# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Liangbing Gan' 'Zheming Wang' 'Xiaobing Yang' _publ_contact_author_name 'Liangbing Gan' _publ_contact_author_email GAN@PKU.EDU.CN data_a _database_code_depnum_ccdc_archive 'CCDC 652053' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H38 Cl3 N O10 S' _chemical_formula_weight 1287.50 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.331(3) _cell_length_b 14.898(3) _cell_length_c 25.152(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.84(3) _cell_angle_gamma 90.00 _cell_volume 5552.9(19) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 30622 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 25.03 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.276 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.871 _exptl_absorpt_correction_T_max 0.908 _exptl_absorpt_process_details ; HIGASHI, T. (1995). Abscor-Empirical Absorption Correction based on Fourier Series Approximation. Rigaku Corporation,Tokyo,Japan. ; _diffrn_ambient_temperature 143(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 'Rigaku RAXIS RAPID IP' _diffrn_measurement_method \W _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 30622 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_sigmaI/netI 0.0970 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.03 _reflns_number_total 9737 _reflns_number_gt 5316 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid-AUTO (Rigaku,2000)' _computing_cell_refinement Rapid-AUTO _computing_data_reduction 'CrystalStructure (Rigaku/MSC,2000)' _computing_structure_solution SHELXS-97,(Sheldrick,1997) _computing_structure_refinement SHELXL-97,(Sheldrick,1997) _computing_molecular_graphics 'Siemens SHELXTL V4.2,(Sheldrick,1990)' _computing_publication_material SHELXL-97,(Sheldrick,1997) _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^)+(0.0900P)^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 or difmap' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9737 _refine_ls_number_parameters 879 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1209 _refine_ls_R_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.1794 _refine_ls_wR_factor_gt 0.1627 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _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 Cl1 Cl 0.15962(11) 0.04298(12) 0.08589(6) 0.0776(5) Uani 1 1 d . . . Cl2 Cl 0.27154(11) 0.18304(17) 0.14454(10) 0.1348(10) Uani 1 1 d . . . Cl3 Cl 0.16664(16) 0.21268(16) 0.03064(11) 0.1308(8) Uani 1 1 d . . . S1 S 0.08985(8) 0.02976(7) 0.21349(4) 0.0354(3) Uani 1 1 d . . . O1 O 0.13086(17) 0.24979(17) 0.21302(11) 0.0277(6) Uani 1 1 d . . . O2 O 0.0979(2) 0.3700(2) 0.15767(12) 0.0383(8) Uani 1 1 d . . . HO2 H 0.152(3) 0.397(3) 0.170(2) 0.055(16) Uiso 1 1 d . . . O3 O -0.07274(18) 0.09091(18) 0.16693(10) 0.0306(7) Uani 1 1 d . . . O4 O -0.03985(18) 0.1330(2) 0.12228(11) 0.0345(7) Uani 1 1 d . . . O5 O 0.0102(2) -0.04502(17) 0.32128(12) 0.0369(8) Uani 1 1 d . . . O6 O -0.05643(19) -0.09504(17) 0.34257(11) 0.0337(7) Uani 1 1 d . . . O7 O 0.2212(2) 0.0900(2) 0.42091(11) 0.0520(9) Uani 1 1 d . . . O8A O 0.2174(5) 0.0674(6) 0.4797(2) 0.046(3) Uani 0.537(10) 1 d P . . O8B O 0.2690(7) 0.1207(5) 0.4795(3) 0.054(3) Uani 0.463(10) 1 d P . . O9 O 0.29426(18) 0.3180(2) 0.33622(12) 0.0406(8) Uani 1 1 d . . . O10 O 0.34021(19) 0.2406(2) 0.36763(13) 0.0509(9) Uani 1 1 d . . . N1 N 0.2394(3) -0.0331(3) 0.29666(18) 0.0600(13) Uani 1 1 d . . . C1 C -0.2792(3) 0.2914(3) 0.27367(19) 0.0404(12) Uani 1 1 d . . . C2 C -0.2545(3) 0.3612(3) 0.24486(18) 0.0377(11) Uani 1 1 d . . . C3 C -0.2292(3) 0.4474(3) 0.2725(2) 0.0425(13) Uani 1 1 d . . . C4 C -0.2269(3) 0.4577(3) 0.3276(2) 0.0407(12) Uani 1 1 d . . . C5 C -0.2528(3) 0.3832(3) 0.3571(2) 0.0419(12) Uani 1 1 d . . . C6 C -0.2785(3) 0.3009(3) 0.33109(19) 0.0384(11) Uani 1 1 d . . . C7 C -0.2477(3) 0.2181(3) 0.35898(19) 0.0386(11) Uani 1 1 d . . . C8 C -0.2289(3) 0.1557(3) 0.31918(18) 0.0350(11) Uani 1 1 d . . . C9 C -0.2474(3) 0.2015(3) 0.26674(18) 0.0346(11) Uani 1 1 d . . . C10 C -0.1894(3) 0.1875(3) 0.23279(16) 0.0289(10) Uani 1 1 d . . . C11 C -0.1629(3) 0.2612(3) 0.20393(16) 0.0280(10) Uani 1 1 d . . . C12 C -0.1981(3) 0.3461(3) 0.20821(17) 0.0340(11) Uani 1 1 d . . . C13 C -0.1388(3) 0.4232(3) 0.21102(17) 0.0342(11) Uani 1 1 d . . . C14 C -0.1577(3) 0.4848(3) 0.25079(19) 0.0388(12) Uani 1 1 d . . . C15 C -0.0861(3) 0.5301(3) 0.2857(2) 0.0409(12) Uani 1 1 d . . . C16 C -0.0840(3) 0.5390(3) 0.34342(19) 0.0407(12) Uani 1 1 d . . . C17 C -0.1531(3) 0.5046(3) 0.36320(19) 0.0409(12) Uani 1 1 d . . . C18 C -0.1331(3) 0.4595(3) 0.41657(19) 0.0398(12) Uani 1 1 d . . . C19 C -0.1939(3) 0.3845(3) 0.41271(19) 0.0380(11) Uani 1 1 d . . . C20 C -0.1656(3) 0.3044(3) 0.43902(17) 0.0339(10) Uani 1 1 d . . . C21 C -0.1927(3) 0.2198(3) 0.41231(18) 0.0365(11) Uani 1 1 d . . . C22 C -0.1166(3) 0.1583(3) 0.42732(17) 0.0351(11) Uani 1 1 d . . . C23 C -0.0982(3) 0.0970(3) 0.38905(17) 0.0332(10) Uani 1 1 d . . . C24 C -0.1562(3) 0.0979(3) 0.33320(17) 0.0309(10) Uani 1 1 d . . . C25 C -0.1018(3) 0.0799(2) 0.29576(16) 0.0277(10) Uani 1 1 d . . . C26 C -0.1166(3) 0.1244(2) 0.24746(16) 0.0254(9) Uani 1 1 d . . . C27 C -0.0473(3) 0.1477(2) 0.21439(15) 0.0237(9) Uani 1 1 d . . . C28 C -0.0719(3) 0.2467(3) 0.19846(15) 0.0244(9) Uani 1 1 d . . . C29 C -0.0199(3) 0.3201(3) 0.19574(15) 0.0257(9) Uani 1 1 d . . . C30 C -0.0528(3) 0.4086(3) 0.20633(16) 0.0324(10) Uani 1 1 d . . . C31 C 0.0231(3) 0.4568(3) 0.24248(18) 0.0344(11) Uani 1 1 d . . . C32 C 0.0047(3) 0.5145(3) 0.28079(19) 0.0366(11) Uani 1 1 d . . . C33 C 0.0636(3) 0.5119(3) 0.33608(19) 0.0359(11) Uani 1 1 d . . . C34 C 0.0101(3) 0.5296(3) 0.37492(19) 0.0392(12) Uani 1 1 d . . . C35 C 0.0290(3) 0.4853(3) 0.42497(18) 0.0362(11) Uani 1 1 d . . . C36 C -0.0423(3) 0.4491(3) 0.44636(18) 0.0359(11) Uani 1 1 d . . . C37 C -0.0129(3) 0.3664(3) 0.47378(16) 0.0338(11) Uani 1 1 d . . . C38 C -0.0716(3) 0.2957(3) 0.47052(16) 0.0342(10) Uani 1 1 d . . . C39 C -0.0425(3) 0.2044(3) 0.46320(16) 0.0324(10) Uani 1 1 d . . . C40 C 0.0439(3) 0.1885(3) 0.45867(15) 0.0324(10) Uani 1 1 d . . . C41 C 0.0624(3) 0.1231(3) 0.42114(16) 0.0315(10) Uani 1 1 d . . . C42 C -0.0085(3) 0.0770(3) 0.38712(16) 0.0300(10) Uani 1 1 d . . . C43 C -0.0081(3) 0.0475(2) 0.32826(17) 0.0289(10) Uani 1 1 d . . . C44 C 0.0597(3) 0.1014(2) 0.30916(15) 0.0241(9) Uani 1 1 d . . . C45 C 0.0524(3) 0.1260(2) 0.24977(15) 0.0232(9) Uani 1 1 d . . . C46 C 0.1185(2) 0.2030(3) 0.25738(16) 0.0240(9) Uani 1 1 d . . . C47 C 0.0813(3) 0.3318(3) 0.20473(16) 0.0285(10) Uani 1 1 d . . . C48 C 0.1004(3) 0.3975(3) 0.25402(16) 0.0272(9) Uani 1 1 d . . . C49 C 0.1517(3) 0.3903(3) 0.30731(18) 0.0301(10) Uani 1 1 d . . . C50 C 0.1322(3) 0.4491(3) 0.34816(18) 0.0352(11) Uani 1 1 d . . . C51 C 0.1540(3) 0.4039(3) 0.40141(18) 0.0337(11) Uani 1 1 d . . . C52 C 0.1042(3) 0.4226(3) 0.43905(17) 0.0343(11) Uani 1 1 d . . . C53 C 0.0791(3) 0.3498(3) 0.46937(16) 0.0342(11) Uani 1 1 d . . . C54 C 0.1059(3) 0.2629(3) 0.46123(16) 0.0325(10) Uani 1 1 d . . . C55 C 0.1613(3) 0.2459(3) 0.42400(16) 0.0315(10) Uani 1 1 d . . . C56 C 0.1460(3) 0.1488(3) 0.40379(16) 0.0306(10) Uani 1 1 d . . . C57 C 0.1237(3) 0.1511(3) 0.34238(16) 0.0254(9) Uani 1 1 d . . . C58 C 0.1581(2) 0.2204(3) 0.31075(16) 0.0245(9) Uani 1 1 d . . . C59 C 0.2014(3) 0.3071(3) 0.33613(17) 0.0308(10) Uani 1 1 d . . . C60 C 0.1846(3) 0.3145(3) 0.39458(17) 0.0330(10) Uani 1 1 d . . . C61 C 0.1794(3) -0.0039(3) 0.26444(19) 0.0406(12) Uani 1 1 d . . . C62 C -0.1068(3) 0.1093(4) 0.07132(17) 0.0481(13) Uani 1 1 d . . . C63 C -0.1086(4) 0.0093(4) 0.0642(2) 0.080(2) Uani 1 1 d . . . H63A H -0.1340 -0.0180 0.0914 0.120 Uiso 1 1 calc R . . H63B H -0.0482 -0.0124 0.0685 0.120 Uiso 1 1 calc R . . H63C H -0.1447 -0.0058 0.0281 0.120 Uiso 1 1 calc R . . C64 C -0.0663(4) 0.1561(5) 0.0281(2) 0.0771(19) Uani 1 1 d . . . H64A H -0.0665 0.2199 0.0334 0.116 Uiso 1 1 calc R . . H64B H -0.1018 0.1415 -0.0081 0.116 Uiso 1 1 calc R . . H64C H -0.0054 0.1358 0.0324 0.116 Uiso 1 1 calc R . . C65 C -0.1983(3) 0.1515(4) 0.0726(2) 0.0721(18) Uani 1 1 d . . . H65A H -0.1916 0.2154 0.0768 0.108 Uiso 1 1 calc R . . H65B H -0.2179 0.1272 0.1029 0.108 Uiso 1 1 calc R . . H65C H -0.2423 0.1382 0.0388 0.108 Uiso 1 1 calc R . . C66 C -0.0117(3) -0.1769(3) 0.36597(17) 0.0330(10) Uani 1 1 d . . . C67 C 0.0109(3) -0.2320(3) 0.3207(2) 0.0448(12) Uani 1 1 d . . . H67A H -0.0434 -0.2449 0.2929 0.067 Uiso 1 1 calc R . . H67B H 0.0389 -0.2872 0.3358 0.067 Uiso 1 1 calc R . . H67C H 0.0515 -0.1989 0.3048 0.067 Uiso 1 1 calc R . . C68 C -0.0840(3) -0.2212(3) 0.38839(18) 0.0382(11) Uani 1 1 d . . . H68A H -0.1356 -0.2342 0.3586 0.057 Uiso 1 1 calc R . . H68B H -0.1012 -0.1814 0.4140 0.057 Uiso 1 1 calc R . . H68C H -0.0608 -0.2759 0.4068 0.057 Uiso 1 1 calc R . . C69 C 0.0718(3) -0.1544(4) 0.4111(2) 0.0582(15) Uani 1 1 d . . . H69A H 0.1159 -0.1269 0.3952 0.087 Uiso 1 1 calc R . . H69B H 0.0964 -0.2084 0.4299 0.087 Uiso 1 1 calc R . . H69C H 0.0561 -0.1136 0.4367 0.087 Uiso 1 1 calc R . . C70 C 0.3057(3) 0.0380(3) 0.50721(17) 0.0356(11) Uani 1 1 d . . . C71A C 0.2990(9) 0.0244(10) 0.5651(6) 0.062(4) Uani 0.537(10) 1 d P . . H71A H 0.2574 -0.0210 0.5670 0.120 Uiso 0.537(10) 1 d P . . H71B H 0.2788 0.0812 0.5782 0.120 Uiso 0.537(10) 1 d P . . H71C H 0.3576 0.0111 0.5888 0.120 Uiso 0.537(10) 1 d P . . C72A C 0.3275(18) -0.0474(15) 0.4811(9) 0.150(15) Uani 0.537(10) 1 d P . . H72A H 0.2835 -0.0945 0.4838 0.160 Uiso 0.537(10) 1 d P . . H72B H 0.3866 -0.0711 0.5023 0.160 Uiso 0.537(10) 1 d P . . H72C H 0.3285 -0.0402 0.4444 0.160 Uiso 0.537(10) 1 d P . . C73A C 0.3694(9) 0.1113(13) 0.5064(6) 0.110(7) Uani 0.537(10) 1 d P . . H73A H 0.3755 0.1185 0.4701 0.160 Uiso 0.537(10) 1 d P . . H73B H 0.4279 0.0940 0.5305 0.160 Uiso 0.537(10) 1 d P . . H73C H 0.3490 0.1642 0.5199 0.160 Uiso 0.537(10) 1 d P . . C71B C 0.346(3) 0.0686(16) 0.5650(9) 0.24(2) Uani 0.463(10) 1 d P . . H71D H 0.2992 0.0975 0.5802 0.200 Uiso 0.463(10) 1 d P . . H71E H 0.3945 0.1083 0.5689 0.200 Uiso 0.463(10) 1 d P . . H71F H 0.3663 0.0162 0.5896 0.200 Uiso 0.463(10) 1 d P . . C72B C 0.2344(13) -0.0276(15) 0.5000(9) 0.146(10) Uani 0.463(10) 1 d P . . H72D H 0.1893 -0.0158 0.5135 0.160 Uiso 0.463(10) 1 d P . . H72E H 0.2650 -0.0876 0.5162 0.160 Uiso 0.463(10) 1 d P . . H72F H 0.2156 -0.0443 0.4597 0.160 Uiso 0.463(10) 1 d P . . C73B C 0.3685(17) -0.005(2) 0.4839(9) 0.133(14) Uani 0.463(10) 1 d P . . H73D H 0.4181 0.0292 0.4828 0.160 Uiso 0.463(10) 1 d P . . H73E H 0.3359 -0.0201 0.4437 0.160 Uiso 0.463(10) 1 d P . . H73F H 0.3853 -0.0633 0.5003 0.160 Uiso 0.463(10) 1 d P . . C74 C 0.4148(3) 0.2170(4) 0.3440(2) 0.0546(15) Uani 1 1 d . . . C75 C 0.4539(4) 0.1338(5) 0.3777(3) 0.099(3) Uani 1 1 d . . . H75A H 0.4090 0.0874 0.3718 0.149 Uiso 1 1 calc R . . H75B H 0.4717 0.1491 0.4160 0.149 Uiso 1 1 calc R . . H75C H 0.5055 0.1128 0.3662 0.149 Uiso 1 1 calc R . . C76 C 0.3765(5) 0.1898(4) 0.2854(3) 0.089(2) Uani 1 1 d . . . H76A H 0.3353 0.1407 0.2839 0.133 Uiso 1 1 calc R . . H76B H 0.4245 0.1715 0.2697 0.133 Uiso 1 1 calc R . . H76C H 0.3450 0.2397 0.2650 0.133 Uiso 1 1 calc R . . C77 C 0.4793(4) 0.2927(4) 0.3499(4) 0.108(3) Uani 1 1 d . . . H77A H 0.5023 0.3069 0.3881 0.162 Uiso 1 1 calc R . . H77B H 0.4490 0.3442 0.3307 0.162 Uiso 1 1 calc R . . H77C H 0.5283 0.2760 0.3346 0.162 Uiso 1 1 calc R . . C78 C 0.1737(4) 0.1590(5) 0.0961(3) 0.080(2) Uani 1 1 d . . . H78 H 0.1234 0.1811 0.1099 0.096 Uiso 1 1 calc R . . 