) . . ? C12 C11 C10 118.6(9) . . ? C13 C12 C11 120.8(12) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C12 C13 C14 118.8(12) . . ? C12 C13 H13 120.6 . . ? C14 C13 H13 120.6 . . ? C13 C14 C15 120.2(10) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C16 C15 C14 120.6(11) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 120.6(11) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C24 C17 C10 107.1(8) . . ? C24 C17 C18 127.3(9) . . ? C10 C17 C18 124.7(8) . . ? C24 C17 W1 71.7(5) . . ? C10 C17 W1 75.1(5) . . ? C18 C17 W1 126.8(6) . . ? C23 C18 C19 117.6(10) . . ? C23 C18 C17 122.3(9) . . ? C19 C18 C17 120.1(10) . . ? C20 C19 C18 120.7(12) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 121.0(12) . . ? C19 C20 H20 119.5 . . ? C21 C20 H20 119.5 . . ? C22 C21 C20 118.4(12) . . ? C22 C21 H21 120.8 . . ? C20 C21 H21 120.8 . . ? C21 C22 C23 121.0(13) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C22 C23 C18 121.3(11) . . ? C22 C23 H23 119.3 . . ? C18 C23 H23 119.3 . . ? C17 C24 C31 109.2(8) . . ? C17 C24 C25 121.4(8) . . ? C31 C24 C25 126.8(7) . . ? C17 C24 W1 73.4(5) . . ? C31 C24 W1 78.2(5) . . ? C25 C24 W1 129.3(7) . . ? C26 C25 C30 118.0(12) . . ? C26 C25 C24 116.9(11) . . ? C30 C25 C24 124.9(11) . . ? C27 C26 C25 121.1(17) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 119.6(18) . . ? C26 C27 H27 120.2 . . ? C28 C27 H27 120.2 . . ? C29 C28 C27 117.8(14) . . ? C29 C28 H28 121.1 . . ? C27 C28 H28 121.1 . . ? C30 C29 C28 121(2) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C25 C30 C29 121.9(17) . . ? C25 C30 H30 119.0 . . ? C29 C30 H30 119.0 . . ? C38 C31 C24 106.1(7) . . ? C38 C31 C32 123.9(8) . . ? C24 C31 C32 130.0(8) . . ? C38 C31 W1 77.6(5) . . ? C24 C31 W1 67.0(4) . . ? C32 C31 W1 119.9(5) . . ? C37 C32 C33 120.1(8) . . ? C37 C32 C31 118.0(8) . . ? C33 C32 C31 121.9(8) . . ? C34 C33 C32 119.0(9) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C35 C34 C33 121.0(10) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C34 C35 C36 120.4(10) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C37 C36 C35 119.5(10) . . ? C37 C36 H36 120.2 . . ? C35 C36 H36 120.2 . . ? C32 C37 C36 120.0(9) . . ? C32 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C31 C38 C10 109.0(8) . . ? C31 C38 C39 123.8(8) . . ? C10 C38 C39 125.5(8) . . ? C31 C38 W1 69.8(5) . . ? C10 C38 W1 67.5(5) . . ? C39 C38 W1 140.4(5) . . ? C44 C39 C40 117.1(9) . . ? C44 C39 C38 122.7(9) . . ? C40 C39 C38 119.5(8) . . ? C41 C40 C39 120.9(10) . . ? C41 