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 Cl1 0.0809(10) 0.0902(12) 0.0620(10) -0.0105(9) 0.0185(8) 0.0198(9) Cl2 0.0584(10) 0.182(2) 0.158(2) -0.1009(19) 0.0168(11) 0.0012(12) Cl3 0.1321(18) 0.1190(18) 0.159(2) 0.0156(16) 0.0694(16) -0.0298(15) S1 0.0529(7) 0.0255(6) 0.0299(6) -0.0047(5) 0.0146(5) 0.0072(5) O1 0.0354(15) 0.0238(15) 0.0253(15) 0.0028(12) 0.0104(13) -0.0020(12) O2 0.051(2) 0.0354(18) 0.0308(17) 0.0077(14) 0.0154(16) -0.0120(16) O3 0.0460(17) 0.0283(16) 0.0193(14) -0.0066(12) 0.0115(13) -0.0119(14) O4 0.0399(16) 0.0458(18) 0.0195(15) -0.0026(13) 0.0105(13) -0.0124(14) O5 0.065(2) 0.0121(15) 0.0450(19) 0.0007(13) 0.0354(16) -0.0009(14) O6 0.0505(18) 0.0135(14) 0.0417(18) 0.0052(13) 0.0203(15) -0.0012(13) O7 0.062(2) 0.067(2) 0.0217(16) 0.0048(16) -0.0001(15) 0.0433(19) O8A 0.046(4) 0.065(6) 0.026(3) 0.019(3) 0.009(3) 0.023(4) O8B 0.068(7) 0.031(5) 0.035(4) -0.011(3) -0.035(4) 0.018(4) O9 0.0275(15) 0.0450(19) 0.0469(19) -0.0035(16) 0.0051(14) -0.0013(14) O10 0.0337(17) 0.077(3) 0.0404(19) 0.0188(18) 0.0072(15) 0.0102(17) N1 0.066(3) 0.064(3) 0.049(3) -0.004(2) 0.013(2) 0.038(3) C1 0.023(2) 0.054(3) 0.040(3) -0.008(2) -0.001(2) 0.002(2) C2 0.023(2) 0.048(3) 0.035(3) 0.000(2) -0.006(2) 0.012(2) C3 0.036(3) 0.032(3) 0.052(3) 0.006(2) -0.001(2) 0.024(2) C4 0.040(3) 0.036(3) 0.045(3) -0.006(2) 0.010(2) 0.020(2) C5 0.029(2) 0.046(3) 0.051(3) -0.010(2) 0.012(2) 0.015(2) C6 0.025(2) 0.045(3) 0.047(3) -0.009(2) 0.013(2) 0.000(2) C7 0.032(2) 0.043(3) 0.046(3) -0.006(2) 0.019(2) -0.005(2) C8 0.037(2) 0.034(3) 0.037(3) -0.011(2) 0.016(2) -0.017(2) C9 0.018(2) 0.044(3) 0.037(3) -0.011(2) -0.0009(19) -0.010(2) C10 0.028(2) 0.032(2) 0.025(2) -0.0135(19) 0.0038(18) -0.0088(19) C11 0.029(2) 0.030(2) 0.019(2) -0.0040(18) -0.0047(18) -0.0040(19) C12 0.031(2) 0.036(3) 0.027(2) 0.004(2) -0.008(2) 0.011(2) C13 0.041(3) 0.028(2) 0.027(2) 0.0084(19) -0.003(2) 0.013(2) C14 0.050(3) 0.018(2) 0.043(3) 0.008(2) 0.002(2) 0.021(2) C15 0.062(3) 0.008(2) 0.052(3) 0.004(2) 0.012(3) 0.010(2) C16 0.063(3) 0.011(2) 0.049(3) -0.002(2) 0.015(3) 0.014(2) C17 0.055(3) 0.022(2) 0.044(3) -0.009(2) 0.011(3) 0.020(2) C18 0.051(3) 0.027(2) 0.043(3) -0.015(2) 0.013(2) 0.014(2) C19 0.037(2) 0.039(3) 0.042(3) -0.013(2) 0.018(2) 0.009(2) C20 0.038(3) 0.036(3) 0.035(2) -0.008(2) 0.022(2) 0.008(2) C21 0.044(3) 0.035(3) 0.041(3) -0.007(2) 0.030(2) -0.008(2) C22 0.051(3) 0.030(2) 0.032(2) -0.001(2) 0.024(2) -0.004(2) C23 0.056(3) 0.018(2) 0.033(2) -0.0024(19) 0.025(2) -0.007(2) C24 0.042(3) 0.022(2) 0.035(3) -0.0058(19) 0.021(2) -0.016(2) C25 0.040(2) 0.015(2) 0.028(2) -0.0063(18) 0.011(2) -0.0127(18) C26 0.032(2) 0.017(2) 0.028(2) -0.0089(18) 0.0088(19) -0.0097(18) C27 0.034(2) 0.019(2) 0.017(2) -0.0044(16) 0.0051(18) -0.0043(18) C28 0.031(2) 0.027(2) 0.0112(19) -0.0016(16) -0.0013(17) -0.0010(18) C29 0.037(2) 0.023(2) 0.016(2) 0.0053(17) 0.0031(18) -0.0002(19) C30 0.047(3) 0.021(2) 0.024(2) 0.0104(18) -0.001(2) 0.002(2) C31 0.054(3) 0.015(2) 0.037(3) 0.0060(19) 0.016(2) -0.008(2) C32 0.057(3) 0.010(2) 0.044(3) 0.0026(19) 0.015(2) -0.002(2) C33 0.048(3) 0.009(2) 0.052(3) -0.013(2) 0.016(2) -0.010(2) C34 0.057(3) 0.012(2) 0.046(3) -0.016(2) 0.008(2) -0.007(2) C35 0.048(3) 0.021(2) 0.038(3) -0.021(2) 0.008(2) -0.005(2) C36 0.049(3) 0.026(2) 0.032(2) -0.018(2) 0.010(2) 0.003(2) C37 0.046(3) 0.033(3) 0.020(2) -0.0128(19) 0.005(2) 0.008(2) C38 0.044(3) 0.037(3) 0.024(2) -0.007(2) 0.014(2) 0.004(2) C39 0.052(3) 0.029(2) 0.018(2) 0.0033(18) 0.013(2) 0.005(2) C40 0.050(3) 0.031(2) 0.016(2) 0.0034(18) 0.008(2) 0.011(2) C41 0.055(3) 0.022(2) 0.018(2) 0.0078(18) 0.011(2) 0.013(2) C42 0.058(3) 0.016(2) 0.022(2) 0.0071(17) 0.021(2) 0.005(2) C43 0.049(3) 0.011(2) 0.031(2) -0.0024(17) 0.017(2) 0.0006(18) C44 0.035(2) 0.0140(19) 0.025(2) -0.0025(17) 0.0103(19) 0.0082(18) C45 0.033(2) 0.016(2) 0.022(2) -0.0024(16) 0.0072(18) 0.0023(17) C46 0.025(2) 0.025(2) 0.024(2) 0.0001(18) 0.0086(17) 0.0026(17) C47 0.036(2) 0.022(2) 0.027(2) 0.0039(18) 0.0072(19) -0.0058(19) C48 0.034(2) 0.017(2) 0.031(2) -0.0033(18) 0.011(2) -0.0125(19) C49 0.031(2) 0.022(2) 0.041(3) -0.0038(19) 0.014(2) -0.0103(18) C50 0.039(3) 0.027(2) 0.039(3) -0.013(2) 0.008(2) -0.020(2) C51 0.027(2) 0.033(3) 0.035(3) -0.014(2) -0.003(2) -0.011(2) C52 0.038(2) 0.032(2) 0.028(2) -0.017(2) -0.001(2) -0.009(2) C53 0.042(3) 0.039(3) 0.015(2) -0.0098(19) -0.0038(19) 0.000(2) C54 0.037(2) 0.041(3) 0.014(2) -0.0011(19) -0.0046(19) 0.010(2) C55 0.028(2) 0.041(3) 0.019(2) -0.005(2) -0.0057(18) 0.010(2) C56 0.035(2) 0.034(2) 0.019(2) 0.0025(19) 0.0010(19) 0.018(2) C57 0.028(2) 0.022(2) 0.024(2) 0.0016(18) 0.0036(18) 0.0114(18) C58 0.021(2) 0.027(2) 0.024(2) 0.0005(18) 0.0032(17) 0.0019(17) C59 0.025(2) 0.036(3) 0.030(2) -0.008(2) 0.0055(18) -0.0049(19) C60 0.022(2) 0.042(3) 0.029(2) -0.010(2) -0.0037(18) -0.004(2) C61 0.051(3) 0.035(3) 0.043(3) -0.006(2) 0.023(2) 0.013(2) C62 0.055(3) 0.070(4) 0.016(2) 0.000(2) 0.005(2) -0.018(3) C63 0.130(5) 0.079(4) 0.044(3) -0.036(3) 0.045(4) -0.061(4) C64 0.091(4) 0.110(5) 0.034(3) 0.008(3) 0.022(3) -0.030(4) C65 0.046(3) 0.115(5) 0.046(3) 0.023(3) -0.006(3) -0.005(3) C66 0.045(3) 0.018(2) 0.031(2) 0.0074(19) 0.001(2) -0.002(2) C67 0.052(3) 0.016(2) 0.066(3) -0.002(2) 0.015(3) 0.003(2) C68 0.051(3) 0.023(2) 0.037(3) 0.008(2) 0.003(2) -0.008(2) C69 0.049(3) 0.077(4) 0.039(3) 0.021(3) -0.005(2) -0.020(3) C70 0.038(3) 0.035(3) 0.026(2) 0.006(2) -0.005(2) 0.012(2) C71A 0.057(7) 0.091(12) 0.035(7) 0.023(7) 0.006(6) -0.002(7) C72A 0.20(3) 0.108(16) 0.081(14) -0.067(13) -0.081(16) 0.103(16) C73A 0.076(9) 0.164(17) 0.078(10) 0.028(10) -0.003(8) -0.034(10) C71B 0.43(5) 0.11(2) 0.059(14) -0.031(13) -0.14(2) 0.15(3) C72B 0.104(14) 0.17(2) 0.152(18) 0.128(16) 0.006(13) -0.039(14) C73B 0.117(18) 0.21(3) 0.090(18) 0.11(2) 0.065(15) 0.14(2) C74 0.040(3) 0.060(4) 0.073(4) 0.027(3) 0.031(3) 0.019(3) C75 0.059(4) 0.116(6) 0.128(6) 0.074(5) 0.035(4) 0.035(4) C76 0.106(5) 0.085(5) 0.096(5) 0.018(4) 0.062(4) 0.044(4) C77 0.035(3) 0.093(5) 0.195(9) 0.043(6) 0.027(4) 0.003(3) C78 0.067(4) 0.105(5) 0.070(4) -0.030(4) 0.022(3) -0.024(4) _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 Cl1 C78 1.753(7) . ? Cl2 C78 1.710(6) . ? Cl3 C78 1.809(7) . ? S1 C61 1.696(5) . ? S1 C45 1.867(4) . ? O1 C46 1.370(4) . ? O1 C47 1.426(5) . ? O2 C47 1.395(5) . ? O2 HO2 0.90(5) . ? O3 C27 1.433(4) . ? O3 O4 1.483(4) . ? O4 C62 1.465(5) . ? O5 C43 1.427(4) . ? O5 O6 1.472(4) . ? O6 C66 1.448(5) . ? O7 C56 1.424(5) . ? O7 O8A 1.533(6) . ? O7 O8B 1.537(7) . ? O8A O8B 1.122(9) . ? O8A C70 1.423(7) . ? O8A C72B 1.51(2) . ? O8B C70 1.456(8) . ? O8B C73A 1.520(15) . ? O9 C59 1.432(5) . ? O9 O10 1.472(4) . ? O10 C74 1.461(6) . ? N1 C61 1.144(5) . ? C1 C2 1.374(6) . ? C1 C6 1.449(6) . ? C1 C9 1.452(6) . ? C2 C12 1.434(6) . ? C2 C3 1.465(6) . ? C3 C4 1.385(7) . ? C3 C14 1.455(7) . ? C4 C17 1.433(6) . ? C4 C5 1.445(7) . ? C5 C6 1.398(6) . ? C5 C19 1.458(6) . ? C6 C7 1.437(6) . ? C7 C21 1.390(6) . ? C7 C8 1.448(6) . ? C8 C24 1.382(6) . ? C8 C9 1.447(6) . ? C9 C10 1.396(6) . ? C10 C11 1.432(6) . ? C10 C26 1.434(5) . ? C11 C12 1.389(6) . ? C11 C28 1.452(6) . ? C12 C13 1.456(6) . ? C13 C30 1.371(6) . ? C13 C14 1.440(6) . ? C14 C15 1.392(6) . ? C15 C32 1.446(6) . ? C15 C16 1.450(6) . ? C16 C17 1.379(7) . ? C16 C34 1.465(6) . ? C17 C18 1.461(6) . ? C18 C36 1.410(6) . ? C18 C19 1.443(6) . ? C19 C20 1.380(6) . ? C20 C21 1.438(6) . ? C20 C38 1.462(6) . ? C21 C22 1.455(6) . ? C22 C23 1.407(6) . ? C22 C39 1.432(6) . ? C23 C42 1.420(6) . ? C23 C24 1.457(6) . ? C24 C25 1.434(6) . ? C25 C26 1.352(5) . ? C25 C43 1.537(6) . ? C26 C27 1.547(5) . ? C27 C28 1.550(5) . ? C27 C45 1.592(5) . ? C28 C29 1.365(5) . ? C29 C30 1.460(5) . ? C29 C47 1.519(5) . ? C30 C31 1.468(6) . ? C31 C32 1.374(6) . ? C31 C48 1.446(6) . ? C32 C33 1.452(6) . ? C33 C50 1.382(6) . ? C33 C34 1.452(6) . ? C34 C35 1.385(6) . ? C35 C36 1.441(6) . ? C35 C52 1.455(6) . ? C36 C37 1.428(6) . ? C37 C38 1.374(6) . ? C37 C53 1.464(6) . ? C38 C39 1.457(6) . ? C39 C40 1.378(6) . ? C40 C41 1.434(6) . ? C40 C54 1.451(6) . ? C41 C42 1.382(6) . ? C41 C56 1.505(6) . ? C42 C43 1.546(5) . ? C43 C44 1.488(5) . ? C44 C57 1.337(5) . ? C44 C45 1.514(5) . ? C45 C46 1.509(5) . ? C46 C58 1.349(5) . ? C47 C48 1.547(5) . ? C48 C49 1.374(6) . ? C49 C50 1.439(6) . ? C49 C59 1.536(6) . ? C50 C51 1.459(6) . ? C51 C52 1.388(6) . ? C51 C60 1.436(6) . ? C52 C53 1.434(6) . ? C53 C54 1.389(6) . ? C54 C55 1.439(6) . ? C55 C60 1.362(6) . ? C55 C56 1.532(6) . ? C56 C57 1.494(5) . ? C57 C58 1.480(5) . ? C58 C59 1.517(5) . ? C59 C60 1.561(6) . ? C62 C63 1.501(7) . ? C62 C65 1.545(7) . ? C62 C64 1.548(7) . ? C63 H63A 0.9600 . ? C63 H63B 0.9600 . ? C63 H63C 0.9600 . ? C64 H64A 0.9600 . ? C64 H64B 0.9600 . ? C64 H64C 0.9600 . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 C67 1.514(6) . ? C66 C69 1.515(6) . ? C66 C68 1.517(6) . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 C73B 1.40(2) . ? C70 C72B 1.443(17) . ? C70 C73A 1.468(15) . ? C70 C71B 1.496(19) . ? C70 C71A 1.499(14) . ? C70 C72A 1.507(19) . ? C71A C71B 0.98(4) . ? C71A C72B 1.85(3) . ? C71A H71A 0.938(12) . ? C71A H71B 0.987(16) . ? C71A H71C 0.964(14) . ? C71A H71D 1.154(16) . ? C71A H71F 1.066(13) . ? C72A C73B 0.88(4) . ? C72A C72B 1.64(3) . ? C72A H72A 0.99(3) . ? C72A H72B 0.99(2) . ? C72A H72C 0.93(3) . ? C72A H72E 1.58(3) . ? C72A H73E 1.06(3) . ? C72A H73F 0.92(2) . ? C73A C71B 1.73(4) . ? C73A C73B 1.82(3) . ? C73A H73A 0.948(14) . ? C73A H73B 0.979(14) . ? C73A H73C 0.94(2) . ? C73A H71E 1.520(14) . ? C71B H71B 1.17(4) . ? C71B H71C 1.03(2) . ? C71B H71D 0.99(4) . ? C71B H71E 0.94(4) . ? C71B H71F 1.00(2) . ? C72B H72A 1.37(3) . ? C72B H72D 0.86(2) . ? C72B H72E 1.04(2) . ? C72B H72F 1.01(2) . ? C73B H72B 1.10(2) . ? C73B H72C 1.15(3) . ? C73B H73D 0.92(3) . ? C73B H73E 1.03(3) . ? C73B H73F 0.97(2) . ? C74 C77 1.481(7) . ? C74 C76 1.496(8) . ? C74 C75 1.534(7) . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 H78 0.9800 . ? 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 C61 S1 C45 98.53(19) . . ? C46 O1 C47 112.1(3) . . ? C47 O2 HO2 104(3) . . ? C27 O3 O4 108.0(2) . . ? C62 O4 O3 105.2(3) . . ? C43 O5 O6 105.5(3) . . ? C66 O6 O5 105.9(3) . . ? C56 O7 O8A 101.4(3) . . ? C56 O7 O8B 104.9(4) . . ? O8A O7 O8B 42.9(4) . . ? O8B O8A C70 68.6(6) . . ? O8B O8A C72B 127.3(9) . . ? C70 O8A C72B 59.0(7) . . ? O8B O8A O7 68.7(5) . . ? C70 O8A O7 105.6(4) . . ? C72B O8A O7 119.1(11) . . ? O8A O8B C70 65.5(6) . . ? O8A O8B C73A 124.6(9) . . ? C70 O8B C73A 59.1(7) . . ? O8A O8B O7 68.4(5) . . ? C70 O8B O7 103.8(5) . . ? C73A O8B O7 125.4(9) . . ? C59 O9 O10 104.5(3) . . ? C74 O10 O9 106.7(3) . . ? C2 C1 C6 121.3(4) . . ? C2 C1 C9 119.2(4) . . ? C6 C1 C9 107.0(4) . . ? C1 C2 C12 120.9(4) . . ? C1 C2 C3 119.2(4) . . ? C12 C2 C3 108.2(4) . . ? C4 C3 C14 120.4(4) . . ? C4 C3 C2 120.5(4) . . ? C14 C3 C2 106.9(4) . . ? C3 C4 C17 119.5(5) . . ? C3 C4 C5 119.3(4) . . ? C17 C4 C5 109.3(4) . . ? C6 C5 C4 121.0(4) . . ? C6 C5 C19 119.5(4) . . ? C4 C5 C19 107.4(4) . . ? C5 C6 C7 120.4(4) . . ? C5 C6 C1 118.8(4) . . ? C7 C6 C1 108.7(4) . . ? C21 C7 C6 119.9(4) . . ? C21 C7 C8 120.0(4) . . ? C6 C7 C8 108.2(4) . . ? C24 C8 C9 118.9(4) . . ? C24 C8 C7 121.0(4) . . ? C9 C8 C7 107.5(4) . . ? C10 C9 C8 118.8(4) . . ? C10 C9 C1 119.8(4) . . ? C8 C9 C1 108.6(4) . . ? C9 C10 C11 120.2(4) . . ? C9 C10 C26 121.1(4) . . ? C11 C10 C26 109.2(3) . . ? C12 C11 C10 119.5(4) . . ? C12 C11 C28 123.0(4) . . ? C10 C11 C28 109.8(3) . . ? C11 C12 C2 120.2(4) . . ? C11 C12 C13 118.1(4) . . ? C2 C12 C13 108.5(4) . . ? C30 C13 C14 122.0(4) . . ? C30 C13 C12 118.2(4) . . ? C14 C13 C12 107.6(4) . . ? C15 C14 C13 118.8(4) . . ? C15 C14 C3 119.8(4) . . ? C13 C14 C3 108.8(4) . . ? C14 C15 C32 119.2(4) . . ? C14 C15 C16 119.2(5) . . ? C32 C15 C16 109.0(4) . . ? C17 C16 C15 120.4(4) . . ? C17 C16 C34 120.7(4) . . ? C15 C16 C34 107.3(4) . . ? C16 C17 C4 120.8(4) . . ? C16 C17 C18 120.2(4) . . ? C4 C17 C18 107.2(4) . . ? C36 C18 C19 118.9(4) . . ? C36 C18 C17 119.0(4) . . ? C19 C18 C17 108.3(4) . . ? C20 C19 C18 121.3(4) . . ? C20 C19 C5 119.4(4) . . ? C18 C19 C5 107.8(4) . . ? C19 C20 C21 121.1(4) . . ? C19 C20 C38 118.8(4) . . ? C21 C20 C38 107.6(4) . . ? C7 C21 C20 119.8(4) . . ? C7 C21 C22 119.1(4) . . ? C20 C21 C22 108.3(4) . . ? C23 C22 C39 118.5(4) . . ? C23 C22 C21 121.3(4) . . ? C39 C22 C21 108.4(4) . . ? C22 C23 C42 121.7(4) . . ? C22 C23 C24 118.3(4) . . ? C42 C23 C24 109.0(4) . . ? C8 C24 C25 121.1(4) . . ? C8 C24 C23 120.3(4) . . ? C25 C24 C23 108.5(4) . . ? C26 C25 C24 120.4(4) . . ? C26 C25 C43 123.4(4) . . ? C24 C25 C43 109.3(3) . . ? C25 C26 C10 119.6(4) . . ? C25 C26 C27 127.8(4) . . ? C10 C26 C27 108.2(3) . . ? O3 C27 C26 103.8(3) . . ? O3 C27 C28 110.5(3) . . ? C26 C27 C28 101.3(3) . . ? O3 C27 C45 111.3(3) . . ? C26 C27 C45 110.3(3) . . ? C28 C27 C45 118.2(3) . . ? C29 C28 C11 118.2(4) . . ? C29 C28 C27 132.0(3) . . ? C11 