C40 H40 119.6 . . ? C39 C40 H40 119.6 . . ? C40 C41 C42 121.7(12) . . ? C40 C41 H41 119.2 . . ? C42 C41 H41 119.2 . . ? C43 C42 C41 118.7(11) . . ? C43 C42 H42 120.7 . . ? C41 C42 H42 120.7 . . ? C44 C43 C42 122.0(11) . . ? C44 C43 H43 119.0 . . ? C42 C43 H43 119.0 . . ? C43 C44 C39 119.7(11) . . ? C43 C44 H44 120.2 . . ? C39 C44 H44 120.2 . . ? C56 C45 C53 103.5(7) . . ? C56 C45 C46 115.0(7) . . ? C53 C45 C46 116.5(7) . . ? C56 C45 W1 126.9(6) . . ? C53 C45 W1 122.1(6) . . ? C46 C45 W1 69.3(4) . . ? C47 C46 C50 105.4(7) . . ? C47 C46 C45 117.6(7) . . ? C50 C46 C45 116.5(7) . . ? C47 C46 W1 124.3(6) . . ? C50 C46 W1 119.3(6) . . ? C45 C46 W1 70.9(4) . . ? C58 C47 C46 123.9(9) . . ? C58 C47 C48 120.6(9) . . ? C46 C47 C48 107.3(8) . . ? C49 C48 C61 120.9(10) . . ? C49 C48 C47 109.1(10) . . ? C61 C48 C47 118.6(10) . . ? C48 C49 C64 121.9(11) . . ? C48 C49 C50 108.6(9) . . ? C64 C49 C50 119.1(10) . . ? C51 C50 C49 120.9(9) . . ? C51 C50 C46 123.5(9) . . ? C49 C50 C46 108.4(8) . . ? C50 C51 C52 120.5(9) . . ? C50 C51 C66 118.9(9) . . ? C52 C51 C66 106.6(9) . . ? C53 C52 C68 120.8(9) . . ? C53 C52 C51 119.2(9) . . ? C68 C52 C51 107.6(9) . . ? C52 C53 C54 119.8(9) . . ? C52 C53 C45 122.7(9) . . ? C54 C53 C45 108.4(8) . . ? C55 C54 C70 123.7(10) . . ? C55 C54 C53 109.5(9) . . ? C70 C54 C53 116.7(9) . . ? C54 C55 C73 121.5(10) . . ? C54 C55 C56 109.0(9) . . ? C73 C55 C56 118.4(10) . . ? C57 C56 C55 120.7(9) . . ? C57 C56 C45 122.4(9) . . ? C55 C56 C45 108.3(8) . . ? C56 C57 C58 121.4(10) . . ? C56 C57 C79 120.1(10) . . ? C58 C57 C79 107.5(9) . . ? C47 C58 C57 119.0(9) . . ? C47 C58 C59 119.8(9) . . ? C57 C58 C59 107.6(9) . . ? C60 C59 C78 124.1(11) . . ? C60 C59 C58 118.9(11) . . ? C78 C59 C58 107.2(10) . . ? C61 C60 C59 122.7(12) . . ? C61 C60 C81 106.5(11) . . ? C59 C60 C81 119.4(11) . . ? C60 C61 C48 119.3(11) . . ? C60 C61 C62 111.3(11) . . ? C48 C61 C62 116.9(11) . . ? C63 C62 C61 122.4(12) . . ? C63 C62 C82 121.1(11) . . ? C61 C62 C82 103.8(10) . . ? C62 C63 C85 123.5(12) . . ? C62 C63 C64 122.4(11) . . ? C85 C63 C64 102.2(10) . . ? C65 C64 C49 121.1(12) . . ? C65 C64 C63 110.4(11) . . ? C49 C64 C63 115.4(10) . . ? C64 C65 C66 121.4(11) . . ? C64 C65 C86 110.6(11) . . ? C66 C65 C86 115.2(11) . . ? C67 C66 C65 123.1(10) . . ? C67 C66 C51 107.9(10) . . ? C65 C66 C51 118.5(10) . . ? C66 C67 C88 120.0(11) . . ? C66 C67 C68 110.1(10) . . ? C88 C67 C68 118.7(11) . . ? C69 C68 C67 123.2(11) . . ? C69 C68 C52 119.1(10) . . ? C67 C68 C52 107.8(10) . . ? C70 C69 C68 119.7(11) . . ? C70 C69 C92 107.7(11) . . ? C68 C69 C92 118.8(11) . . ? C69 C70 C54 123.5(10) . . ? C69 C70 C71 111.3(10) . . ? C54 C70 C71 113.0(10) . . ? C72 C71 C70 121.8(12) . . ? C72 C71 C93 124.7(12) . . ? C70 C71 C93 100.1(10) . . ? C71 C72 C73 124.3(12) . . ? C71 C72 C104 122.6(12) . . ? C73 C72 C104 100.4(10) . . ? C74 C73 C55 119.8(11) . . ? C74 C73 C72 113.7(11) . . ? C55 C73 C72 115.7(11) . . ? C79 C74 C73 123.0(12) . . ? C79 C74 C75 118.5(11) . . ? C73 C74 C75 104.5(11) . . ? C104 C75 C76 126.4(12) . . ? C104 C75 C74 107.9(12) . . ? C76 C75 C74 113.8(11) . . ? C77 C76 C75 126.7(12) . . ? C77 C76 C101 106.5(11) . . ? C75 C76 C101 114.3(11) . . ? C76 C77 C78 118.1(12) . . ? C76 C77 C80 112.5(11) . . ? C78 C77 C80 117.7(12) . . ? C79 C78 C77 118.2(12) . . ? C79 C78 C59 111.5(11) . . ? C77 C78 C59 117.9(12) . . ? C74 C79 C78 124.4(11) . . ? C74 C79 C57 117.8(11) . . ? C78 C79 C57 106.1(10) . . ? C81 C80 C77 125.6(12) . . ? C81 C80 C100 117.0(11) . . ? C77 C80 C100 105.9(11) . . ? C82 C81 C80 123.0(12) . . ? C82 C81 C60 107.5(11) . . ? C80 C81 C60 115.2(11) . . ? C81 C82 C62 110.8(11) . . ? C81 C82 C83 121.3(12) . . ? C62 C82 C83 117.0(11) . . ? C84 C83 C82 122.2(11) . . ? C84 C83 C99 107.7(10) . . ? C82 C83 C99 118.5(10) . . ? C83 C84 C85 120.7(11) . . ? C83 C84 C98 110.0(10) . . ? C85 C84 C98 117.1(10) . . ? C86 C85 C84 121.2(11) . . ? C86 C85 C63 112.9(11) . . ? C84 C85 C63 115.4(11) . . ? C87 C86 C85 121.9(12) . . ? C87 C86 C65 120.7(11) . . ? C85 C86 C65 103.8(11) . . ? C86 C87 C88 124.2(11) . . ? C86 C87 C91 119.9(12) . . ? C88 C87 C91 103.9(10) . . ? C89 C88 C67 118.0(12) . . ? C89 C88 C87 112.2(12) . . ? C67 C88 C87 116.8(11) . . ? C92 C89 C88 126.9(12) . . ? C92 C89 C90 114.1(11) . . ? C88 C89 C90 108.2(11) . . ? C95 C90 C91 119.9(11) . . ? C95 C90 C89 121.4(10) . . ? C91 C90 C89 105.1(10) . . ? C98 C91 C90 118.8(11) . . ? C98 C91 C87 120.1(11) . . ? C90 C91 C87 110.4(10) . . ? C93 C92 C89 126.0(12) . . ? C93 C92 C69 107.6(11) . . ? C89 C92 C69 114.4(11) . . ? C92 C93 C94 120.0(12) . . ? C92 C93 C71 113.2(11) . . ? C94 C93 C71 114.8(11) . . ? C103 C94 C93 122.5(11) . . ? C103 C94 C95 107.4(11) . . ? C93 C94 C95 118.3(11) . . ? C90 C95 C96 120.6(11) . . ? C90 C95 C94 120.1(11) . . ? C96 C95 C94 108.2(10) . . ? C97 C96 C102 119.3(10) . . ? C97 C96 C95 120.1(10) . . ? C102 C96 C95 108.4(10) . . ? C96 C97 C99 121.9(10) . . ? C96 C97 C98 119.4(10) . . ? C99 C97 C98 107.1(9) . . ? C91 C98 C97 121.1(10) . . ? C91 