C28 C27 107.1(3) . . ? C28 C29 C30 118.7(4) . . ? C28 C29 C47 132.2(4) . . ? C30 C29 C47 104.9(3) . . ? C13 C30 C29 122.9(4) . . ? C13 C30 C31 119.8(4) . . ? C29 C30 C31 107.4(3) . . ? C32 C31 C48 123.2(4) . . ? C32 C31 C30 117.9(4) . . ? C48 C31 C30 107.7(3) . . ? C31 C32 C15 122.4(4) . . ? C31 C32 C33 117.7(4) . . ? C15 C32 C33 107.4(4) . . ? C50 C33 C34 120.3(4) . . ? C50 C33 C32 118.7(4) . . ? C34 C33 C32 108.6(4) . . ? C35 C34 C33 120.2(4) . . ? C35 C34 C16 119.0(4) . . ? C33 C34 C16 107.6(4) . . ? C34 C35 C36 121.1(4) . . ? C34 C35 C52 119.7(4) . . ? C36 C35 C52 107.4(4) . . ? C18 C36 C37 119.8(4) . . ? C18 C36 C35 120.0(4) . . ? C37 C36 C35 109.1(4) . . ? C38 C37 C36 120.8(4) . . ? C38 C37 C53 119.7(4) . . ? C36 C37 C53 107.4(4) . . ? C37 C38 C39 120.4(4) . . ? C37 C38 C20 120.3(4) . . ? C39 C38 C20 107.8(4) . . ? C40 C39 C22 119.3(4) . . ? C40 C39 C38 120.2(4) . . ? C22 C39 C38 107.9(4) . . ? C39 C40 C41 121.9(4) . . ? C39 C40 C54 119.8(4) . . ? C41 C40 C54 108.0(4) . . ? C42 C41 C40 119.2(4) . . ? C42 C41 C56 122.7(4) . . ? C40 C41 C56 110.2(4) . . ? C41 C42 C23 119.3(4) . . ? C41 C42 C43 122.6(4) . . ? C23 C42 C43 109.5(4) . . ? O5 C43 C44 107.8(3) . . ? O5 C43 C25 115.1(3) . . ? C44 C43 C25 107.1(3) . . ? O5 C43 C42 116.2(3) . . ? C44 C43 C42 109.3(3) . . ? C25 C43 C42 100.8(3) . . ? C57 C44 C43 124.0(4) . . ? C57 C44 C45 109.9(3) . . ? C43 C44 C45 124.6(3) . . ? C46 C45 C44 100.4(3) . . ? C46 C45 C27 115.7(3) . . ? C44 C45 C27 114.7(3) . . ? C46 C45 S1 111.4(3) . . ? C44 C45 S1 110.0(2) . . ? C27 C45 S1 104.7(2) . . ? C58 C46 O1 126.3(3) . . ? C58 C46 C45 112.9(3) . . ? O1 C46 C45 120.8(3) . . ? O2 C47 O1 105.5(3) . . ? O2 C47 C29 108.8(3) . . ? O1 C47 C29 114.1(3) . . ? O2 C47 C48 112.6(3) . . ? O1 C47 C48 116.1(3) . . ? C29 C47 C48 99.7(3) . . ? C49 C48 C31 118.6(4) . . ? C49 C48 C47 132.5(4) . . ? C31 C48 C47 104.4(3) . . ? C48 C49 C50 118.5(4) . . ? C48 C49 C59 127.9(4) . . ? C50 C49 C59 108.8(4) . . ? C33 C50 C49 122.7(4) . . ? C33 C50 C51 119.7(4) . . ? C49 C50 C51 109.5(4) . . ? C52 C51 C60 121.4(4) . . ? C52 C51 C50 119.8(4) . . ? C60 C51 C50 108.8(4) . . ? C51 C52 C53 118.7(4) . . ? C51 C52 C35 120.2(4) . . ? C53 C52 C35 108.1(4) . . ? C54 C53 C52 119.8(4) . . ? C54 C53 C37 119.7(4) . . ? C52 C53 C37 108.0(4) . . ? C53 C54 C55 120.4(4) . . ? C53 C54 C40 120.2(4) . . ? C55 C54 C40 109.0(4) . . ? C60 C55 C54 120.2(4) . . ? C60 C55 C56 124.6(4) . . ? C54 C55 C56 108.4(4) . . ? O7 C56 C57 106.2(3) . . ? O7 C56 C41 116.1(3) . . ? C57 C56 C41 108.6(3) . . ? O7 C56 C55 115.9(3) . . ? C57 C56 C55 107.2(3) . . ? C41 C56 C55 102.3(3) . . ? C44 C57 C58 110.8(3) . . ? C44 C57 C56 124.7(4) . . ? C58 C57 C56 123.6(3) . . ? C46 C58 C57 105.6(3) . . ? C46 C58 C59 128.3(4) . . ? C57 C58 C59 123.1(3) . . ? O9 C59 C58 115.2(3) . . ? O9 C59 C49 106.4(3) . . ? C58 C59 C49 112.2(3) . . ? O9 C59 C60 113.3(3) . . ? C58 C59 C60 107.2(3) . . ? C49 C59 C60 101.8(3) . . ? C55 C60 C51 119.5(4) . . ? C55 C60 C59 126.0(4) . . ? C51 C60 C59 108.5(4) . . ? N1 C61 S1 174.4(4) . . ? O4 C62 C63 109.3(4) . . ? O4 C62 C65 108.7(4) . . ? C63 C62 C65 114.7(5) . . ? O4 C62 C64 100.9(4) . . ? C63 C62 C64 111.2(5) . . ? C65 C62 C64 111.2(5) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C62 C65 H65A 109.5 . . ? C62 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C62 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? O6 C66 C67 109.1(3) . . ? O6 C66 C69 109.8(4) . . ? C67 C66 C69 111.7(4) . . ? O6 C66 C68 101.7(3) . . ? C67 C66 C68 111.9(4) . . ? C69 C66 C68 112.1(4) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C66 C69 H69A 109.5 . . ? C66 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C66 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C73B C70 O8A 127.4(11) . . ? C73B C70 C72B 102.6(17) . . ? O8A C70 C72B 63.4(8) . . ? C73B C70 O8B 114.0(10) . . ? O8A C70 O8B 45.9(4) . . ? C72B C70 O8B 109.0(9) . . ? C73B C70 C73A 78.6(14) . . ? O8A C70 C73A 108.5(7) . . ? C72B C70 C73A 170.8(9) . . ? O8B C70 C73A 62.6(7) . . ? C73B C70 C71B 112.9(19) . . ? O8A C70 C71B 118.7(13) . . ? C72B C70 C71B 116.0(19) . . ? O8B C70 C71B 102.7(9) . . ? C73A C70 C71B 71.2(17) . . ? C73B C70 C71A 124.8(10) . . ? O8A C70 C71A 102.7(6) . . ? C72B C70 C71A 78.0(10) . . ? O8B C70 C71A 117.7(8) . . ? C73A C70 C71A 109.0(8) . . ? C71B C70 C71A 38.0(16) . . ? C73B C70 C72A 35.1(16) . . ? O8A C70 C72A 109.8(9) . . ? C72B C70 C72A 67.6(14) . . ? O8B C70 C72A 127.4(10) . . ? C73A C70 C72A 113.6(14) . . ? C71B C70 C72A 126.7(12) . . ? C71A C70 C72A 112.7(13) . . ? C71B C71A C70 70.9(18) . . ? C71B C71A C72B 121(2) . . ? C70 C71A C72B 49.7(6) . . ? C71B C71A H71A 175(3) . . ? C70 C71A H71A 111.3(12) . . ? C72B C71A H71A 61.8(9) . . ? C71B C71A H71B 73(2) . . ? C70 C71A H71B 108.3(11) . . ? C72B C71A H71B 120.9(13) . . ? H71A C71A H71B 109.1(13) . . ? C71B C71A H71C 64.5(15) . . ? C70 C71A H71C 110.0(10) . . ? C72B C71A H71C 131.5(15) . . ? H71A C71A H71C 111.0(14) . . ? H71B C71A H71C 107.0(14) . . ? C71B C71A H71D 55(2) . . ? C70 C71A H71D 101.4(9) . . ? C72B C71A H71D 130.0(12) . . ? H71A C71A H71D 127.4(14) . . ? H71B C71A H71D 18.9(3) . . ? H71C C71A H71D 93.8(11) . . ? C71B C71A H71F 58.2(15) . . ? C70 C71A H71F 106.3(9) . . ? C72B C71A H71F 133.1(14) . . ? H71A C71A H71F 117.3(14) . . ? H71B C71A H71F 104.1(13) . . ? H71C C71A H71F 6.25(10) . . ? H71D C71A H71F 89.8(10) . . ? C73B C72A C70 66(2) . . ? C73B C72A C72B 120(3) . . ? C70 C72A C72B 54.3(11) . . ? C73B C72A H72A 172(4) . . ? C70 C72A H72A 110(2) . . ? C72B C72A H72A 56.6(17) . . ? C73B C72A H72B 71(3) . . ? C70 C72A H72B 110.0(13) . . ? C72B C72A H72B 131(2) . . ? H72A C72A H72B 105(2) . . ? C73B C72A H72C 79(4) . . ? C70 C72A H72C 113(2) . . ? C72B C72A H72C 120.1(19) . . ? H72A C72A H72C 109.4(17) . . ? H72B C72A H72C 109(3) . . ? C73B C72A H72E 139(3) . . ? C70 C72A H72E 81.0(13) . . ? C72B C72A H72E 37.7(10) . . ? H72A C72A H72E 33.9(10) . . ? H72B C72A H72E 100(2) . . ? H72C C72A H72E 140(2) . . ? C73B C72A H73E 63(3) . . ? C70 C72A H73E 98.8(17) . . ? C72B C72A H73E 119.9(18) . . ? H72A C72A H73E 124.8(17) . . ? H72B C72A H73E 108(3) . . ? H72C C72A H73E 17.1(6) . . ? H72E C72A H73E 150.4(19) . . ? C73B C72A H73F 65(2) . . ? C70 C72A H73F 106.3(14) . . ? C72B C72A H73F 133(2) . . ? H72A C72A H73F 111(3) . . ? H72B C72A H73F 6.42(18) . . ? H72C C72A H73F 107(3) . . ? H72E C72A H73F 104(2) . . ? H73E C72A H73F 104(3) . . ? C70 C73A O8B 58.3(6) . . ? C70 C73A C71B 55.2(11) . . ? O8B C73A C71B 90.3(15) . . ? C70 C73A C73B 49.1(9) . . ? O8B C73A C73B 91.3(11) . . ? C71B C73A C73B 85.9(12) . . ? C70 C73A H73A 109.1(13) . . ? O8B C73A H73A 84.2(10) . . ? C71B C73A H73A 163.4(19) . . ? C73B C73A H73A 78.5(13) . . ? C70 C73A H73B 107.6(13) . . ? O8B C73A H73B 164.1(15) . . ? C71B C73A H73B 74.6(14) . . ? C73B C73A H73B 82.8(16) . . ? H73A C73A H73B 108.9(15) . . ? C70 C73A H73C 109.6(12) . . ? O8B C73A H73C 72.1(10) . . ? C71B C73A H73C 80.8(12) . . ? C73B C73A H73C 158.6(14) . . ? H73A C73A H73C 112.1(17) . . ? H73B C73A H73C 109.4(15) . . ? C70 C73A H71E 87.6(8) . . ? O8B C73A H71E 115.0(10) . . ? C71B C73A H71E 32.8(11) . . ? C73B C73A H71E 105.9(12) . . ? H73A C73A H71E 159.7(12) . . ? H73B C73A H71E 53.4(6) . . ? H73C C73A H71E 70.8(9) . . ? C71A C71B C70 71.2(16) . . ? C71A C71B C73A 125(2) . . ? C70 C71B C73A 53.6(10) . . ? C71A C71B H71B 54(3) . . ? C70 C71B H71B 99(2) . . ? C73A C71B H71B 124.9(15) . . ? C71A C71B H71C 57(2) . . ? C70 C71B H71C 106.1(18) . . ? C73A C71B H71C 139(3) . . ? H71B C71B H71C 90(3) . . ? C71A C71B H71D 72(4) . . ? C70 C71B H71D 111(2) . . ? C73A C71B H71D 120.0(17) . . ? H71B C71B H71D 18.3(9) . . ? H71C C71B H71D 100(4) . . ? C71A C71B H71E 173(3) . . ? C70 C71B H71E 114(3) . . ? C73A C71B H71E 61(2) . . ? H71B C71B H71E 127(2) . . ? H71C C71B H71E 116(3) . . ? H71D C71B H71E 109(2) . . ? C71A C71B H71F 65(2) . . ? C70 C71B H71F 110.6(18) . . ? C73A C71B H71F 136(3) . . ? H71B C71B H71F 96(3) . . ? H71C C71B H71F 8.2(2) . . ? H71D C71B H71F 104(4) . . ? H71E C71B H71F 108(3) . . ? C70 C72B O8A 57.7(8) . . ? C70 C72B C72A 58.1(9) . . ? O8A C72B C72A 99.1(12) . . ? C70 C72B C71A 52.4(8) . . ? O8A C72B C71A 85.0(13) . . ? C72A C72B C71A 91.4(11) . . ? C70 C72B H72A 94.2(13) . . ? O8A C72B H72A 130.0(14) . . ? C72A C72B H72A 36.9(12) . . ? C71A C72B H72A 110.9(12) . . ? C70 C72B H72D 118(2) . . ? O8A C72B H72D 81.6(18) . . ? C72A C72B H72D 174(2) . . ? C71A C72B H72D 82.3(18) . . ? H72A C72B H72D 145.2(18) . . ? C70 C72B H72E 106.4(14) . . ? O8A C72B H72E 163.9(16) . . ? C72A C72B H72E 67.8(18) . . ? C71A C72B H72E 85.9(12) . . ? H72A C72B H72E 43.0(11) . . ? H72D C72B H72E 110.3(14) . . ? C70 C72B H72F 107.8(13) . . ? O8A C72B H72F 85.0(10) . . ? C72A C72B H72F 73.3(16) . . ? C71A C72B H72F 160.0(14) . . ? H72A C72B H72F 63.9(16) . . ? H72D C72B H72F 113.1(18) . . ? H72E C72B H72F 100(2) . . ? C72A C73B C70 79(2) . . ? C72A C73B C73A 131(3) . . ? C70 C73B C73A 52.3(10) . . ? C72A C73B H72B 59(2) . . ? C70 C73B H72B 111.1(17) . . ? C73A C73B H72B 138(2) . . ? C72A C73B H72C 53(3) . . ? C70 C73B H72C 107.3(19) . . ? C73A C73B H72C 131.6(15) . . ? H72B C73B H72C 88(2) . . ? C72A C73B H73D 166(4) . . ? C70 C73B H73D 115(3) . . ? C73A C73B H73D 62.9(18) . . ? H72B C73B H73D 113(2) . . ? H72C C73B H73D 119.3(19) . . ? C72A C73B H73E 67(3) . . ? C70 C73B H73E 107.2(18) . . ? C73A C73B H73E 118.5(17) . . ? H72B C73B H73E 103(3) . . ? H72C C73B H73E 15.8(5) . . ? H73D C73B H73E 106.9(19) . . ? C72A C73B H73F 60(3) . . ? C70 C73B H73F 111.5(18) . . ? C73A C73B H73F 138(2) . . ? H72B C73B H73F 0.7(2) . . ? H72C C73B H73F 89(3) . . ? H73D C73B H73F 112(2) . . ? H73E C73B H73F 103(3) . . ? O10 C74 C77 110.4(5) . . ? O10 C74 C76 108.4(4) . . ? C77 C74 C76 112.8(5) . . ? O10 C74 C75 101.9(4) . . ? C77 C74 C75 113.8(5) . . ? C76 C74 C75 108.9(5) . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C74 C77 H77A 109.5 . . ? C74 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C74 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? Cl2 C78 Cl1 111.3(4) . . ? Cl2 C78 Cl3 113.1(4) . . ? Cl1 C78 Cl3 109.0(3) . . ? Cl2 C78 H78 107.7 . . ? Cl1 C78 H78 107.7 . . ? Cl3 C78 H78 107.7 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 HO2 N1 0.90(5) 1.96(5) 2.855(5) 172(4) 2 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.633 _refine_diff_density_min -0.802 _refine_diff_density_rms 0.076 data_07jun07a _database_code_depnum_ccdc_archive 'CCDC 669268' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ' ' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H37 F3 N O10 S' _chemical_formula_weight 1261.17 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' F F 0.0171 0.0103 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P ca2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 19.9448(2) _cell_length_b 14.8201(2) _cell_length_c 37.3546(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11041.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 200 _cell_measurement_reflns_used 73100 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 24.028 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.517 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5176 _exptl_absorpt_coefficient_mu 0.143 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.664 _exptl_absorpt_correction_T_max 0.969 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995, 1997) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _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 'NONIUS KappaCCD' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 92750 _diffrn_reflns_av_R_equivalents 0.1536 _diffrn_reflns_av_sigmaI/netI 0.1757 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 24.11 _reflns_number_total 17246 _reflns_number_gt 7858 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD (Nonius B. V., 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _publ_section_references ; collect: Collect data collection software, Nonius B.V., Delft, The Netherlands, 1998. HKL Scalepack & HKL Denzo: Z. Otwinowski and W. Minor, Processing of X-ray Diffraction Data Collected in Oscillation Mode , Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet, Eds., Academic Press. absorption correction: R.H. Blessing (1995) Acta Cryst. A51, 33-37. R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426. maXus: S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland maXus: a computer program for the solution and refinement of crystal structures from diffraction data", University of Glasgow, Scotland, UK, Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama, Japan (1998). Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen, Germany. ; _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. The solvent molecule hexa-florobenzene (C6F6, atoms C1S to C6S, F1S to F6S) could be localized from difference Fourier synthesis. The freely refinement upon the solvent molecule, however, resulted in distorted molecular geometries. Therefore the solvent was refined constraintly as following, with the ideal molecular geometries and the restraints for thermal parameters. Totally 100 restraints were applied. DFIX 1.345 C1S F1S C2S F2S C3S F3S C4S F4S C5S F5S C6S F6S DFIX 2.349 F1S C6S F1S C2S F2S C1S F2S C3S F3S C2S F3S C4S DFIX 2.349 F4S C3S F4S C5S F5S C4S F5S C6S F6S C5S F6S C1S FLAT C1S > F6S SIMU C1S > F6S 0.04 0.08 1.5 AFIX 66 C1S 1 0.416728 0.795173 0.357589 11.00000 0.16156 0.30856 = 0.13575 -0.04181 -0.00341 0.03159 C2S 1 0.351228 0.771260 0.366048 11.00000 0.22165 0.24268 = 0.11245 -0.01179 0.00220 0.09864 C3S 1 0.310994 0.729620 0.340547 11.00000 0.19130 0.34108 = 0.16480 0.03788 -0.01087 0.05354 C4S 1 0.336261 0.711893 0.306589 11.00000 0.17188 0.32570 = 0.13263 -0.00472 -0.01548 0.05866 C5S 1 0.401761 0.735806 0.298130 11.00000 0.24188 0.20985 = 0.12036 0.04626 0.01001 0.15471 C6S 1 0.441996 0.777445 0.323630 11.00000 0.16937 0.30034 = 0.14328 0.04663 0.02895 0.06526 AFIX 0 F1S 5 0.453989 0.842464 0.380732 11.00000 0.41244 0.38057 = 0.25042 -0.08859 -0.16490 0.16746 F2S 5 0.323197 0.791871 0.397593 11.00000 0.25676 0.26071 = 0.14685 0.02508 0.00806 0.11607 F3S 5 0.250730 0.702859 0.350171 11.00000 0.15528 0.40161 = 0.28923 0.09833 0.02358 0.03111 F4S 5 0.299283 0.667310 0.283732 11.00000 0.34659 0.43118 = 0.20697 -0.05315 -0.11691 0.10231 F5S 5 0.429650 0.716733 0.265856 11.00000 0.30629 0.28650 = 0.18036 0.00544 0.05926 0.15013 F6S 5 0.502567 0.804102 0.313057 11.00000 0.15270 0.44351 = 0.32001 0.09375 0.04918 0.07564 ; _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^)+(0.1083P)^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 constr. _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.32(18) _refine_ls_number_reflns 17246 _refine_ls_number_parameters 1699 _refine_ls_number_restraints 100 _refine_ls_R_factor_all 0.2121 _refine_ls_R_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.2099 _refine_ls_wR_factor_gt 0.1598 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 0.962 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.004 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 S1 S 0.68127(17) 0.3449(2) 0.20725(11) 0.0773(11) Uani 1 1 d . . . N1 N 0.5938(4) 0.2408(5) 0.1690(2) 0.049(2) Uani 1 1 d . . . O1 O 0.5050(3) 0.2281(4) 0.20511(17) 0.0393(15) Uani 1 1 d . . . O2 O 0.4349(3) 0.2454(4) 0.25016(19) 0.0481(18) Uani 1 1 d . . . H1 H 0.4683 0.2376 0.2626 0.072 Uiso 1 1 calc R . . O3 O 0.5206(4) 0.0158(5) 0.2626(2) 0.050(2) Uani 1 1 d . . . O4 O 0.5352(3) 0.1137(5) 0.2718(2) 0.065(2) Uani 1 1 d . . . O5 O 0.3587(3) 0.3549(3) 0.16013(18) 0.0452(17) Uani 1 1 d . . . O6 O 0.4241(3) 0.3922(4) 0.17199(19) 0.0528(19) Uani 1 1 d . . . O7 O 0.3088(5) -0.0059(4) 0.2764(3) 0.057(3) Uani 1 1 d . . . O8 O 0.3675(5) 0.0103(5) 0.2993(3) 0.061(3) Uani 1 1 d . . . O9 O 0.2140(3) 0.1796(4) 0.22077(19) 0.0506(18) Uani 1 1 d . . . O10 O 0.2259(3) 0.2773(4) 0.2214(2) 0.060(2) Uani 1 1 d . . . C1 C 0.5297(5) 0.1939(6) 0.1734(3) 0.043(3) Uani 1 1 d . . . C2 C 0.5454(5) 0.0913(7) 0.1725(3) 0.040(3) Uani 1 1 d . . . C3 C 0.5332(5) 0.0196(7) 0.1953(3) 0.030(3) Uani 1 1 d . . . C4 C 0.4867(6) 0.0220(7) 0.2300(3) 0.037(3) Uani 1 1 d . . . C5 C 0.4339(5) 0.0967(6) 0.2275(3) 0.033(3) Uani 1 1 d . . . C6 C 0.4417(4) 0.1964(6) 0.2176(3) 0.039(2) Uani 1 1 d . . . C7 C 0.3763(5) 0.2129(7) 0.1961(3) 0.030(3) Uani 1 1 d . . . C8 C 0.3688(5) 0.2603(5) 0.1593(3) 0.034(3) Uani 1 1 d . . . C9 C 0.4252(6) 0.2338(6) 0.1324(3) 0.034(3) Uani 1 1 d . . . C10 C 0.4890(5) 0.2026(6) 0.1395(3) 0.028(3) Uani 1 1 d . . . C11 C 0.5188(5) 0.1455(7) 0.1158(3) 0.037(3) Uani 1 1 d . . . C12 C 0.5563(5) 0.0711(7) 0.1342(3) 0.028(3) Uani 1 1 d . . . C13 C 0.5575(5) -0.0121(7) 0.1217(4) 0.031(3) Uani 1 1 d . . . C14 C 0.5502(5) -0.0846(7) 0.1444(3) 0.035(3) Uani 1 1 d . . . C15 C 0.5347(5) -0.0693(7) 0.1800(3) 0.035(3) Uani 1 1 d . . . C16 C 0.4846(4) -0.1252(6) 0.1987(2) 0.036(2) Uani 1 1 d . . . C17 C 0.4507(6) -0.0699(7) 0.2245(3) 0.045(3) Uani 1 1 d . . . C18 C 0.3836(6) -0.0826(6) 0.2308(3) 0.032(3) Uani 1 1 d . . . C19 C 0.3361(7) -0.0035(5) 0.2375(3) 0.033(3) Uani 1 1 d . . . C20 C 0.3683(6) 0.0838(6) 0.2297(3) 0.027(3) Uani 1 1 d . . . C21 C 0.3334(5) 0.1537(7) 0.2093(3) 0.039(3) Uani 1 1 d . . . C22 C 0.2642(5) 0.1405(6) 0.1970(3) 0.032(3) Uani 1 1 d . . . C23 C 0.2591(5) 0.1689(6) 0.1576(3) 0.028(3) Uani 1 1 d . . . C24 C 0.3058(6) 0.2172(6) 0.1417(3) 0.033(3) Uani 1 1 d . . . C25 C 0.3253(5) 0.1990(5) 0.1032(3) 0.029(2) Uani 1 1 d . . . C26 C 0.3944(6) 0.2083(6) 0.1000(3) 0.034(3) Uani 1 1 d . . . C27 C 0.4260(6) 0.1594(7) 0.0738(3) 0.034(3) Uani 1 1 d . . . C28 C 0.4894(5) 0.1209(6) 0.0809(3) 0.028(3) Uani 1 1 d . . . C29 C 0.4972(6) 0.0281(7) 0.0676(3) 0.042(3) Uani 1 1 d . . . C30 C 0.5304(5) -0.0315(8) 0.0869(3) 0.037(3) Uani 1 1 d . . . C31 C 0.4977(7) -0.1240(7) 0.0874(3) 0.044(3) Uani 1 1 d . . . C32 C 0.5129(5) -0.1588(6) 0.1249(3) 0.028(3) Uani 1 1 d . . . C33 C 0.4677(6) -0.2071(6) 0.1428(3) 0.032(3) Uani 1 1 d . . . C34 C 0.4520(5) -0.1924(6) 0.1796(3) 0.045(3) Uani 1 1 d . . . C35 C 0.3778(6) -0.2043(7) 0.1869(4) 0.047(4) Uani 1 1 d . . . C36 C 0.3493(6) -0.1484(7) 0.2094(4) 0.043(3) Uani 1 1 d . . . C37 C 0.2819(5) -0.1136(6) 0.2000(3) 0.042(3) Uani 1 1 d . . . C38 C 0.2775(5) -0.0229(7) 0.2145(3) 0.040(3) Uani 1 1 d . . . C39 C 0.2451(5) 0.0420(6) 0.1953(3) 0.034(2) Uani 1 1 d . . . C40 C 0.2152(5) 0.0187(7) 0.1606(4) 0.032(3) Uani 1 1 d . . . C41 C 0.2239(5) 0.0986(6) 0.1382(3) 0.029(3) Uani 1 1 d . . . C42 C 0.2369(5) 0.0824(7) 0.1021(3) 0.029(3) Uani 1 1 d . . . C43 C 0.2870(6) 0.1346(6) 0.0841(3) 0.055(4) Uani 1 1 d . . . C44 C 0.3221(5) 0.0799(5) 0.0584(3) 0.020(2) Uani 1 1 d . . . C45 C 0.3913(7) 0.0876(8) 0.0536(3) 0.040(3) Uani 1 1 d . . . C46 C 0.4307(6) 0.0130(8) 0.0501(3) 0.035(3) Uani 1 1 d . . . C47 C 0.4067(6) -0.0717(8) 0.0517(3) 0.038(3) Uani 1 1 d . . . C48 C 0.4403(8) -0.1448(8) 0.0734(3) 0.047(4) Uani 1 1 d . . . C49 C 0.3902(7) -0.1953(7) 0.0915(4) 0.043(4) Uani 1 1 d . . . C50 C 0.4044(6) -0.2300(6) 0.1242(4) 0.036(3) Uani 1 1 d . . . C51 C 0.3518(7) -0.2292(6) 0.1507(3) 0.046(3) Uani 1 1 d . . . C52 C 0.2873(5) -0.1933(7) 0.1434(3) 0.038(3) Uani 1 1 d . . . C53 C 0.2523(6) -0.1373(7) 0.1664(4) 0.044(3) Uani 1 1 d . . . C54 C 0.2195(5) -0.0679(8) 0.1465(3) 0.041(3) Uani 1 1 d . . . C55 C 0.2312(5) -0.0798(7) 0.1083(3) 0.031(3) Uani 1 1 d . . . C56 C 0.2384(6) -0.0066(6) 0.0888(4) 0.032(3) Uani 1 1 d . . . C57 C 0.2897(7) -0.0075(5) 0.0612(4) 0.038(4) Uani 1 1 d . . . C58 C 0.3331(6) -0.0825(6) 0.0574(3) 0.027(3) Uani 1 1 d . . . C59 C 0.3260(5) -0.1616(7) 0.0818(3) 0.053(3) Uani 1 1 d . . . C60 C 0.2755(5) -0.1573(6) 0.1062(3) 0.045(3) Uani 1 1 d . . . C61 C 0.6267(6) 0.2844(8) 0.1868(4) 0.051(4) Uani 1 1 d . . . C62 C 0.6003(5) 0.1179(9) 0.2897(3) 0.072(4) Uani 1 1 d . . . C63 C 0.6036(7) 0.2162(10) 0.2991(4) 0.113(5) Uani 1 1 d . . . H2 H 0.5676 0.2309 0.3151 0.169 Uiso 1 1 calc R . . H3 H 0.5995 0.2517 0.2777 0.169 Uiso 1 1 calc R . . H4 H 0.6457 0.2290 0.3104 0.169 Uiso 1 1 calc R . . C64 C 0.5993(6) 0.0590(8) 0.3221(3) 0.088(4) Uani 1 1 d . . . H5 H 0.5987 -0.0032 0.3149 0.133 Uiso 1 1 calc R . . H6 H 0.5601 0.0719 0.3361 0.133 Uiso 1 1 calc R . . H7 H 0.6387 0.0703 0.3362 0.133 Uiso 1 1 calc R . . C65 C 0.6553(5) 0.0932(9) 0.2648(3) 0.095(4) Uani 1 1 d . . . H8 H 0.6530 0.0299 0.2596 0.143 Uiso 1 1 calc R . . H9 H 0.6977 0.1068 0.2757 0.143 Uiso 1 1 calc R . . H10 H 0.6508 0.1270 0.2430 0.143 Uiso 1 1 calc R . . C66 C 0.4126(8) 0.4751(7) 0.1920(3) 0.066(4) Uani 1 1 d . . . C67 C 0.3684(6) 0.4583(8) 0.2238(3) 0.078(4) Uani 1 1 d . . . H11 H 0.3890 0.4143 0.2391 0.117 Uiso 1 1 calc R . . H12 H 0.3256 0.4363 0.2159 0.117 Uiso 1 1 calc R . . H13 H 0.3623 0.5136 0.2368 0.117 Uiso 1 1 calc R . . C68 C 0.3823(7) 0.5453(6) 0.1658(4) 0.092(5) Uani 1 1 d . . . H14 H 0.4124 0.5541 0.1460 0.139 Uiso 1 1 calc R . . H15 H 0.3760 0.6016 0.1781 0.139 Uiso 1 1 calc R . . H16 H 0.3400 0.5238 0.1571 0.139 Uiso 1 1 calc R . . C69 C 0.4758(7) 0.5005(6) 0.2049(4) 0.066(5) Uani 1 1 d . . . H17 H 0.4923 0.4548 0.2208 0.099 Uiso 1 1 calc R . . H18 H 0.4721 0.5567 0.2176 0.099 Uiso 1 1 calc R . . H19 H 0.5063 0.5075 0.1852 0.099 Uiso 1 1 calc R . . C70 C 0.3403(6) 0.0742(8) 0.3266(3) 0.067(3) Uani 1 1 d . . . C71 C 0.4079(6) 0.0912(9) 0.3466(3) 0.096(5) Uani 1 1 d . . . H20 H 0.4371 0.1266 0.3317 0.145 Uiso 1 1 calc R . . H21 H 0.4289 0.0344 0.3519 0.145 Uiso 1 1 calc R . . H22 H 0.3994 0.1230 0.3685 0.145 Uiso 1 1 calc R . . C72 C 0.3135(7) 0.1593(8) 0.3109(4) 0.095(4) Uani 1 1 d . . . H23 H 0.3474 0.1870 0.2963 0.143 Uiso 1 1 calc R . . H24 H 0.3008 0.1998 0.3297 0.143 Uiso 1 1 calc R . . H25 H 0.2750 0.1458 0.2964 0.143 Uiso 1 1 calc R . . C73 C 0.2922(7) 0.0212(9) 0.3515(4) 0.072(4) Uani 1 1 d . . . H26 H 0.3146 -0.0315 0.3605 0.108 Uiso 1 1 calc R . . H27 H 0.2531 0.0034 0.3383 0.108 Uiso 1 1 calc R . . H28 H 0.2791 0.0589 0.3712 0.108 Uiso 1 1 calc R . . C74 C 0.1619(5) 0.3216(7) 0.2229(3) 0.054(4) Uani 1 1 d . . . C75 C 0.1180(7) 0.2940(9) 0.1932(5) 0.093(6) Uani 1 1 d . . . H29 H 0.1105 0.2301 0.1943 0.139 Uiso 1 1 calc R . . H30 H 0.1389 0.3090 0.1708 0.139 Uiso 1 1 calc R . . H31 H 0.0758 0.3249 0.1951 0.139 Uiso 1 1 calc R . . C76 C 0.1757(5) 0.4143(7) 0.2258(4) 0.101(5) Uani 1 1 d . . . H32 H 0.1988 0.4343 0.2047 0.151 Uiso 1 1 calc R . . H33 H 0.2033 0.4250 0.2464 0.151 Uiso 1 1 calc R . . H34 H 0.1344 0.4470 0.2282 0.151 Uiso 1 1 calc R . . C77 C 0.1250(7) 0.2871(10) 0.2569(4) 0.120(6) Uani 1 1 d . . . H35 H 0.1162 0.2237 0.2546 0.180 Uiso 1 1 calc R . . H36 H 0.0834 0.3190 0.2596 0.180 Uiso 1 1 calc R . . H37 H 0.1526 0.2974 0.2776 0.180 Uiso 1 1 calc R . . S2 S 0.07161(19) 0.1530(2) 0.45833(12) 0.0917(13) Uani 1 1 d . . . N2 N 0.1586(4) 0.2625(5) 0.4947(2) 0.054(2) Uani 1 1 d . . . O11 O 0.2489(3) 0.2760(4) 0.45894(19) 0.0478(17) Uani 1 1 d . . . O12 O 0.3164(3) 0.2595(4) 0.41304(19) 0.052(2) Uani 1 1 d . . . H38 H 0.2862 0.2746 0.3994 0.078 Uiso 1 1 calc R . . O13 O 0.2271(5) 0.4889(4) 0.4021(3) 0.064(3) Uani 1 1 d . . . O14 O 0.2165(3) 0.3929(5) 0.39276(19) 0.064(2) Uani 1 1 d . . . O15 O 0.3933(3) 0.1486(3) 0.50315(19) 0.0487(18) Uani 1 1 d . . . O16 O 0.3268(3) 0.1123(4) 0.4920(2) 0.0573(19) Uani 1 1 d . . . O17 O 0.4428(5) 0.5115(4) 0.3908(3) 0.045(2) Uani 1 1 d . . . O18 O 0.3891(5) 0.4973(4) 0.3675(3) 0.056(3) Uani 1 1 d . . . O19 O 0.5366(3) 0.3252(4) 0.44298(18) 0.0487(17) Uani 1 1 d . . . O20 O 0.5251(3) 0.2266(4) 0.4422(2) 0.0535(19) Uani 1 1 d . . . C78 C 0.2227(4) 0.3112(6) 0.4902(3) 0.038(2) Uani 1 1 d . . . C79 C 0.2058(5) 0.4120(7) 0.4934(3) 0.032(3) Uani 1 1 d . . . C80 C 0.2213(6) 0.4801(9) 0.4701(4) 0.044(3) Uani 1 1 d . . . C81 C 0.2645(6) 0.4854(7) 0.4361(4) 0.041(3) Uani 1 1 d . . . C82 C 0.3137(6) 0.4106(6) 0.4371(3) 0.036(3) Uani 1 1 d . . . C83 C 0.3095(5) 0.3082(6) 0.4466(3) 0.045(3) Uani 1 1 d . . . C84 C 0.3715(6) 0.2913(6) 0.4689(3) 0.037(3) Uani 1 1 d . . . C85 C 0.3826(5) 0.2465(6) 0.5031(3) 0.038(3) Uani 1 1 d . . . C86 C 0.3260(6) 0.2699(6) 0.5301(3) 0.039(3) Uani 1 1 d . . . C87 C 0.2630(6) 0.2964(8) 0.5252(3) 0.046(3) Uani 1 1 d . . . C88 C 0.2282(5) 0.3599(6) 0.5497(3) 0.034(3) Uani 1 1 d . . . C89 C 0.1962(5) 0.4259(8) 0.5300(4) 0.043(3) Uani 1 1 d . . . C90 C 0.1903(6) 0.5149(7) 0.5443(4) 0.041(3) Uani 1 1 d . . . C91 C 0.2035(5) 0.5901(6) 0.5193(3) 0.030(3) Uani 1 1 d . . . C92 C 0.2170(5) 