C98 C84 119.7(10) . . ? C97 C98 C84 106.7(9) . . ? C100 C99 C97 118.8(10) . . ? C100 C99 C83 120.3(10) . . ? C97 C99 C83 108.4(10) . . ? C99 C100 C101 120.9(11) . . ? C99 C100 C80 119.8(11) . . ? C101 C100 C80 107.4(10) . . ? C102 C101 C100 119.9(11) . . ? C102 C101 C76 120.2(11) . . ? C100 C101 C76 107.7(10) . . ? C96 C102 C101 119.1(11) . . ? C96 C102 C103 106.0(10) . . ? C101 C102 C103 122.7(11) . . ? C94 C103 C102 110.0(11) . . ? C94 C103 C104 122.7(12) . . ? C102 C103 C104 113.6(11) . . ? C75 C104 C72 113.6(12) . . ? C75 C104 C103 122.7(13) . . ? C72 C104 C103 112.4(11) . . ? C105 C106 H10A 109.5 . . ? C105 C106 H10B 109.5 . . ? H10A C106 H10B 109.5 . . ? C105 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10B C106 H10C 109.5 . . ? C108 C107 W2 173.0(7) . . ? C109 C108 C113 116.8(9) . . ? C109 C108 C107 120.6(9) . . ? C113 C108 C107 122.6(8) . . ? C110 C109 C108 120.5(13) . . ? C110 C109 H109 119.7 . . ? C108 C109 H109 119.7 . . ? C111 C110 C109 121.7(15) . . ? C111 C110 H110 119.2 . . ? C109 C110 H110 119.2 . . ? C110 C111 C112 120.2(12) . . ? C110 C111 H111 119.9 . . ? C112 C111 H111 119.9 . . ? C111 C112 C113 118.0(11) . . ? C111 C112 H112 121.0 . . ? C113 C112 H112 121.0 . . ? C108 C113 C112 122.7(10) . . ? C108 C113 H113 118.7 . . ? C112 C113 H113 118.7 . . ? C142 C114 C121 107.6(7) . . ? C142 C114 C115 124.1(7) . . ? C121 C114 C115 126.8(8) . . ? C142 C114 W2 71.6(5) . . ? C121 C114 W2 79.0(5) . . ? C115 C114 W2 126.1(6) . . ? C127 C122 C123 119.5(9) . . ? C127 C122 C121 117.3(9) . . ? C123 C122 C121 122.8(8) . . ? C124 C123 C122 121.6(10) . . ? C124 C123 H123 119.2 . . ? C122 C123 H123 119.2 . . ? C123 C124 C125 119.3(12) . . ? C123 C124 H124 120.3 . . ? C125 C124 H124 120.3 . . ? C126 C125 C124 120.1(11) . . ? C126 C125 H125 119.9 . . ? C124 C125 H125 119.9 . . ? C125 C126 C127 120.3(11) . . ? C125 C126 H126 119.9 . . ? C127 C126 H126 119.9 . . ? C122 C127 C126 119.0(11) . . ? C122 C127 H127 120.5 . . ? C126 C127 H127 120.5 . . ? C143 C142 C135 124.4(7) . . ? C143 C142 C114 127.2(8) . . ? C135 C142 C114 107.8(7) . . ? C143 C142 W2 127.1(6) . . ? C135 C142 W2 71.7(5) . . ? C114 C142 W2 73.8(5) . . ? C161 C160 C159 118.8(8) . . ? C161 C160 C149 124.3(7) . . ? C159 C160 C149 108.1(7) . . ? C207 C171 C172 119.1(9) . . ? C207 C171 C170 119.8(10) . . ? C172 C171 C170 108.9(9) . . ? C173 C172 C171 121.0(9) . . ? C173 C172 C156 120.3(9) . . ? C171 C172 C156 108.3(8) . . ? C172 C173 C174 120.1(9) . . ? C172 C173 C205 