0.5718(7) 0.4843(3) 0.031(3) Uani 1 1 d . . . C93 C 0.2660(5) 0.6262(6) 0.4663(3) 0.044(3) Uani 1 1 d . . . C94 C 0.3008(5) 0.5741(6) 0.4399(3) 0.027(3) Uani 1 1 d . . . C95 C 0.3671(6) 0.5855(7) 0.4352(3) 0.038(3) Uani 1 1 d . . . C96 C 0.4158(6) 0.5101(6) 0.4234(4) 0.029(3) Uani 1 1 d . . . C97 C 0.3817(6) 0.4254(7) 0.4353(3) 0.035(3) Uani 1 1 d . . . C98 C 0.4179(5) 0.3506(6) 0.4555(3) 0.023(2) Uani 1 1 d . . . C99 C 0.4872(5) 0.3634(6) 0.4682(3) 0.032(3) Uani 1 1 d . . . C100 C 0.4936(5) 0.3359(7) 0.5060(3) 0.040(3) Uani 1 1 d . . . C101 C 0.4431(6) 0.2863(6) 0.5229(3) 0.032(3) Uani 1 1 d . . . C102 C 0.4306(6) 0.3014(6) 0.5575(3) 0.048(3) Uani 1 1 d . . . C103 C 0.3571(6) 0.2907(7) 0.5661(3) 0.036(3) Uani 1 1 d . . . C104 C 0.3223(6) 0.3451(6) 0.5910(3) 0.035(3) Uani 1 1 d . . . C105 C 0.2539(6) 0.3792(7) 0.5793(4) 0.043(3) Uani 1 1 d . . . C106 C 0.2541(5) 0.4668(7) 0.5971(3) 0.044(3) Uani 1 1 d . . . C107 C 0.2229(5) 0.5390(7) 0.5784(3) 0.044(3) Uani 1 1 d . . . C108 C 0.2490(5) 0.6261(6) 0.5749(3) 0.029(3) Uani 1 1 d . . . C109 C 0.2355(6) 0.6572(7) 0.5405(4) 0.056(4) Uani 1 1 d . . . C110 C 0.2876(6) 0.7133(6) 0.5235(3) 0.036(3) Uani 1 1 d . . . C111 C 0.3002(5) 0.6975(5) 0.4850(3) 0.038(2) Uani 1 1 d . . . C112 C 0.3687(6) 0.7090(6) 0.4801(3) 0.034(3) Uani 1 1 d . . . C113 C 0.4046(5) 0.6526(6) 0.4560(3) 0.028(3) Uani 1 1 d . . . C114 C 0.4678(5) 0.6179(6) 0.4657(3) 0.036(3) Uani 1 1 d . . . C115 C 0.4748(5) 0.5272(7) 0.4512(3) 0.035(3) Uani 1 1 d . . . C116 C 0.5061(5) 0.4640(7) 0.4700(3) 0.037(3) Uani 1 1 d . . . C117 C 0.5337(5) 0.4802(8) 0.5032(4) 0.040(3) Uani 1 1 d . . . C118 C 0.5249(5) 0.4064(7) 0.5262(4) 0.041(3) Uani 1 1 d . . . C119 C 0.5138(5) 0.4168(6) 0.5610(4) 0.040(3) Uani 1 1 d . . . C120 C 0.4619(5) 0.3627(6) 0.5795(3) 0.032(3) Uani 1 1 d . . . C121 C 0.4274(6) 0.4220(9) 0.6049(3) 0.053(4) Uani 1 1 d . . . C122 C 0.3603(6) 0.4095(6) 0.6110(3) 0.034(3) Uani 1 1 d . . . C123 C 0.3145(7) 0.4915(6) 0.6154(3) 0.036(3) Uani 1 1 d . . . C124 C 0.3464(6) 0.5793(8) 0.6121(3) 0.040(3) Uani 1 1 d . . . C125 C 0.3111(5) 0.6443(6) 0.5929(3) 0.030(3) Uani 1 1 d . . . C126 C 0.3601(6) 0.7010(7) 0.5749(3) 0.034(3) Uani 1 1 d . . . C127 C 0.3491(7) 0.7305(7) 0.5402(4) 0.050(4) Uani 1 1 d . . . C128 C 0.4009(6) 0.7296(6) 0.5139(3) 0.038(3) Uani 1 1 d . . . C129 C 0.4620(7) 0.6950(7) 0.5228(3) 0.042(3) Uani 1 1 d . . . C130 C 0.4966(5) 0.6387(6) 0.4970(3) 0.032(3) Uani 1 1 d . . . C131 C 0.5321(5) 0.5687(7) 0.5166(3) 0.037(3) Uani 1 1 d . . . C132 C 0.5181(5) 0.5847(7) 0.5544(4) 0.040(3) Uani 1 1 d . . . C133 C 0.5065(7) 0.5076(5) 0.5780(4) 0.035(3) Uani 1 1 d . . . C134 C 0.4536(7) 0.5102(6) 0.6037(4) 0.033(3) Uani 1 1 d . . . C135 C 0.4137(6) 0.5874(8) 0.6063(3) 0.048(3) Uani 1 1 d . . . C136 C 0.4283(5) 0.6614(6) 0.5837(3) 0.031(3) Uani 1 1 d . . . C137 C 0.4754(5) 0.6616(6) 0.5583(3) 0.042(3) Uani 1 1 d . . . C138 C 0.1214(5) 0.2119(7) 0.4778(3) 0.036(3) Uani 1 1 d . . . C139 C 0.1529(5) 0.3879(8) 0.3748(3) 0.066(3) Uani 1 1 d . . . C140 C 0.1487(7) 0.2875(8) 0.3652(4) 0.113(5) Uani 1 1 d . . . H39 H 0.1824 0.2733 0.3477 0.169 Uiso 1 1 calc R . . H40 H 0.1051 0.2744 0.3556 0.169 Uiso 1 1 calc R . . H41 H 0.1559 0.2519 0.3863 0.169 Uiso 1 1 calc R . . C141 C 0.0988(5) 0.4155(13) 0.4015(4) 0.148(8) Uani 1 1 d . . . H42 H 0.1030 0.4786 0.4068 0.222 Uiso 1 1 calc R . . H43 H 0.1039 0.3811 0.4231 0.222 Uiso 1 1 calc R . . H44 H 0.0553 0.4040 0.3914 0.222 Uiso 1 1 calc R . . C142 C 0.1550(6) 0.4559(13) 0.3414(3) 0.130(6) Uani 1 1 d . . . H45 H 0.1896 0.4375 0.3251 0.194 Uiso 1 1 calc R . . H46 H 0.1641 0.5159 0.3498 0.194 Uiso 1 1 calc R . . H47 H 0.1125 0.4550 0.3293 0.194 Uiso 1 1 calc R . . C143 C 0.3414(5) 0.0278(7) 0.4735(3) 0.039(3) Uani 1 1 d . . . C144 C 0.3792(6) 0.0537(7) 0.4394(3) 0.066(3) Uani 1 1 d . . . H48 H 0.3530 0.0961 0.4259 0.099 Uiso 1 1 calc R . . H49 H 0.3869 0.0007 0.4252 0.099 Uiso 1 1 calc R . . H50 H 0.4214 0.0805 0.4456 0.099 Uiso 1 1 calc R . . C145 C 0.3698(7) -0.0340(7) 0.4962(4) 0.095(5) Uani 1 1 d . . . H51 H 0.4158 -0.0184 0.5004 0.142 Uiso 1 1 calc R . . H52 H 0.3675 -0.0929 0.4855 0.142 Uiso 1 1 calc R . . H53 H 0.3459 -0.0342 0.5185 0.142 Uiso 1 1 calc R . . C146 C 0.2598(7) 0.0077(7) 0.4638(4) 0.084(5) Uani 1 1 d . . . H54 H 0.2437 0.0530 0.4476 0.126 Uiso 1 1 calc R . . H55 H 0.2339 0.0095 0.4855 0.126 Uiso 1 1 calc R . . H56 H 0.2556 -0.0507 0.4530 0.126 Uiso 1 1 calc R . . C147 C 0.4101(6) 0.4340(7) 0.3381(3) 0.061(3) Uani 1 1 d . . . C148 C 0.3458(7) 0.4147(9) 0.3196(3) 0.100(5) Uani 1 1 d . . . H57 H 0.3281 0.4696 0.3097 0.149 Uiso 1 1 calc R . . H58 H 0.3143 0.3901 0.3363 0.149 Uiso 1 1 calc R . . H59 H 0.3535 0.3720 0.3007 0.149 Uiso 1 1 calc R . . C149 C 0.4621(9) 0.4861(9) 0.3171(4) 0.094(6) Uani 1 1 d . . . H60 H 0.4422 0.5400 0.3076 0.141 Uiso 1 1 calc R . . H61 H 0.4783 0.4494 0.2977 0.141 Uiso 1 1 calc R . . H62 H 0.4987 0.5018 0.3325 0.141 Uiso 1 1 calc R . . C150 C 0.4384(7) 0.3508(9) 0.3538(4) 0.103(5) Uani 1 1 d . . . H63 H 0.4803 0.3644 0.3652 0.154 Uiso 1 1 calc R . . H64 H 0.4454 0.3070 0.3352 0.154 Uiso 1 1 calc R . . H65 H 0.4077 0.3269 0.3712 0.154 Uiso 1 1 calc R . . C151 C 0.5898(5) 0.1868(6) 0.4402(3) 0.048(3) Uani 1 1 d . . . C152 C 0.5715(5) 0.0877(6) 0.4375(4) 0.090(5) Uani 1 1 d . . . H66 H 0.5489 0.0768 0.4152 0.135 Uiso 1 1 calc R . . H67 H 0.5425 0.0717 0.4570 0.135 Uiso 1 1 calc R . . H68 H 0.6115 0.0518 0.4385 0.135 Uiso 1 1 calc R . . C153 C 0.6294(6) 0.2212(9) 0.4075(3) 0.090(4) Uani 1 1 d . . . H69 H 0.6058 0.2058 0.3860 0.135 Uiso 1 1 calc R . . H70 H 0.6730 0.1937 0.4072 0.135 Uiso 1 1 calc R . . H71 H 0.6342 0.2856 0.4090 0.135 Uiso 1 1 calc R . . C154 C 0.6255(6) 0.2034(7) 0.4752(4) 0.054(4) Uani 1 1 d . . . H72 H 0.6369 0.2662 0.4771 0.082 Uiso 1 1 calc R . . H73 H 0.6656 0.1678 0.4761 0.082 Uiso 1 1 calc R . . H74 H 0.5966 0.1869 0.4947 0.082 Uiso 1 1 calc R . . C1S C 0.4167(6) 0.7952(9) 0.3576(3) 0.202(9) Uani 1 1 d GDU . . C2S C 0.3512(6) 0.7713(9) 0.3660(3) 0.192(9) Uani 1 1 d GDU . . C3S C 0.3110(6) 0.7296(10) 0.3405(4) 0.232(10) Uani 1 1 d GDU . . C4S C 0.3363(6) 0.7119(9) 0.3066(3) 0.210(10) Uani 1 1 d GDU . . C5S C 0.4018(6) 0.7358(8) 0.2981(3) 0.191(9) Uani 1 1 d GDU . . C6S C 0.4420(6) 0.7774(9) 0.3236(4) 0.204(9) Uani 1 1 d GDU . . F1S F 0.4540(9) 0.8425(12) 0.3807(5) 0.348(11) Uani 1 1 d DU . . F2S F 0.3232(6) 0.7919(9) 0.3976(3) 0.221(6) Uani 1 1 d DU . . F3S F 0.2507(6) 0.7029(11) 0.3502(4) 0.282(8) Uani 1 1 d DU . . F4S F 0.2993(8) 0.6673(13) 0.2837(4) 0.328(10) Uani 1 1 d DU . . F5S F 0.4296(7) 0.7167(10) 0.2659(4) 0.258(8) Uani 1 1 d DU . . F6S F 0.5026(6) 0.8041(12) 0.3131(5) 0.305(9) Uani 1 1 d DU . . 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 S1 0.080(2) 0.070(2) 0.082(3) -0.0179(19) -0.023(2) -0.0226(18) N1 0.032(5) 0.061(5) 0.053(6) -0.001(5) -0.012(4) -0.020(4) O1 0.037(4) 0.045(4) 0.036(4) -0.006(3) -0.010(3) -0.004(3) O2 0.052(4) 0.050(4) 0.042(5) -0.023(3) -0.004(4) -0.001(3) O3 0.054(6) 0.066(5) 0.029(6) -0.003(4) -0.019(4) 0.024(4) O4 0.059(5) 0.079(5) 0.058(5) -0.014(4) -0.013(4) 0.004(4) O5 0.049(4) 0.026(3) 0.060(5) -0.004(3) -0.015(4) 0.000(3) O6 0.043(4) 0.045(4) 0.071(5) -0.016(4) -0.013(4) -0.011(3) O7 0.041(6) 0.100(7) 0.031(6) 0.003(4) -0.005(5) -0.022(3) O8 0.069(7) 0.080(6) 0.035(7) -0.018(4) -0.008(5) 0.007(4) O9 0.045(4) 0.047(4) 0.060(5) -0.008(3) 0.007(4) 0.001(3) O10 0.041(4) 0.036(4) 0.103(7) -0.022(4) 0.001(4) 0.001(3) C1 0.055(7) 0.043(6) 0.031(7) -0.004(5) 0.000(5) -0.004(5) C2 0.028(6) 0.040(6) 0.051(9) -0.001(6) -0.019(6) 0.003(5) C3 0.021(6) 0.034(6) 0.035(8) -0.008(6) -0.008(5) -0.003(5) C4 0.028(7) 0.044(5) 0.040(8) -0.006(6) 0.002(6) 0.000(5) C5 0.050(8) 0.030(6) 0.019(6) -0.007(5) -0.017(5) 0.016(5) C6 0.040(6) 0.052(6) 0.025(6) 0.005(5) 0.003(5) -0.004(5) C7 0.030(6) 0.036(6) 0.023(7) -0.010(5) 0.003(5) 0.009(5) C8 0.041(6) 0.009(5) 0.053(8) 0.006(5) -0.022(5) 0.001(4) C9 0.044(8) 0.012(5) 0.047(8) 0.002(5) 0.024(6) -0.004(5) C10 0.020(6) 0.017(5) 0.046(8) 0.006(5) -0.008(5) 0.001(4) C11 0.025(6) 0.032(6) 0.054(9) 0.028(6) -0.019(6) -0.013(5) C12 0.016(5) 0.047(7) 0.021(7) -0.012(5) 0.010(4) -0.010(5) C13 0.004(6) 0.053(7) 0.036(9) -0.003(6) 0.006(6) -0.008(4) C14 0.023(6) 0.047(6) 0.034(8) -0.011(6) -0.008(5) 0.014(5) C15 0.026(6) 0.046(7) 0.032(8) 0.003(6) -0.016(5) 0.010(5) C16 0.038(6) 0.041(6) 0.028(6) 0.000(5) -0.011(5) 0.013(5) C17 0.067(9) 0.039(6) 0.029(7) 0.010(5) -0.006(6) 0.025(6) C18 0.051(8) 0.016(5) 0.027(7) -0.009(5) 0.002(6) 0.002(5) C19 0.041(9) 0.045(7) 0.011(7) 0.000(4) 0.016(6) 0.001(4) C20 0.037(7) 0.020(5) 0.025(7) 0.004(5) 0.000(5) 0.008(5) C21 0.039(7) 0.032(6) 0.046(8) -0.012(6) -0.003(6) -0.003(5) C22 0.021(6) 0.045(6) 0.031(7) -0.023(5) 0.000(5) 0.007(5) C23 0.026(6) 0.030(6) 0.029(7) 0.004(5) -0.005(5) 0.015(5) C24 0.036(7) 0.017(5) 0.046(8) -0.001(5) -0.007(6) 0.016(5) C25 0.038(6) 0.025(5) 0.023(6) 0.012(4) -0.001(5) 0.001(4) C26 0.046(8) 0.021(6) 0.035(8) 0.015(5) 0.002(6) 0.012(5) C27 0.040(7) 0.050(6) 0.011(6) 0.008(5) -0.002(5) 0.007(6) C28 0.041(7) 0.040(6) 0.002(5) -0.001(4) 0.006(5) -0.006(5) C29 0.051(8) 0.054(6) 0.020(7) -0.016(6) 0.021(6) -0.011(6) C30 0.015(5) 0.076(7) 0.020(7) -0.008(6) 0.013(5) 0.004(5) C31 0.063(9) 0.033(6) 0.037(8) 0.002(6) 0.027(7) 0.010(6) C32 0.022(6) 0.030(6) 0.031(7) -0.004(5) 0.007(5) 0.010(5) C33 0.061(8) 0.012(5) 0.024(7) -0.011(5) -0.004(6) 0.009(5) C34 0.052(7) 0.027(5) 0.057(8) 0.013(5) -0.014(6) 0.016(5) C35 0.041(8) 0.028(6) 0.073(10) 0.001(6) -0.008(7) 0.004(5) C36 0.043(7) 0.036(7) 0.051(9) 0.023(6) 0.006(6) 0.006(5) C37 0.050(8) 0.024(6) 0.053(8) 0.014(5) 0.012(6) 0.000(5) C38 0.032(7) 0.053(6) 0.034(7) 0.011(6) 0.026(6) 0.009(6) C39 0.031(6) 0.024(6) 0.046(8) -0.007(5) 0.013(5) 0.009(5) C40 0.023(6) 0.028(5) 0.045(9) -0.002(6) -0.008(6) 0.010(5) C41 0.022(6) 0.024(5) 0.041(8) -0.005(5) 0.000(5) 0.006(4) C42 0.031(7) 0.041(7) 0.015(6) 0.008(5) -0.015(5) 0.008(5) C43 0.066(9) 0.032(6) 0.067(9) 0.019(6) -0.056(7) -0.007(6) C44 0.031(6) 0.011(5) 0.018(6) -0.008(4) -0.008(5) 0.000(4) C45 0.063(9) 0.045(7) 0.013(7) 0.003(5) -0.012(6) -0.005(6) C46 0.022(7) 0.060(8) 0.024(8) -0.006(5) 0.004(6) -0.006(5) C47 0.044(7) 0.056(8) 0.015(6) -0.011(6) 0.005(5) 0.000(6) C48 0.083(10) 0.048(7) 0.010(6) -0.018(5) -0.007(7) 0.025(7) C49 0.057(9) 0.009(5) 0.064(10) -0.018(6) -0.012(7) -0.002(5) C50 0.048(7) 0.004(5) 0.056(9) -0.012(5) 0.004(7) -0.006(4) C51 0.071(10) 0.024(6) 0.044(9) -0.004(5) -0.016(7) -0.013(6) C52 0.028(7) 0.034(6) 0.053(9) -0.013(6) -0.002(6) -0.022(5) C53 0.036(7) 0.041(7) 0.055(9) 0.015(6) 0.000(6) -0.022(5) C54 0.005(5) 0.057(8) 0.060(10) 0.017(7) 0.003(5) -0.005(5) C55 0.034(7) 0.031(6) 0.027(7) -0.006(5) -0.005(5) -0.006(5) C56 0.022(7) 0.047(8) 0.026(8) -0.008(5) -0.010(6) -0.013(4) C57 0.049(9) 0.028(6) 0.036(9) -0.009(4) -0.018(7) -0.008(4) C58 0.060(8) 0.007(5) 0.012(6) 0.000(4) -0.008(5) -0.003(5) C59 0.032(7) 0.060(7) 0.069(9) -0.048(7) 0.004(7) -0.014(6) C60 0.057(8) 0.029(6) 0.049(8) -0.014(5) 0.001(6) -0.024(5) C61 0.045(8) 0.053(8) 0.056(10) -0.001(7) 0.000(7) -0.001(6) C62 0.035(7) 0.118(11) 0.063(9) -0.025(8) 0.001(6) 0.019(7) C63 0.087(11) 0.161(15) 0.090(12) -0.070(10) -0.010(8) -0.004(9) C64 0.094(10) 0.100(9) 0.071(10) 0.042(8) -0.053(8) -0.017(8) C65 0.064(9) 0.136(11) 0.086(11) 0.005(8) 0.020(8) 0.015(8) C66 0.132(13) 0.023(6) 0.043(9) -0.004(6) 0.011(8) -0.001(7) C67 0.080(9) 0.102(9) 0.051(9) -0.008(7) 0.022(7) -0.024(7) C68 0.171(13) 0.013(6) 0.093(11) -0.005(6) -0.037(10) 0.041(7) C69 0.043(8) 0.079(9) 0.077(11) -0.036(6) 0.017(7) -0.049(6) C70 0.090(9) 0.085(8) 0.026(7) -0.008(6) 0.011(6) 0.000(7) C71 0.084(10) 0.133(11) 0.073(10) -0.031(8) 0.028(8) -0.048(8) C72 0.128(12) 0.075(9) 0.082(11) -0.003(8) 0.015(9) 0.019(8) C73 0.047(9) 0.148(11) 0.022(8) -0.017(7) 0.012(6) -0.031(8) C74 0.022(6) 0.044(6) 0.095(11) -0.046(6) -0.028(6) 0.026(5) C75 0.047(9) 0.076(9) 0.155(18) 0.039(10) -0.003(10) 0.016(7) C76 0.063(8) 0.060(8) 0.179(16) -0.033(9) 0.013(9) -0.003(6) C77 0.124(12) 0.129(12) 0.106(13) 0.006(10) 0.086(11) 0.037(9) S2 0.089(3) 0.078(2) 0.108(3) -0.026(2) -0.015(2) -0.031(2) N2 0.051(6) 0.047(5) 0.063(6) -0.002(5) -0.004(5) -0.027(4) O11 0.041(4) 0.045(4) 0.058(5) -0.005(4) 0.010(4) -0.005(3) O12 0.053(5) 0.055(4) 0.049(5) -0.015(4) -0.009(4) 0.004(3) O13 0.078(7) 0.045(5) 0.069(7) -0.006(4) -0.029(6) -0.010(4) O14 0.053(5) 0.084(6) 0.056(5) -0.017(4) -0.015(4) 0.004(4) O15 0.054(4) 0.019(3) 0.073(5) 0.001(3) -0.018(4) 0.000(3) O16 0.060(5) 0.040(4) 0.072(6) -0.010(4) 0.000(4) -0.007(3) O17 0.055(6) 0.056(5) 0.023(6) -0.006(3) -0.004(5) -0.012(3) O18 0.044(6) 0.078(6) 0.047(7) -0.002(4) 0.011(5) 0.015(3) O19 0.049(4) 0.040(4) 0.058(5) -0.004(3) -0.002(4) 0.012(3) O20 0.047(4) 0.040(4) 0.074(5) -0.029(4) -0.002(4) -0.003(3) C78 0.025(5) 0.035(5) 0.054(8) -0.009(5) 0.006(5) -0.009(4) C79 0.022(6) 0.028(6) 0.047(8) -0.006(6) -0.001(5) 0.000(4) C80 0.031(7) 0.067(7) 0.035(9) -0.005(7) -0.010(6) 0.012(6) C81 0.038(8) 0.056(7) 0.030(8) 0.019(6) -0.019(6) -0.001(6) C82 0.050(7) 0.035(6) 0.021(6) 0.004(5) 0.004(5) -0.005(5) C83 0.033(6) 0.038(6) 0.065(8) -0.021(5) -0.008(6) -0.012(5) C84 0.055(8) 0.013(5) 0.044(8) -0.008(5) -0.029(6) 0.008(5) C85 0.041(6) 0.044(6) 0.029(7) -0.010(5) 0.008(5) 0.015(5) C86 0.055(9) 0.020(5) 0.043(8) 0.009(5) 0.008(6) -0.003(5) C87 0.049(8) 0.048(7) 0.039(8) 0.001(6) -0.003(6) -0.025(6) C88 0.038(7) 0.028(6) 0.034(8) -0.020(5) 0.009(6) -0.013(5) C89 0.027(6) 0.044(7) 0.057(9) 0.008(7) -0.009(6) -0.019(6) C90 0.043(8) 0.053(7) 0.026(9) -0.012(6) 0.009(7) 0.013(6) C91 0.021(6) 0.023(5) 0.047(8) 0.004(6) 0.005(5) 0.010(4) C92 0.020(6) 0.030(6) 0.042(8) 0.014(6) -0.001(5) -0.005(5) C93 0.051(7) 0.041(6) 0.040(7) 0.017(5) -0.006(5) 0.027(5) C94 0.025(6) 0.025(5) 0.033(7) 0.004(5) -0.002(5) 0.010(4) C95 0.041(8) 0.052(7) 0.022(7) 0.015(6) 0.003(6) 0.005(6) C96 0.031(8) 0.034(6) 0.023(8) 0.017(4) 0.007(6) -0.001(4) C97 0.036(7) 0.043(6) 0.024(7) -0.026(5) 0.000(5) 0.002(5) C98 0.034(6) 0.020(5) 0.016(6) -0.007(4) 0.005(5) 0.013(5) C99 0.022(6) 0.040(6) 0.032(7) -0.003(5) 0.009(5) 0.001(4) C100 0.016(6) 0.050(7) 0.053(9) -0.030(6) -0.003(6) 0.008(5) C101 0.048(8) 0.034(6) 0.015(7) -0.003(5) 0.000(6) 0.010(5) C102 0.057(8) 0.023(5) 0.066(10) 0.013(6) -0.023(7) 0.018(5) C103 0.048(8) 0.027(6) 0.034(8) 0.003(5) -0.006(6) -0.018(5) C104 0.049(8) 0.012(5) 0.042(8) 0.009(5) 0.003(6) -0.014(5) C105 0.029(7) 0.032(6) 0.068(10) 0.015(6) 0.017(6) -0.011(5) C106 0.045(8) 0.037(6) 0.051(8) 0.019(6) 0.027(6) 0.005(6) C107 0.051(7) 0.038(6) 0.042(8) -0.006(6) 0.021(6) 0.002(6) C108 0.028(6) 0.022(5) 0.037(8) -0.016(5) -0.007(5) 0.015(5) C109 0.039(8) 0.034(7) 0.096(12) -0.026(7) 0.003(7) 0.026(6) C110 0.050(8) 0.018(5) 0.038(8) -0.002(5) -0.003(6) 0.015(5) C111 0.044(7) 0.019(5) 0.051(8) -0.008(5) 0.011(5) -0.001(4) C112 0.048(8) 0.011(5) 0.045(8) 0.014(5) 0.010(6) -0.003(5) C113 0.039(7) 0.020(5) 0.026(7) 0.011(5) 0.006(5) -0.006(5) C114 0.044(7) 0.027(6) 0.037(7) 0.004(5) 0.023(6) -0.005(5) C115 0.031(6) 0.036(6) 0.038(7) -0.011(6) 0.005(5) -0.010(5) C116 0.025(6) 0.042(7) 0.044(8) -0.004(5) 0.019(5) 0.001(5) C117 0.019(6) 0.064(8) 0.038(9) -0.025(7) 0.007(6) -0.013(6) C118 0.023(6) 0.042(7) 0.056(9) -0.001(7) -0.006(6) 0.007(5) C119 0.019(6) 0.027(6) 0.074(10) -0.001(6) -0.006(6) 0.002(5) C120 0.044(7) 0.028(5) 0.024(6) -0.003(5) -0.002(5) 0.014(5) C121 0.054(9) 0.077(10) 0.027(8) 0.014(7) -0.007(6) 0.018(7) C122 0.059(8) 0.021(5) 0.023(7) 0.011(5) 0.003(6) 0.002(5) C123 0.056(9) 0.034(7) 0.019(8) 0.001(4) 0.003(7) -0.007(5) C124 0.052(8) 0.042(7) 0.027(7) -0.020(6) 0.003(6) 0.006(6) C125 0.026(6) 0.018(5) 0.045(8) -0.014(5) 0.005(5) 0.000(5) C126 0.041(7) 0.032(6) 0.030(8) -0.020(5) 0.007(5) 0.008(5) C127 0.069(10) 0.021(6) 0.059(10) -0.009(6) 0.000(8) 0.013(6) C128 0.042(8) 0.015(5) 0.058(9) -0.002(5) 0.021(7) -0.006(5) C129 0.067(9) 0.022(6) 0.037(8) 0.009(5) -0.007(7) -0.018(6) C130 0.027(6) 0.021(5) 0.046(8) -0.004(5) 0.008(6) -0.009(4) C131 0.023(6) 0.036(7) 0.052(9) 0.002(6) 0.000(5) -0.012(5) C132 0.013(6) 0.034(6) 0.072(10) -0.004(6) -0.002(6) -0.007(5) C133 0.042(9) 0.024(6) 0.039(9) -0.012(4) -0.012(7) 0.000(4) C134 0.040(8) 0.040(7) 0.020(8) 0.002(5) -0.014(6) 0.000(5) C135 0.041(8) 0.059(8) 0.046(8) -0.034(7) -0.008(6) 0.009(6) C136 0.057(8) 0.029(6) 0.007(5) 0.004(5) -0.018(5) -0.009(5) C137 0.035(6) 0.029(6) 0.062(9) -0.009(6) -0.020(6) 0.000(5) C138 0.037(7) 0.043(6) 0.030(7) -0.006(5) -0.003(5) -0.013(5) C139 0.041(7) 0.110(10) 0.048(8) -0.009(7) -0.022(6) 0.000(6) C140 0.119(12) 0.100(11) 0.120(14) -0.039(9) -0.034(10) -0.028(9) C141 0.044(8) 0.32(2) 0.084(12) -0.066(13) 0.001(8) 0.052(11) C142 0.077(10) 0.290(19) 0.022(8) -0.010(11) -0.015(7) 0.064(12) C143 0.052(7) 0.021(5) 0.044(8) -0.025(6) 0.007(6) -0.013(5) C144 0.083(9) 0.061(8) 0.054(9) -0.018(6) 0.005(7) -0.005(6) C145 0.175(15) 0.032(7) 0.077(11) 0.004(7) -0.016(10) -0.025(8) C146 0.059(9) 0.112(11) 0.080(11) -0.046(8) 0.030(8) -0.032(7) C147 0.072(8) 0.061(7) 0.049(8) -0.012(6) 0.012(7) 0.001(6) C148 0.124(12) 0.122(11) 0.053(9) 0.001(8) -0.028(9) -0.049(9) C149 0.097(14) 0.152(13) 0.033(10) 0.000(8) 0.021(9) -0.035(9) C150 0.093(10) 0.133(13) 0.082(11) -0.045(9) 0.014(8) 0.021(9) C151 0.048(7) 0.040(6) 0.054(8) -0.007(5) 0.002(6) 0.023(5) C152 0.060(8) 0.049(7) 0.160(14) -0.056(8) 0.014(8) 0.014(6) C153 0.093(10) 0.115(11) 0.063(10) -0.006(8) 0.029(8) 0.041(8) C154 0.072(9) 0.031(6) 0.061(9) 0.007(6) -0.031(7) -0.002(6) C1S 0.162(18) 0.31(2) 0.136(18) -0.042(18) -0.003(16) 0.032(18) C2S 0.22(2) 0.243(19) 0.112(17) -0.012(15) 0.002(17) 0.099(18) C3S 0.19(2) 0.34(2) 0.16(2) 0.04(2) -0.011(19) 0.05(2) C4S 0.172(19) 0.33(2) 0.133(19) 0.00(2) -0.015(17) 0.059(19) C5S 0.24(2) 0.210(18) 0.120(17) 0.046(14) 0.010(16) 0.155(17) C6S 0.169(18) 0.30(2) 0.143(19) 0.047(18) 0.029(16) 0.065(18) F1S 0.41(2) 0.38(2) 0.250(19) -0.089(16) -0.165(18) 0.167(19) F2S 0.257(15) 0.261(14) 0.147(12) 0.025(11) 0.008(11) 0.116(12) F3S 0.155(12) 0.40(2) 0.289(19) 0.098(17) 0.024(12) 0.031(14) F4S 0.35(2) 0.43(2) 0.207(17) -0.053(16) -0.117(15) 0.102(18) F5S 0.306(19) 0.286(17) 0.180(15) 0.005(12) 0.059(13) 0.150(14) F6S 0.153(12) 0.44(2) 0.32(2) 0.094(18) 0.049(13) 0.076(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 S1 C61 1.604(14) . ? N1 C61 1.137(13) . ? N1 C1 1.464(11) . ? O1 C1 1.379(10) . ? O1 C6 1.426(10) . ? O2 C6 1.424(11) . ? O2 H1 0.8200 . ? O3 C4 1.396(14) . ? O3 O4 1.519(9) . ? O4 C62 1.460(12) . ? O5 C8 1.417(9) . ? O5 O6 1.484(7) . ? O6 C66 1.456(12) . ? O7 O8 1.468(13) . ? O7 C19 1.551(15) . ? O8 C70 1.494(14) . ? O9 C22 1.457(11) . ? O9 O10 1.468(7) . ? O10 C74 1.436(10) . ? C1 C10 1.509(13) . ? C1 C2 1.552(13) . ? C2 C3 1.382(14) . ? C2 C12 1.480(14) . ? C3 C15 1.437(13) . ? C3 C4 1.592(16) . ? C4 C5 1.530(13) . ? C4 C17 1.554(14) . ? C5 C20 1.326(13) . ? C5 C6 1.531(13) . ? C6 C7 1.550(13) . ? C7 C21 1.321(13) . ? C7 C8 1.550(15) . ? C8 C24 1.557(13) . ? C8 C9 1.559(15) . ? C9 C10 1.381(14) . ? C9 C26 1.408(15) . ? C10 C11 1.363(14) . ? C11 C28 1.475(14) . ? C11 C12 1.500(14) . ? C12 C13 1.319(13) . ? C13 C14 1.378(14) . ? C13 C30 1.435(16) . ? C14 C15 1.386(15) . ? C14 C32 1.513(14) . ? C15 C16 1.473(14) . ? C16 C34 1.388(12) . ? C16 C17 1.433(13) . ? C17 C18 1.372(14) . ? C18 C36 1.434(15) . ? C18 C19 1.528(13) . ? C19 C20 1.473(13) . ? C19 C38 1.480(17) . ? C20 C21 1.462(14) . ? C21 C22 1.469(14) . ? C22 C39 1.511(12) . ? C22 C23 1.534(14) . ? C23 C24 1.317(14) . ? C23 C41 1.451(13) . ? C24 C25 1.511(14) . ? C25 C26 1.390(13) . ? C25 C43 1.417(12) . ? C26 C27 1.371(14) . ? C27 C28 1.411(14) . ? C27 C45 1.477(15) . ? C28 C29 1.470(14) . ? C29 C30 1.319(14) . ? C29 C46 1.496(16) . ? C30 C31 1.519(15) . ? C31 C48 1.294(16) . ? C31 C32 1.524(16) . ? C32 C33 1.332(14) . ? C33 C34 1.427(14) . ? C33 C50 1.480(15) . ? C34 C35 1.514(14) . ? C35 C36 1.310(16) . ? C35 C51 1.495(17) . ? C36 C37 1.481(14) . ? C37 C53 1.429(16) . ? C37 C38 1.453(15) . ? C38 C39 1.363(14) . ? C39 C40 1.468(15) . ? C40 C54 1.390(14) . ? C40 C41 1.459(14) . ? C41 C42 1.396(13) . ? C42 C56 1.410(13) . ? C42 C43 1.433(14) . ? C43 C44 1.437(15) . ? C44 C45 1.398(14) . ? C44 C57 1.451(12) . ? C45 C46 1.363(14) . ? C46 C47 1.345(14) . ? C47 C58 1.491(14) . ? C47 C48 1.510(15) . ? C48 C49 1.419(17) . ? C49 C50 1.357(16) . ? C49 C59 1.421(15) . ? C50 C51 1.443(16) . ? C51 C52 1.419(15) . ? C52 C53 1.384(15) . ? C52 C60 1.508(16) . ? C53 C54 1.430(15) . ? C54 C55 1.456(15) . ? C55 C56 1.315(13) . ? C55 C60 1.452(14) . ? C56 C57 1.451(19) . ? C57 C58 1.416(14) . ? C58 C59 1.493(15) . ? C59 C60 1.357(14) . ? C62 C65 1.484(14) . ? C62 C64 1.494(15) . ? C62 C63 1.499(15) . ? C63 H2 0.9600 . ? C63 H3 0.9600 . ? C63 H4 0.9600 . ? C64 H5 0.9600 . ? C64 H6 0.9600 . ? C64 H7 0.9600 . ? C65 H8 0.9600 . ? C65 H9 0.9600 . ? C65 H10 0.9600 . ? C66 C69 1.402(19) . ? C66 C67 1.500(15) . ? C66 C68 1.549(17) . ? C67 H11 0.9600 . ? C67 H12 0.9600 . ? C67 H13 0.9600 . ? C68 H14 0.9600 . ? C68 H15 0.9600 . ? C68 H16 0.9600 . ? C69 H17 0.9600 . ? C69 H18 0.9600 . ? C69 H19 0.9600 . ? C70 C72 1.491(15) . ? C70 C73 1.551(17) . ? C70 C71 1.561(15) . ? C71 H20 0.9600 . ? C71 H21 0.9600 . ? C71 H22 0.9600 . ? C72 H23 0.9600 . ? C72 H24 0.9600 . ? C72 H25 0.9600 . ? C73 H26 0.9600 . ? C73 H27 0.9600 . ? C73 H28 0.9600 . ? C74 C76 1.406(13) . ? C74 C75 1.473(18) . ? C74 C77 1.556(16) . ? C75 H29 0.9600 . ? C75 H30 0.9600 . ? C75 H31 0.9600 . ? C76 H32 0.9600 . ? C76 H33 0.9600 . ? C76 H34 0.9600 . ? C77 H35 0.9600 . ? C77 H36 0.9600 . ? C77 H37 0.9600 . ? S2 C138 1.509(11) . ? N2 C138 1.228(12) . ? N2 C78 1.478(10) . ? O11 C83 1.379(10) . ? O11 C78 1.383(10) . ? O12 C83 1.454(11) . ? O12 H38 0.8200 . ? O13 C81 1.474(14) . ? O13 O14 1.480(9) . ? O14 C139 1.437(11) . ? O15 C85 1.466(10) . ? O15 O16 1.491(8) . ? O16 C143 1.459(11) . ? O17 C96 1.332(14) . ? O17 O18 1.396(13) . ? O18 C147 1.503(14) . ? O19 C99 1.476(11) . ? O19 O20 1.480(8) . ? O20 C151 1.421(11) . ? C78 C79 1.536(12) . ? C78 C87 1.549(15) . ? C79 C80 1.371(15) . ? C79 C89 1.394(16) . ? C80 C92 1.461(14) . ? C80 C81 1.536(18) . ? C81 C82 1.481(14) . ? C81 C94 1.506(13) . ? C82 C97 1.375(13) . ? C82 C83 1.561(13) . ? C83 C84 1.511(14) . ? C84 C98 1.370(14) . ? C84 C85 1.457(15) . ? C85 C101 1.533(14) . ? C85 C86 1.553(15) . ? C86 C87 1.330(16) . ? C86 C103 1.513(15) . ? C87 C88 1.486(15) . ? C88 C105 1.252(15) . ? C88 C89 1.381(15) . ? C89 C90 1.427(14) . ? C90 C107 1.472(16) . ? C90 C91 1.477(15) . ? C91 C92 1.365(14) . ? C91 C109 1.423(15) . ? C92 C93 1.434(13) . ? C93 C94 1.431(13) . ? C93 C111 1.439(12) . ? C94 C95 1.346(13) . ? C95 C113 1.465(14) . ? C95 C96 1.545(15) . ? C96 C97 1.496(14) . ? C96 C115 1.590(17) . ? C97 C98 1.523(14) . ? C98 C99 1.473(13) . ? C99 C100 1.476(15) . ? C99 C116 1.540(13) . ? C100 C101 1.396(15) . ? C100 C118 1.431(15) . ? C101 C102 1.335(15) . ? C102 C120 1.376(13) . ? C102 C103 1.508(15) . ? C103 C104 1.415(15) . ? C104 C122 1.428(14) . ? C104 C105 1.520(15) . ? C105 C106 1.457(15) . ? C106 C107 1.421(14) . ? C106 C123 1.434(16) . ? C107 C108 1.398(13) . ? C108 C109 1.392(17) . ? C108 C125 1.435(14) . ? C109 C110 1.474(15) . ? C110 C127 1.398(16) . ? C110 C111 1.478(14) . ? C111 C112 1.389(13) . ? C112 C113 1.423(14) . ? C112 C128 1.450(16) . ? C113 C114 1.409(14) . ? C114 C130 1.339(14) . ? C114 C115 1.456(14) . ? C115 C116 1.328(14) . ? C116 C117 1.379(16) . ? C117 C118 1.402(16) . ? C117 C131 1.404(14) . ? C118 C119 1.328(16) . ? C119 C120 1.481(14) . ? C119 C133 1.495(14) . ? C120 C121 1.465(15) . ? C121 C122 1.370(15) . ? C121 C134 1.408(15) . ? C122 C123 1.529(14) . ? C123 C124 1.453(14) . ? C124 C135 1.364(15) . ? C124 C125 1.391(14) . ? C125 C126 1.453(14) . ? C126 C127 1.386(16) . ? C126 C136 1.516(14) . ? C127 C128 1.426(16) . ? C128 C129 1.361(15) . ? C129 C137 1.441(15) . ? C129 C130 1.450(15) . ? C130 C131 1.453(14) . ? C131 C132 1.460(15) . ? C132 C137 1.430(13) . ? C132 C133 1.462(15) . ? C133 C134 1.428(19) . ? C134 C135 1.397(14) . ? C135 C136 1.416(15) . ? C136 C137 1.335(14) . ? C139 C141 1.527(14) . ? C139 C140 1.532(14) . ? C139 C142 1.604(17) . ? C140 H39 0.9600 . ? C140 H40 0.9600 . ? C140 H41 0.9600 . ? C141 H42 0.9600 . ? C141 H43 0.9600 . ? C141 H44 0.9600 . ? C142 H45 0.9600 . ? C142 H46 0.9600 . ? C142 H47 0.9600 . ? C143 C145 1.369(16) . ? C143 C144 1.530(14) . ? C143 C146 1.694(18) . ? C144 H48 0.9600 . ? C144 H49 0.9600 . ? C144 H50 0.9600 . ? C145 H51 0.9600 . ? C145 H52 0.9600 . ? C145 H53 0.9600 . ? C146 H54 0.9600 . ? C146 H55 0.9600 . ? C146 H56 0.9600 . ? C147 C150 1.477(15) . ? C147 C148 1.485(14) . ? C147 C149 1.512(17) . ? C148 H57 0.9600 . ? C148 H58 0.9600 . ? C148 H59 0.9600 . ? C149 H60 0.9600 . ? C149 H61 0.9600 . ? C149 H62 0.9600 . ? C150 H63 0.9600 . ? C150 H64 0.9600 . ? C150 H65 0.9600 . ? C151 C154 1.509(15) . ? C151 C152 1.518(13) . ? C151 C153 1.540(15) . ? C152 H66 0.9600 . ? C152 H67 0.9600 . ? C152 H68 0.9600 . ? C153 H69 0.9600 . ? C153 H70 0.9600 . ? C153 H71 0.9600 . ? C154 H72 0.9600 . ? C154 H73 0.9600 . ? C154 H74 0.9600 . ? C1S F1S 1.338(11) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C2S F2S 1.340(10) . ? C2S C3S 1.3900 . ? C3S F3S 1.316(10) . ? C3S C4S 1.3900 . ? C4S F4S 1.307(11) . ? C4S C5S 1.3900 . ? C5S F5S 1.357(10) . ? C5S C6S 1.3900 . ? C6S F6S 1.331(10) . ? 