118.8(9) . . ? C174 C173 C205 108.2(8) . . ? C158 C174 C173 118.5(9) . . ? C158 C174 C175 117.9(9) . . ? C173 C174 C175 110.0(9) . . ? C175 C176 C177 121.2(9) . . ? C175 C176 C198 120.2(10) . . ? C177 C176 C198 106.7(9) . . ? C179 C178 C177 119.8(8) . . ? C179 C178 C197 119.9(9) . . ? C177 C178 C197 108.0(8) . . ? C186 C187 C167 120.1(9) . . ? C186 C187 C188 118.0(9) . . ? C167 C187 C188 109.0(9) . . ? C204 C203 C199 120.4(10) . . ? C204 C203 C202 119.9(10) . . ? C199 C203 C202 108.4(9) . . ? C203 C204 C205 119.1(10) . . ? C203 C204 C175 117.5(10) . . ? C205 C204 C175 110.1(9) . . ? S1 C209 S2 170.2(17) . . ? C1 N1 W1 169.8(8) . . ? C3 W1 N1 95.0(3) . . ? C3 W1 C46 93.6(3) . . ? N1 W1 C46 76.2(3) . . ? C3 W1 C45 90.6(3) . . ? N1 W1 C45 116.0(3) . . ? C46 W1 C45 39.8(3) . . ? C3 W1 C24 104.6(3) . . ? N1 W1 C24 87.6(3) . . ? C46 W1 C24 156.7(3) . . ? C45 W1 C24 151.0(3) . . ? C3 W1 C17 93.8(4) . . ? N1 W1 C17 122.0(3) . . ? C46 W1 C17 159.7(3) . . ? C45 W1 C17 121.2(3) . . ? C24 W1 C17 34.9(3) . . ? C3 W1 C10 117.6(4) . . ? N1 W1 C10 136.1(3) . . ? C46 W1 C10 125.8(3) . . ? C45 W1 C10 93.5(3) . . ? C24 W1 C10 57.6(3) . . ? C17 W1 C10 35.1(3) . . ? C3 W1 C31 138.7(3) . . ? N1 W1 C31 80.0(3) . . ? C46 W1 C31 123.9(3) . . ? C45 W1 C31 128.6(3) . . ? C24 W1 C31 34.9(3) . . ? C17 W1 C31 57.5(3) . . ? C10 W1 C31 56.2(3) . . ? C3 W1 C38 148.5(3) . . ? N1 W1 C38 107.0(3) . . ? C46 W1 C38 113.2(3) . . ? C45 W1 C38 99.3(3) . . ? C24 W1 C38 55.5(3) . . ? C17 W1 C38 55.5(3) . . ? C10 W1 C38 32.5(3) . . ? C31 W1 C38 32.6(3) . . ? N2 C105 C106 176.7(11) . . ? C116 C115 C120 119.1(9) . . ? C116 C115 C114 119.8(8) . . ? C120 C115 C114 121.1(8) . . ? C115 C116 C117 118.8(10) . . ? C115 C116 H116 120.6 . . ? C117 C116 H116 120.6 . . ? C118 C117 C116 121.1(11) . . ? C118 C117 H117 119.4 . . ? C116 C117 H117 119.4 . . ? C117 C118 C119 120.8(10) . . ? C117 C118 H118 119.6 . . ? C119 C118 H118 119.6 . . ? C118 C119 C120 119.6(10) . . ? C118 C119 H119 120.2 . . ? C120 C119 H119 120.2 . . ? C119 C120 C115 120.6(9) . . ? C119 C120 H120 119.7 . . ? C115 C120 H120 119.7 . . ? C128 C121 C114 108.3(7) . . ? C128 C121 C122 127.6(8) . . ? C114 C121 C122 123.7(8) . . ? C128 C121 W2 70.5(5) . . ? C114 C121 W2 67.3(5) . . ? C122 C121 W2 133.7(6) . . ? C121 C128 C135 107.9(7) . . ? C121 C128 C129 125.6(7) . . ? C135 C128 C129 126.5(7) . . ? C121 C128 W2 77.3(5) . . ? C135 C128 W2 68.3(4) . . ? C129 C128 W2 118.1(6) . . ? C130 C129 C134 116.4(9) . . ? C130 C129 C128 120.2(8) . . ? C134 