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 C61 N1 C1 135.1(11) . . ? C1 O1 C6 118.4(7) . . ? C6 O2 H1 109.5 . . ? C4 O3 O4 103.2(7) . . ? C62 O4 O3 108.4(7) . . ? C8 O5 O6 104.5(5) . . ? C66 O6 O5 109.2(8) . . ? O8 O7 C19 105.2(9) . . ? O7 O8 C70 102.3(9) . . ? C22 O9 O10 106.8(6) . . ? C74 O10 O9 107.9(6) . . ? O1 C1 N1 103.5(7) . . ? O1 C1 C10 119.8(8) . . ? N1 C1 C10 109.6(8) . . ? O1 C1 C2 116.7(8) . . ? N1 C1 C2 106.7(8) . . ? C10 C1 C2 100.1(8) . . ? C3 C2 C12 117.8(9) . . ? C3 C2 C1 134.8(11) . . ? C12 C2 C1 104.3(9) . . ? C2 C3 C15 117.3(11) . . ? C2 C3 C4 125.8(9) . . ? C15 C3 C4 110.8(10) . . ? O3 C4 C5 115.7(9) . . ? O3 C4 C17 106.3(9) . . ? C5 C4 C17 107.9(9) . . ? O3 C4 C3 115.2(9) . . ? C5 C4 C3 111.6(10) . . ? C17 C4 C3 98.2(9) . . ? C20 C5 C4 124.9(9) . . ? C20 C5 C6 104.7(8) . . ? C4 C5 C6 130.0(10) . . ? O2 C6 O1 101.3(7) . . ? O2 C6 C5 106.0(7) . . ? O1 C6 C5 119.1(8) . . ? O2 C6 C7 106.4(7) . . ? O1 C6 C7 121.6(8) . . ? C5 C6 C7 101.1(8) . . ? C21 C7 C8 124.8(10) . . ? C21 C7 C6 104.3(9) . . ? C8 C7 C6 127.7(9) . . ? O5 C8 C7 116.3(8) . . ? O5 C8 C24 107.4(7) . . ? C7 C8 C24 105.5(8) . . ? O5 C8 C9 111.4(7) . . ? C7 C8 C9 112.9(8) . . ? C24 C8 C9 101.8(8) . . ? C10 C9 C26 118.6(10) . . ? C10 C9 C8 128.5(11) . . ? C26 C9 C8 108.0(9) . . ? C11 C10 C9 118.9(10) . . ? C11 C10 C1 105.0(8) . . ? C9 C10 C1 133.5(11) . . ? C10 C11 C28 123.7(10) . . ? C10 C11 C12 112.0(9) . . ? C28 C11 C12 115.0(9) . . ? C13 C12 C2 122.3(10) . . ? C13 C12 C11 122.3(10) . . ? C2 C12 C11 102.8(9) . . ? C12 C13 C14 120.7(12) . . ? C12 C13 C30 120.1(11) . . ? C14 C13 C30 111.1(10) . . ? C13 C14 C15 119.2(10) . . ? C13 C14 C32 108.9(10) . . ? C15 C14 C32 118.2(10) . . ? C14 C15 C3 122.4(10) . . ? C14 C15 C16 120.9(10) . . ? C3 C15 C16 108.3(10) . . ? C34 C16 C17 122.2(10) . . ? C34 C16 C15 118.6(9) . . ? C17 C16 C15 108.5(9) . . ? C18 C17 C16 119.9(10) . . ? C18 C17 C4 123.3(9) . . ? C16 C17 C4 111.8(10) . . ? C17 C18 C36 117.6(10) . . ? C17 C18 C19 121.9(9) . . ? C36 C18 C19 108.5(10) . . ? C20 C19 C38 113.6(10) . . ? C20 C19 C18 111.8(10) . . ? C38 C19 C18 104.2(8) . . ? C20 C19 O7 111.0(8) . . ? C38 C19 O7 105.2(9) . . ? C18 C19 O7 110.7(9) . . ? C5 C20 C21 109.5(9) . . ? C5 C20 C19 124.7(9) . . ? C21 C20 C19 121.2(10) . . ? C7 C21 C20 110.9(10) . . ? C7 C21 C22 125.4(11) . . ? C20 C21 C22 121.1(9) . . ? O9 C22 C21 113.7(8) . . ? O9 C22 C39 103.7(7) . . ? C21 C22 C39 112.3(8) . . ? O9 C22 C23 115.5(8) . . ? C21 C22 C23 109.1(9) . . ? C39 C22 C23 102.0(8) . . ? C24 C23 C41 120.4(10) . . ? C24 C23 C22 122.4(10) . . ? C41 C23 C22 108.3(8) . . ? C23 C24 C25 121.0(9) . . ? C23 C24 C8 127.0(11) . . ? C25 C24 C8 105.5(9) . . ? C26 C25 C43 123.8(10) . . ? C26 C25 C24 108.7(9) . . ? C43 C25 C24 117.5(10) . . ? C27 C26 C25 117.8(11) . . ? C27 C26 C9 123.7(10) . . ? C25 C26 C9 112.6(10) . . ? C26 C27 C28 119.4(10) . . ? C26 C27 C45 121.9(11) . . ? C28 C27 C45 102.9(9) . . ? C27 C28 C29 114.2(9) . . ? C27 C28 C11 115.0(9) . . ? C29 C28 C11 119.1(9) . . ? C30 C29 C28 119.7(11) . . ? C30 C29 C46 125.8(11) . . ? C28 C29 C46 101.2(9) . . ? C29 C30 C13 123.4(11) . . ? C29 C30 C31 113.2(11) . . ? C13 C30 C31 109.4(10) . . ? C48 C31 C30 126.2(11) . . ? C48 C31 C32 117.8(11) . . ? C30 C31 C32 103.3(10) . . ? C33 C32 C14 118.8(10) . . ? C33 C32 C31 120.6(10) . . ? C14 C32 C31 107.1(9) . . ? C32 C33 C34 123.4(10) . . ? C32 C33 C50 117.7(10) . . ? C34 C33 C50 107.5(10) . . ? C16 C34 C33 120.1(9) . . ? C16 C34 C35 116.7(9) . . ? C33 C34 C35 111.7(10) . . ? C36 C35 C51 125.9(11) . . ? C36 C35 C34 117.8(11) . . ? C51 C35 C34 101.8(11) . . ? C35 C36 C18 125.4(11) . . ? C35 C36 C37 117.5(12) . . ? C18 C36 C37 109.2(10) . . ? C53 C37 C38 122.0(10) . . ? C53 C37 C36 119.9(11) . . ? C38 C37 C36 106.8(10) . . ? C39 C38 C37 119.0(12) . . ? C39 C38 C19 122.9(11) . . ? C37 C38 C19 110.4(9) . . ? C38 C39 C40 119.5(9) . . ? C38 C39 C22 122.7(11) . . ? C40 C39 C22 111.5(9) . . ? C54 C40 C41 121.7(12) . . ? C54 C40 C39 121.7(10) . . ? C41 C40 C39 105.5(9) . . ? C42 C41 C23 121.1(9) . . ? C42 C41 C40 115.9(9) . . ? C23 C41 C40 110.7(10) . . ? C41 C42 C56 120.4(10) . . ? C41 C42 C43 119.4(10) . . ? C56 C42 C43 109.0(10) . . ? C25 C43 C42 120.2(11) . . ? C25 C43 C44 117.1(10) . . ? C42 C43 C44 110.3(8) . . ? C45 C44 C43 121.3(9) . . ? C45 C44 C57 121.5(9) . . ? C43 C44 C57 103.8(10) . . ? C46 C45 C44 121.0(10) . . ? C46 C45 C27 111.3(11) . . ? C44 C45 C27 117.2(10) . . ? C47 C46 C45 123.2(12) . . ? C47 C46 C29 115.9(11) . . ? C45 C46 C29 110.3(10) . . ? C46 C47 C58 117.2(10) . . ? C46 C47 C48 122.4(11) . . ? C58 C47 C48 106.5(10) . . ? C31 C48 C49 123.8(11) . . ? C31 C48 C47 116.0(12) . . ? C49 C48 C47 108.7(12) . . ? C50 C49 C48 118.8(11) . . ? C50 C49 C59 123.4(13) . . ? C48 C49 C59 109.3(11) . . ? C49 C50 C51 117.6(11) . . ? C49 C50 C33 120.9(11) . . ? C51 C50 C33 107.2(11) . . ? C52 C51 C50 122.0(11) . . ? C52 C51 C35 113.4(11) . . ? C50 C51 C35 111.8(11) . . ? C53 C52 C51 124.2(11) . . ? C53 C52 C60 106.4(10) . . ? C51 C52 C60 116.8(11) . . ? C52 C53 C37 118.9(11) . . ? C52 C53 C54 109.7(12) . . ? C37 C53 C54 118.1(10) . . ? C40 C54 C53 119.7(12) . . ? C40 C54 C55 119.5(10) . . ? C53 C54 C55 110.5(10) . . ? C56 C55 C60 123.8(11) . . ? C56 C55 C54 117.5(10) . . ? C60 C55 C54 104.3(10) . . ? C55 C56 C42 125.0(13) . . ? C55 C56 C57 117.5(10) . . ? C42 C56 C57 105.8(9) . . ? C58 C57 C56 120.7(10) . . ? C58 C57 C44 114.9(11) . . ? C56 C57 C44 111.0(9) . . ? C57 C58 C47 122.2(9) . . ? C57 C58 C59 119.7(10) . . ? C47 C58 C59 105.4(9) . . ? C60 C59 C49 121.0(13) . . ? C60 C59 C58 116.3(10) . . ? C49 C59 C58 110.1(10) . . ? C59 C60 C55 121.7(11) . . ? C59 C60 C52 119.1(11) . . ? C55 C60 C52 109.0(9) . . ? N1 C61 S1 171.4(12) . . ? O4 C62 C65 111.1(10) . . ? O4 C62 C64 109.5(9) . . ? C65 C62 C64 111.9(11) . . ? O4 C62 C63 100.8(9) . . ? C65 C62 C63 110.7(11) . . ? C64 C62 C63 112.3(12) . . ? C62 C63 H2 109.5 . . ? C62 C63 H3 109.5 . . ? H2 C63 H3 109.5 . . ? C62 C63 H4 109.5 . . ? H2 C63 H4 109.5 . . ? H3 C63 H4 109.5 . . ? C62 C64 H5 109.5 . . ? C62 C64 H6 109.5 . . ? H5 C64 H6 109.5 . . ? C62 C64 H7 109.5 . . ? H5 C64 H7 109.5 . . ? H6 C64 H7 109.5 . . ? C62 C65 H8 109.5 . . ? C62 C65 H9 109.5 . . ? H8 C65 H9 109.5 . . ? C62 C65 H10 109.5 . . ? H8 C65 H10 109.5 . . ? H9 C65 H10 109.5 . . ? C69 C66 O6 105.1(11) . . ? C69 C66 C67 107.4(12) . . ? O6 C66 C67 111.0(9) . . ? C69 C66 C68 112.8(11) . . ? O6 C66 C68 107.8(10) . . ? C67 C66 C68 112.5(11) . . ? C66 C67 H11 109.5 . . ? C66 C67 H12 109.5 . . ? H11 C67 H12 109.5 . . ? C66 C67 H13 109.5 . . ? H11 C67 H13 109.5 . . ? H12 C67 H13 109.5 . . ? C66 C68 H14 109.5 . . ? C66 C68 H15 109.5 . . ? H14 C68 H15 109.5 . . ? C66 C68 H16 109.5 . . ? H14 C68 H16 109.5 . . ? H15 C68 H16 109.5 . . ? C66 C69 H17 109.5 . . ? C66 C69 H18 109.5 . . ? H17 C69 H18 109.5 . . ? C66 C69 H19 109.5 . . ? H17 C69 H19 109.5 . . ? H18 C69 H19 109.5 . . ? C72 C70 O8 113.4(9) . . ? C72 C70 C73 116.3(11) . . ? O8 C70 C73 108.2(9) . . ? C72 C70 C71 111.3(11) . . ? O8 C70 C71 96.7(9) . . ? C73 C70 C71 109.2(10) . . ? C70 C71 H20 109.5 . . ? C70 C71 H21 109.5 . . ? H20 C71 H21 109.5 . . ? C70 C71 H22 109.5 . . ? H20 C71 H22 109.5 . . ? H21 C71 H22 109.5 . . ? C70 C72 H23 109.5 . . ? C70 C72 H24 109.5 . . ? H23 C72 H24 109.5 . . ? C70 C72 H25 109.5 . . ? H23 C72 H25 109.5 . . ? H24 C72 H25 109.5 . . ? C70 C73 H26 109.5 . . ? C70 C73 H27 109.5 . . ? H26 C73 H27 109.5 . . ? C70 C73 H28 109.5 . . ? H26 C73 H28 109.5 . . ? H27 C73 H28 109.5 . . ? C76 C74 O10 106.0(9) . . ? C76 C74 C75 116.4(11) . . ? O10 C74 C75 111.9(9) . . ? C76 C74 C77 110.6(10) . . ? O10 C74 C77 107.7(10) . . ? C75 C74 C77 104.1(11) . . ? C74 C75 H29 109.5 . . ? C74 C75 H30 109.5 . . ? H29 C75 H30 109.5 . . ? C74 C75 H31 109.5 . . ? H29 C75 H31 109.5 . . ? H30 C75 H31 109.5 . . ? C74 C76 H32 109.5 . . ? C74 C76 H33 109.5 . . ? H32 C76 H33 109.5 . . ? C74 C76 H34 109.5 . . ? H32 C76 H34 109.5 . . ? H33 C76 H34 109.5 . . ? C74 C77 H35 109.5 . . ? C74 C77 H36 109.5 . . ? H35 C77 H36 109.5 . . ? C74 C77 H37 109.5 . . ? H35 C77 H37 109.5 . . ? H36 C77 H37 109.5 . . ? C138 N2 C78 139.7(10) . . ? C83 O11 C78 118.9(7) . . ? C83 O12 H38 109.5 . . ? C81 O13 O14 104.1(7) . . ? C139 O14 O13 106.7(8) . . ? C85 O15 O16 103.2(6) . . ? C143 O16 O15 105.3(6) . . ? C96 O17 O18 104.9(10) . . ? O17 O18 C147 109.6(8) . . ? C99 O19 O20 106.7(6) . . ? C151 O20 O19 105.7(6) . . ? O11 C78 N2 103.8(7) . . ? O11 C78 C79 121.1(9) . . ? N2 C78 C79 106.0(7) . . ? O11 C78 C87 117.5(8) . . ? N2 C78 C87 106.6(8) . . ? C79 C78 C87 100.7(8) . . ? C80 C79 C89 123.1(10) . . ? C80 C79 C78 128.1(11) . . ? C89 C79 C78 104.5(10) . . ? C79 C80 C92 116.1(11) . . ? C79 C80 C81 133.7(11) . . ? C92 C80 C81 106.6(11) . . ? O13 C81 C82 112.4(10) . . ? O13 C81 C94 107.2(8) . . ? C82 C81 C94 109.5(10) . . ? O13 C81 C80 115.4(10) . . ? C82 C81 C80 108.3(9) . . ? C94 C81 C80 103.6(10) . . ? C97 C82 C81 122.2(9) . . ? C97 C82 C83 102.6(9) . . ? C81 C82 C83 134.3(10) . . ? O11 C83 O12 101.5(7) . . ? O11 C83 C84 118.5(9) . . ? O12 C83 C84 108.4(8) . . ? O11 C83 C82 117.4(8) . . ? O12 C83 C82 106.3(8) . . ? C84 C83 C82 104.1(7) . . ? C98 C84 C85 120.6(10) . . ? C98 C84 C83 104.3(9) . . ? C85 C84 C83 133.0(11) . . ? C84 C85 O15 118.4(8) . . ? C84 C85 C101 111.6(9) . . ? O15 C85 C101 105.4(8) . . ? C84 C85 C86 110.9(9) . . ? O15 C85 C86 108.9(8) . . ? C101 C85 C86 99.9(9) . . ? C87 C86 C103 116.7(11) . . ? C87 C86 C85 131.6(12) . . ? C103 C86 C85 109.0(10) . . ? C86 C87 C88 122.9(11) . . ? C86 C87 C78 130.4(12) . . ? C88 C87 C78 100.8(10) . . ? C105 C88 C89 119.9(10) . . ? C105 C88 C87 119.9(12) . . ? C89 C88 C87 109.6(11) . . ? C88 C89 C79 110.8(11) . . ? C88 C89 C90 119.5(12) . . ? C79 C89 C90 121.0(11) . . ? C89 C90 C107 120.7(11) . . ? C89 C90 C91 116.4(11) . . ? C107 C90 C91 106.5(10) . . ? C92 C91 C109 125.7(11) . . ? C92 C91 C90 119.5(9) . . ? C109 C91 C90 104.8(11) . . ? C91 C92 C93 118.2(10) . . ? C91 C92 C80 123.0(10) . . ? C93 C92 C80 108.2(10) . . ? C94 C93 C92 110.4(9) . . ? C94 C93 C111 120.1(9) . . ? C92 C93 C111 120.6(9) . . ? C95 C94 C93 119.9(10) . . ? C95 C94 C81 124.7(9) . . ? C93 C94 C81 107.7(9) . . ? C94 C95 C113 121.2(10) . . ? C94 C95 C96 124.3(10) . . ? C113 C95 C96 108.8(10) . . ? O17 C96 C97 118.1(9) . . ? O17 C96 C95 120.3(9) . . ? C97 C96 C95 103.7(10) . . ? O17 C96 C115 107.1(10) . . ? C97 C96 C115 106.0(9) . . ? C95 C96 C115 99.3(9) . . ? C82 C97 C96 126.6(10) . . ? C82 C97 C98 109.3(9) . . ? C96 C97 C98 122.8(9) . . ? C84 C98 C99 126.7(9) . . ? C84 C98 C97 109.0(9) . . ? C99 C98 C97 120.8(9) . . ? C98 C99 C100 110.8(8) . . ? C98 C99 O19 111.7(8) . . ? C100 C99 O19 116.6(8) . . ? C98 C99 C116 111.6(8) . . ? C100 C99 C116 101.8(9) . . ? O19 C99 C116 103.6(7) . . ? C101 C100 C118 117.5(11) . . ? C101 C100 C99 121.0(10) . . ? C118 C100 C99 109.9(10) . . ? C102 C101 C100 118.9(10) . . ? C102 C101 C85 112.6(10) . . ? C100 C101 C85 123.5(10) . . ? C101 C102 C120 127.2(11) . . ? C101 C102 C103 111.8(10) . . ? C120 C102 C103 112.5(11) . . ? C104 C103 C102 123.9(10) . . ? C104 C103 C86 120.1(10) . . ? C102 C103 C86 103.3(10) . . ? C103 C104 C122 117.7(10) . . ? C103 C104 C105 116.2(10) . . ? C122 C104 C105 113.8(9) . . ? C88 C105 C106 