C129 C128 123.3(9) . . ? C129 C130 C131 123.2(10) . . ? C129 C130 H130 118.4 . . ? C131 C130 H130 118.4 . . ? C132 C131 C130 120.8(11) . . ? C132 C131 H131 119.6 . . ? C130 C131 H131 119.6 . . ? C131 C132 C133 117.6(11) . . ? C131 C132 H132 121.2 . . ? C133 C132 H132 121.2 . . ? C132 C133 C134 121.5(12) . . ? C132 C133 H133 119.3 . . ? C134 C133 H133 119.3 . . ? C129 C134 C133 120.4(11) . . ? C129 C134 H134 119.8 . . ? C133 C134 H134 119.8 . . ? C142 C135 C128 107.8(7) . . ? C142 C135 C136 124.1(7) . . ? C128 C135 C136 126.9(7) . . ? C142 C135 W2 73.2(4) . . ? C128 C135 W2 77.0(4) . . ? C136 C135 W2 124.9(6) . . ? C137 C136 C141 117.3(8) . . ? C137 C136 C135 117.0(8) . . ? C141 C136 C135 125.5(8) . . ? C138 C137 C136 121.9(10) . . ? C138 C137 H137 119.0 . . ? C136 C137 H137 119.0 . . ? C137 C138 C139 119.9(10) . . ? C137 C138 H138 120.1 . . ? C139 C138 H138 120.1 . . ? C140 C139 C138 119.8(9) . . ? C140 C139 H139 120.1 . . ? C138 C139 H139 120.1 . . ? C139 C140 C141 120.2(10) . . ? C139 C140 H140 119.9 . . ? C141 C140 H140 119.9 . . ? C140 C141 C136 120.7(9) . . ? C140 C141 H141 119.7 . . ? C136 C141 H141 119.7 . . ? C148 C143 C144 118.3(8) . . ? C148 C143 C142 123.9(9) . . ? C144 C143 C142 117.7(8) . . ? C145 C144 C143 119.3(10) . . ? C145 C144 H144 120.3 . . ? C143 C144 H144 120.3 . . ? C146 C145 C144 122.0(12) . . ? C146 C145 H145 119.0 . . ? C144 C145 H145 119.0 . . ? C147 C146 C145 118.7(11) . . ? C147 C146 H146 120.6 . . ? C145 C146 H146 120.6 . . ? C146 C147 C148 121.1(11) . . ? C146 C147 H147 119.4 . . ? C148 C147 H147 119.5 . . ? C143 C148 C147 120.6(10) . . ? C143 C148 H148 119.7 . . ? C147 C148 H148 119.7 . . ? C157 C149 C160 104.8(7) . . ? C157 C149 C150 116.4(7) . . ? C160 C149 C150 113.7(7) . . ? C157 C149 W2 128.3(6) . . ? C160 C149 W2 120.1(5) . . ? C150 C149 W2 69.0(4) . . ? C151 C150 C154 103.9(7) . . ? C151 C150 C149 118.3(7) . . ? C154 C150 C149 116.7(7) . . ? C151 C150 W2 119.4(6) . . ? C154 C150 W2 125.4(5) . . ? C149 C150 W2 71.2(4) . . ? C162 C151 C152 119.3(8) . . ? C162 C151 C150 123.4(8) . . ? C152 C151 C150 109.1(7) . . ? C165 C152 C151 120.2(8) . . ? C165 C152 C153 121.4(8) . . ? C151 C152 C153 107.5(7) . . ? C168 C153 C154 120.5(8) . . ? C168 C153 C152 119.8(8) . . ? C154 C153 C152 108.6(7) . . ? C155 C154 C153 119.4(8) . . ? C155 C154 C150 123.0(7) . . ? C153 C154 C150 109.6(7) . . ? C154 C155 C170 121.2(8) . . ? C154 C155 C156 120.0(8) . . ? C170 C155 C156 107.1(8) . . ? C157 C156 C172 121.7(8) . . ? C157 C156 C155 118.5(8) . . ? C172 C156 C155 107.7(8) . . ? C156 C157 C158 117.4(8) . . ? C156 C157 C149 124.6(8) . . ? C158 C157 C149 109.7(7) . . ? C159 C158 C174 120.7(8) . . ? C159 C158 C157 108.1(8) . . ? C174 C158 C157 121.8(8) . . ? C177 C159 C158 120.4(8) . . ? C177 C159 C160 120.9(8) . . ? C158 C159 C160 107.8(7) . . ? C160 C161 C179 120.2(8) . . ? C160 C161 C162 120.8(7) . . ? C179 C161 C162 108.5(7) . . ? C151 C162 C163 120.2(8) . . ? C151 C162 C161 118.9(8) . . ? C163 C162 C161 108.1(7) . . ? C162 C163 C164 120.5(8) . . ? C162 C163 C180 107.8(8) . . ? C164 C163 C180 120.2(8) . . ? C165 C164 C163 119.8(8) . . ? C165 C164 C183 108.3(8) . . ? C163 C164 C183 119.7(8) . . ? C152 C165 C164 119.8(8) . . ? C152 C165 C166 118.6(8) . . ? C164 C165 C166 107.6(8) . . ? C167 C166 C184 122.1(9) . . ? C167 C166 C165 120.0(9) . . ? C184 C166 C165 107.1(8) . . ? C166 C167 C168 121.7(9) . . ? C166 C167 C187 119.4(9) . . ? C168 C167 C187 107.2(8) . . ? C153 C168 C167 118.4(9) . . ? C153 C168 C169 118.7(9) . . ? C167 C168 C169 108.9(8) . . ? C170 C169 C188 120.6(9) . . ? C170 C169 C168 120.1(9) . . ? C188 C169 C168 108.0(9) . . ? C169 C170 C155 120.2(9) . . ? C169 C170 C171 120.0(9) . . ? C155 C170 C171 108.0(8) . . ? C176 C175 C174 121.6(10) . . ? C176 C175 C204 121.8(10) . . ? C174 C175 C204 104.6(9) . . ? C159 C177 C178 118.8(9) . . ? C159 C177 C176 118.3(8) . . ? C178 C177 C176 109.6(8) . . ? C178 C179 C161 121.5(8) . . ? C178 C179 C180 120.0(8) . . ? C161 C179 C180 106.9(7) . . ? C181 C180 C163 119.2(8) . . ? C181 C180 C179 119.9(9) . . ? C163 C180 C179 108.7(8) . . ? C180 C181 C182 120.1(8) . . ? C180 C181 C196 118.5(9) . . ? C182 C181 C196 110.4(8) . . ? C183 C182 C181 121.1(9) . . ? C183 C182 C194 118.4(8) . . ? C181 C182 C194 107.3(8) . . ? C182 C183 C184 121.5(9) . . ? C182 C183 C164 119.6(8) . . ? C184 C183 C164 108.3(8) . . ? C185 C184 C183 120.1(9) . . ? C185 C184 C166 118.6(9) . . ? C183 C184 C166 108.7(8) . . ? C184 C185 C186 121.1(9) . . ? C184 C185 C193 120.6(9) . . ? C186 C185 C193 106.7(8) . . ? C187 C186 C191 120.3(9) . . ? C187 C186 C185 118.6(9) . . ? C191 C186 C185 108.6(8) . . ? C189 C188 C169 118.9(10) . . ? C189 C188 C187 122.2(9) . . ? C169 C188 C187 106.8(9) . . ? C188 C189 C207 122.8(10) . . ? C188 C189 C190 121.4(10) . . ? C207 C189 C190 105.2(9) . . ? C191 C190 C208 120.1(10) . . ? C191 C190 C189 117.6(10) . . ? C208 C190 C189 109.8(9) . . ? C190 C191 C192 118.2(9) . . ? C190 C191 C186 120.5(9) . . ? C192 C191 C186 108.7(9) . . ? C201 C192 C191 121.9(10) . . ? C201 C192 C193 119.0(9) . . ? C191 C192 C193 107.4(8) . . ? C194 C193 C192 120.5(9) . . ? C194 C193 C185 118.3(9) . . ? C192 C193 C185 108.6(8) . . ? C195 C194 C193 119.2(9) . . ? C195 C194 C182 107.6(8) . . ? C193 C194 C182 121.1(9) . . ? C200 C195 C194 119.7(9) . . ? C200 C195 C196 120.6(9) . . ? C194 C195 C196 108.0(8) . . ? C197 C196 C181 122.0(9) . . ? C197 C196 C195 119.6(9) . . ? C181 C196 C195 106.8(8) . . ? C196 C197 C198 121.8(9) . . ? C196 C197 C178 119.7(9) . . ? C198 C197 C178 106.4(9) . . ? C199 C198 C197 118.1(10) . . ? C199 C198 C176 119.9(10) . . ? C197 C198 C176 109.2(9) . . ? C198 C199 C203 120.1(10) . . ? C198 C199 C200 120.2(10) . . ? C203 C199 C200 107.4(9) . . ? C195 C200 C201 119.2(9) . . ? C195 C200 C199 119.7(9) . . ? C201 C200 C199 109.7(9) . . ? C192 C201 C200 122.4(10) . . ? C192 C201 C202 120.3(9) . . ? C200 C201 C202 105.3(9) . . ? C208 C202 C203 120.3(10) . . ? C208 C202 C201 118.6(10) . . ? C203 C202 C201 109.1(9) . . ? C206 C205 C173 120.9(10) . . ? C206 C205 C204 121.4(11) . . ? C173 C205 C204 107.0(9) . . ? C205 C206 C207 119.8(11) . . ? C205 C206 C208 118.9(10) . . ? C207 C206 C208 107.1(10) . . ? C206 C207 C171 120.2(10) . . ? C206 C207 C189 110.3(10) . . ? C171 C207 C189 118.1(10) . . ? C202 C208 C190 120.8(10) . . ? C202 C208 C206 120.3(10) . . ? C190 C208 C206 107.5(9) . . ? C105 N2 W2 167.8(7) . . ? C107 W2 N2 98.8(3) . . ? C107 W2 C150 95.6(3) . . ? N2 W2 C150 77.3(3) . . ? C107 W2 C149 90.2(3) . . ? N2 W2 C149 117.1(3) . . ? C150 W2 C149 39.8(3) . . ? C107 W2 C135 108.2(3) . . ? N2 W2 C135 82.5(3) . . ? C150 W2 C135 150.8(3) . . ? C149 W2 C135 151.3(3) . . ? C107 W2 C142 90.5(3) . . ? N2 W2 C142 115.3(3) . . ? C150 W2 C142 165.1(3) . . ? C149 W2 C142 126.8(3) . . ? C135 W2 C142 35.0(3) . . ? C107 W2 C114 108.1(3) . . ? N2 W2 C114 137.0(3) . . ? C150 W2 C114 130.7(3) . . ? C149 W2 C114 96.2(3) . . ? C135 W2 C114 57.7(3) . . ? C142 W2 C114 34.5(3) . . ? C107 W2 C128 142.9(3) . . ? N2 W2 C128 82.0(3) . . ? C150 W2 C128 120.4(3) . . ? C149 W2 C128 122.7(3) . . ? C135 W2 C128 34.7(3) . . ? C142 W2 C128 57.1(3) . . ? C114 W2 C128 56.3(3) . . ? C107 W2 C121 141.6(3) . . ? N2 W2 C121 111.4(3) . . ? C150 W2 C121 113.4(3) . . ? C149 W2 C121 96.3(3) . . ? C135 W2 C121 55.6(3) . . ? C142 W2 C121 55.7(3) . . ? C114 W2 C121 33.7(3) . . ? C128 W2 C121 32.2(3) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.614 _refine_diff_density_min -1.749 _refine_diff_density_rms 0.168