127.3(11) . . ? C88 C105 C104 123.0(11) . . ? C106 C105 C104 99.4(10) . . ? C107 C106 C123 114.3(10) . . ? C107 C106 C105 116.5(12) . . ? C123 C106 C105 116.6(9) . . ? C108 C107 C106 125.3(11) . . ? C108 C107 C90 108.0(10) . . ? C106 C107 C90 115.8(10) . . ? C109 C108 C107 108.6(10) . . ? C109 C108 C125 122.4(11) . . ? C107 C108 C125 116.9(10) . . ? C108 C109 C91 111.7(11) . . ? C108 C109 C110 116.7(11) . . ? C91 C109 C110 118.2(12) . . ? C127 C110 C109 121.9(11) . . ? C127 C110 C111 108.2(11) . . ? C109 C110 C111 116.7(10) . . ? C112 C111 C93 119.5(9) . . ? C112 C111 C110 106.1(10) . . ? C93 C111 C110 120.6(9) . . ? C111 C112 C113 120.4(10) . . ? C111 C112 C128 110.3(10) . . ? C113 C112 C128 116.8(10) . . ? C114 C113 C112 120.2(10) . . ? C114 C113 C95 110.2(9) . . ? C112 C113 C95 118.5(10) . . ? C130 C114 C113 121.6(10) . . ? C130 C114 C115 119.8(10) . . ? C113 C114 C115 109.1(10) . . ? C116 C115 C114 119.9(11) . . ? C116 C115 C96 125.6(10) . . ? C114 C115 C96 108.6(9) . . ? C115 C116 C117 122.8(11) . . ? C115 C116 C99 123.0(11) . . ? C117 C116 C99 107.8(10) . . ? C116 C117 C118 111.4(10) . . ? C116 C117 C131 118.2(12) . . ? C118 C117 C131 120.7(12) . . ? C119 C118 C117 122.0(11) . . ? C119 C118 C100 121.9(11) . . ? C117 C118 C100 107.6(12) . . ? C118 C119 C120 120.7(10) . . ? C118 C119 C133 122.4(11) . . ? C120 C119 C133 102.7(10) . . ? C102 C120 C121 124.8(11) . . ? C102 C120 C119 113.3(10) . . ? C121 C120 C119 107.8(9) . . ? C122 C121 C134 119.5(11) . . ? C122 C121 C120 119.0(11) . . ? C134 C121 C120 111.2(11) . . ? C121 C122 C104 121.5(11) . . ? C121 C122 C123 119.6(10) . . ? C104 C122 C123 105.7(10) . . ? C106 C123 C124 123.7(10) . . ? C106 C123 C122 104.3(9) . . ? C124 C123 C122 116.2(11) . . ? C135 C124 C125 110.8(11) . . ? C135 C124 C123 121.5(11) . . ? C125 C124 C123 116.3(11) . . ? C124 C125 C108 123.1(9) . . ? C124 C125 C126 107.4(10) . . ? C108 C125 C126 118.2(10) . . ? C127 C126 C125 120.5(11) . . ? C127 C126 C136 117.8(10) . . ? C125 C126 C136 106.2(9) . . ? C126 C127 C110 119.9(12) . . ? C126 C127 C128 121.7(12) . . ? C110 C127 C128 109.2(12) . . ? C129 C128 C127 119.1(12) . . ? C129 C128 C112 122.0(10) . . ? C127 C128 C112 106.2(10) . . ? C128 C129 C137 121.2(12) . . ? C128 C129 C130 118.8(11) . . ? C137 C129 C130 109.0(10) . . ? C114 C130 C129 120.6(10) . . ? C114 C130 C131 119.0(9) . . ? C129 C130 C131 108.0(10) . . ? C117 C131 C130 120.0(11) . . ? C117 C131 C132 119.9(10) . . ? C130 C131 C132 106.1(9) . . ? C137 C132 C131 110.0(10) . . ? C137 C132 C133 117.9(11) . . ? C131 C132 C133 119.2(9) . . ? C134 C133 C132 120.1(9) . . ? C134 C133 C119 112.5(10) . . ? C132 C133 C119 115.7(12) . . ? C135 C134 C121 123.1(13) . . ? C135 C134 C133 119.3(11) . . ? C121 C134 C133 105.7(10) . . ? C124 C135 C134 119.9(11) . . ? C124 C135 C136 111.4(11) . . ? C134 C135 C136 118.5(11) . . ? C137 C136 C135 124.8(10) . . ? C137 C136 C126 118.5(9) . . ? C135 C136 C126 104.2(9) . . ? C136 C137 C132 119.3(10) . . ? C136 C137 C129 121.6(10) . . ? C132 C137 C129 106.9(10) . . ? N2 C138 S2 175.9(10) . . ? O14 C139 C141 107.7(9) . . ? O14 C139 C140 102.0(9) . . ? C141 C139 C140 111.9(12) . . ? O14 C139 C142 107.9(9) . . ? C141 C139 C142 111.0(11) . . ? C140 C139 C142 115.5(11) . . ? C139 C140 H39 109.5 . . ? C139 C140 H40 109.5 . . ? H39 C140 H40 109.5 . . ? C139 C140 H41 109.5 . . ? H39 C140 H41 109.5 . . ? H40 C140 H41 109.5 . . ? C139 C141 H42 109.5 . . ? C139 C141 H43 109.5 . . ? H42 C141 H43 109.5 . . ? C139 C141 H44 109.5 . . ? H42 C141 H44 109.5 . . ? H43 C141 H44 109.5 . . ? C139 C142 H45 109.5 . . ? C139 C142 H46 109.5 . . ? H45 C142 H46 109.5 . . ? C139 C142 H47 109.5 . . ? H45 C142 H47 109.5 . . ? H46 C142 H47 109.5 . . ? C145 C143 O16 111.4(10) . . ? C145 C143 C144 118.6(10) . . ? O16 C143 C144 106.2(8) . . ? C145 C143 C146 114.2(10) . . ? O16 C143 C146 93.4(7) . . ? C144 C143 C146 109.8(10) . . ? C143 C144 H48 109.5 . . ? C143 C144 H49 109.5 . . ? H48 C144 H49 109.5 . . ? C143 C144 H50 109.5 . . ? H48 C144 H50 109.5 . . ? H49 C144 H50 109.5 . . ? C143 C145 H51 109.5 . . ? C143 C145 H52 109.5 . . ? H51 C145 H52 109.5 . . ? C143 C145 H53 109.5 . . ? H51 C145 H53 109.5 . . ? H52 C145 H53 109.5 . . ? C143 C146 H54 109.5 . . ? C143 C146 H55 109.5 . . ? H54 C146 H55 109.5 . . ? C143 C146 H56 109.5 . . ? H54 C146 H56 109.5 . . ? H55 C146 H56 109.5 . . ? C150 C147 C148 110.7(10) . . ? C150 C147 O18 109.7(10) . . ? C148 C147 O18 102.7(10) . . ? C150 C147 C149 111.8(12) . . ? C148 C147 C149 116.6(11) . . ? O18 C147 C149 104.6(9) . . ? C147 C148 H57 109.5 . . ? C147 C148 H58 109.5 . . ? H57 C148 H58 109.5 . . ? C147 C148 H59 109.5 . . ? H57 C148 H59 109.5 . . ? H58 C148 H59 109.5 . . ? C147 C149 H60 109.5 . . ? C147 C149 H61 109.5 . . ? H60 C149 H61 109.5 . . ? C147 C149 H62 109.5 . . ? H60 C149 H62 109.5 . . ? H61 C149 H62 109.5 . . ? C147 C150 H63 109.5 . . ? C147 C150 H64 109.5 . . ? H63 C150 H64 109.5 . . ? C147 C150 H65 109.5 . . ? H63 C150 H65 109.5 . . ? H64 C150 H65 109.5 . . ? O20 C151 C154 108.3(8) . . ? O20 C151 C152 100.7(8) . . ? C154 C151 C152 109.3(9) . . ? O20 C151 C153 111.8(8) . . ? C154 C151 C153 113.0(10) . . ? C152 C151 C153 113.0(9) . . ? C151 C152 H66 109.5 . . ? C151 C152 H67 109.5 . . ? H66 C152 H67 109.5 . . ? C151 C152 H68 109.5 . . ? H66 C152 H68 109.5 . . ? H67 C152 H68 109.5 . . ? C151 C153 H69 109.5 . . ? C151 C153 H70 109.5 . . ? H69 C153 H70 109.5 . . ? C151 C153 H71 109.5 . . ? H69 C153 H71 109.5 . . ? H70 C153 H71 109.5 . . ? C151 C154 H72 109.5 . . ? C151 C154 H73 109.5 . . ? H72 C154 H73 109.5 . . ? C151 C154 H74 109.5 . . ? H72 C154 H74 109.5 . . ? H73 C154 H74 109.5 . . ? F1S C1S C2S 120.6(9) . . ? F1S C1S C6S 119.2(9) . . ? C2S C1S C6S 120.0 . . ? F2S C2S C1S 122.3(8) . . ? F2S C2S C3S 117.6(8) . . ? C1S C2S C3S 120.0 . . ? F3S C3S C2S 118.3(9) . . ? F3S C3S C4S 121.6(9) . . ? C2S C3S C4S 120.0 . . ? F4S C4S C3S 119.1(9) . . ? F4S C4S C5S 120.7(9) . . ? C3S C4S C5S 120.0 . . ? F5S C5S C6S 117.7(9) . . ? F5S C5S C4S 122.3(9) . . ? C6S C5S C4S 120.0 . . ? F6S C6S C5S 116.9(9) . . ? F6S C6S C1S 122.9(9) . . ? C5S C6S C1S 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 O3 O4 C62 -144.7(8) . . . . ? C8 O5 O6 C66 -149.3(8) . . . . ? C19 O7 O8 C70 137.5(7) . . . . ? C22 O9 O10 C74 142.9(8) . . . . ? C6 O1 C1 N1 179.8(7) . . . . ? C6 O1 C1 C10 57.5(11) . . . . ? C6 O1 C1 C2 -63.4(11) . . . . ? C61 N1 C1 O1 12.0(16) . . . . ? C61 N1 C1 C10 140.8(13) . . . . ? C61 N1 C1 C2 -111.7(14) . . . . ? O1 C1 C2 C3 9.5(17) . . . . ? N1 C1 C2 C3 124.5(12) . . . . ? C10 C1 C2 C3 -121.3(13) . . . . ? O1 C1 C2 C12 168.2(8) . . . . ? N1 C1 C2 C12 -76.8(9) . . . . ? C10 C1 C2 C12 37.3(10) . . . . ? C12 C2 C3 C15 2.4(15) . . . . ? C1 C2 C3 C15 158.9(10) . . . . ? C12 C2 C3 C4 -147.5(10) . . . . ? C1 C2 C3 C4 9.1(19) . . . . ? O4 O3 C4 C5 -42.8(11) . . . . ? O4 O3 C4 C17 -162.6(8) . . . . ? O4 O3 C4 C3 89.8(9) . . . . ? C2 C3 C4 O3 -110.1(12) . . . . ? C15 C3 C4 O3 98.4(11) . . . . ? C2 C3 C4 C5 24.4(15) . . . . ? C15 C3 C4 C5 -127.1(9) . . . . ? C2 C3 C4 C17 137.4(11) . . . . ? C15 C3 C4 C17 -14.0(11) . . . . ? O3 C4 C5 C20 -103.0(12) . . . . ? C17 C4 C5 C20 15.9(16) . . . . ? C3 C4 C5 C20 122.7(11) . . . . ? O3 C4 C5 C6 85.6(14) . . . . ? C17 C4 C5 C6 -155.5(9) . . . . ? C3 C4 C5 C6 -48.7(14) . . . . ? C1 O1 C6 O2 179.2(7) . . . . ? C1 O1 C6 C5 63.5(11) . . . . ? C1 O1 C6 C7 -63.4(11) . . . . ? C20 C5 C6 O2 81.1(9) . . . . ? C4 C5 C6 O2 -106.2(11) . . . . ? C20 C5 C6 O1 -165.8(9) . . . . ? C4 C5 C6 O1 6.9(15) . . . . ? C20 C5 C6 C7 -29.8(10) . . . . ? C4 C5 C6 C7 143.0(11) . . . . ? O2 C6 C7 C21 -83.1(9) . . . . ? O1 C6 C7 C21 162.1(8) . . . . ? C5 C6 C7 C21 27.5(10) . . . . ? O2 C6 C7 C8 117.0(9) . . . . ? O1 C6 C7 C8 2.2(14) . . . . ? C5 C6 C7 C8 -132.5(9) . . . . ? O6 O5 C8 C7 70.4(9) . . . . ? O6 O5 C8 C24 -171.6(8) . . . . ? O6 O5 C8 C9 -61.0(9) . . . . ? C21 C7 C8 O5 114.4(10) . . . . ? C6 C7 C8 O5 -89.5(11) . . . . ? C21 C7 C8 C24 -4.6(13) . . . . ? C6 C7 C8 C24 151.5(9) . . . . ? C21 C7 C8 C9 -115.0(11) . . . . ? C6 C7 C8 C9 41.2(12) . . . . ? O5 C8 C9 C10 108.6(11) . . . . ? C7 C8 C9 C10 -24.5(13) . . . . ? C24 C8 C9 C10 -137.2(10) . . . . ? O5 C8 C9 C26 -97.1(9) . . . . ? C7 C8 C9 C26 129.8(9) . . . . ? C24 C8 C9 C26 17.1(9) . . . . ? C26 C9 C10 C11 -2.5(15) . . . . ? C8 C9 C10 C11 149.5(9) . . . . ? C26 C9 C10 C1 -161.0(10) . . . . ? C8 C9 C10 C1 -9.0(17) . . . . ? O1 C1 C10 C11 -166.5(8) . . . . ? N1 C1 C10 C11 74.3(9) . . . . ? C2 C1 C10 C11 -37.5(10) . . . . ? O1 C1 C10 C9 -5.8(15) . . . . ? N1 C1 C10 C9 -125.1(11) . . . . ? C2 C1 C10 C9 123.1(11) . . . . ? C9 C10 C11 C28 5.6(15) . . . . ? C1 C10 C11 C28 169.6(8) . . . . ? C9 C10 C11 C12 -139.2(9) . . . . ? C1 C10 C11 C12 24.8(11) . . . . ? C3 C2 C12 C13 -2.9(16) . . . . ? C1 C2 C12 C13 -165.9(9) . . . . ? C3 C2 C12 C11 139.5(9) . . . . ? C1 C2 C12 C11 -23.6(10) . . . . ? C10 C11 C12 C13 142.1(10) . . . . ? C28 C11 C12 C13 -6.0(15) . . . . ? C10 C11 C12 C2 -0.3(11) . . . . ? C28 C11 C12 C2 -148.4(9) . . . . ? C2 C12 C13 C14 -1.7(17) . . . . ? C11 C12 C13 C14 -136.9(11) . . . . ? C2 C12 C13 C30 144.1(10) . . . . ? C11 C12 C13 C30 8.9(16) . . . . ? C12 C13 C14 C15 6.5(17) . . . . ? C30 C13 C14 C15 -142.1(10) . . . . ? C12 C13 C14 C32 146.1(10) . . . . ? C30 C13 C14 C32 -2.4(12) . . . . ? C13 C14 C15 C3 -6.9(16) . . . . ? C32 C14 C15 C3 -142.9(10) . . . . ? C13 C14 C15 C16 137.5(10) . . . . ? C32 C14 C15 C16 1.5(14) . . . . ? C2 C3 C15 C14 2.4(16) . . . . ? C4 C3 C15 C14 156.6(10) . . . . ? C2 C3 C15 C16 -145.9(9) . . . . ? C4 C3 C15 C16 8.3(12) . . . . ? C14 C15 C16 C34 -1.5(13) . . . . ? C3 C15 C16 C34 147.4(9) . . . . ? C14 C15 C16 C17 -146.8(10) . . . . ? C3 C15 C16 C17 2.1(11) . . . . ? C34 C16 C17 C18 -0.2(14) . . . . ? C15 C16 C17 C18 143.6(9) . . . . ? C34 C16 C17 C4 -155.8(9) . . . . ? C15 C16 C17 C4 -12.0(12) . . . . ? O3 C4 C17 C18 101.4(12) . . . . ? C5 C4 C17 C18 -23.3(16) . . . . ? C3 C4 C17 C18 -139.2(11) . . . . ? O3 C4 C17 C16 -104.0(10) . . . . ? C5 C4 C17 C16 131.3(9) . . . . ? C3 C4 C17 C16 15.4(11) . . . . ? C16 C17 C18 C36 -3.5(15) . . . . ? C4 C17 C18 C36 149.1(11) . . . . ? C16 C17 C18 C19 -141.8(10) . . . . ? C4 C17 C18 C19 10.9(17) . . . . ? C17 C18 C19 C20 10.6(17) . . . . ? C36 C18 C19 C20 -130.9(10) . . . . ? C17 C18 C19 C38 133.7(11) . . . . ? C36 C18 C19 C38 -7.8(12) . . . . ? C17 C18 C19 O7 -113.7(11) . . . . ? C36 C18 C19 O7 104.7(11) . . . . ? O8 O7 C19 C20 -58.6(11) . . . . ? O8 O7 C19 C38 178.1(7) . . . . ? O8 O7 C19 C18 66.2(9) . . . . ? C4 C5 C20 C21 -151.5(10) . . . . ? C6 C5 C20 C21 21.7(11) . . . . ? C4 C5 C20 C19 4.7(18) . . . . ? C6 C5 C20 C19 177.9(10) . . . . ? C38 C19 C20 C5 -136.3(11) . . . . ? C18 C19 C20 C5 -18.7(17) . . . . ? O7 C19 C20 C5 105.5(12) . . . . ? C38 C19 C20 C21 17.3(15) . . . . ? C18 C19 C20 C21 134.9(10) . . . . ? O7 C19 C20 C21 -100.9(13) . . . . ? C8 C7 C21 C20 144.5(10) . . . . ? C6 C7 C21 C20 -16.2(11) . . . . ? C8 C7 C21 C22 -17.4(16) . . . . ? C6 C7 C21 C22 -178.1(9) . . . . ? C5 C20 C21 C7 -3.5(13) . . . . ? C19 C20 C21 C7 -160.7(10) . . . . ? C5 C20 C21 C22 159.3(10) . . . . ? C19 C20 C21 C22 2.1(16) . . . . ? O10 O9 C22 C21 62.5(10) . . . . ? O10 O9 C22 C39 -175.3(7) . . . . ? O10 O9 C22 C23 -64.6(9) . . . . ? C7 C21 C22 O9 -103.7(12) . . . . ? C20 C21 C22 O9 96.1(11) . . . . ? C7 C21 C22 C39 139.0(11) . . . . ? C20 C21 C22 C39 -21.2(15) . . . . ? C7 C21 C22 C23 26.7(14) . . . . ? C20 C21 C22 C23 -133.5(10) . . . . ? O9 C22 C23 C24 114.5(10) . . . . ? C21 C22 C23 C24 -15.0(12) . . . . ? C39 C22 C23 C24 -133.9(9) . . . . ? O9 C22 C23 C41 -98.2(9) . . . . ? C21 C22 C23 C41 132.4(8) . . . . ? C39 C22 C23 C41 13.5(9) . . . . ? C41 C23 C24 C25 -1.7(14) . . . . ? C22 C23 C24 C25 141.8(9) . . . . ? C41 C23 C24 C8 -149.4(9) . . . . ? C22 C23 C24 C8 -5.8(15) . . . . ? O5 C8 C24 C23 -108.9(11) . . . . ? C7 C8 C24 C23 15.9(13) . . . . ? C9 C8 C24 C23 134.0(10) . . . . ? O5 C8 C24 C25 99.6(8) . . . . ? C7 C8 C24 C25 -135.7(8) . . . . ? C9 C8 C24 C25 -17.6(8) . . . . ? C23 C24 C25 C26 -140.8(9) . . . . ? C8 C24 C25 C26 12.8(9) . . . . ? C23 C24 C25 C43 6.2(13) . . . . ? C8 C24 C25 C43 159.8(7) . . . . ? C43 C25 C26 C27 7.7(14) . . . . ? C24 C25 C26 C27 152.2(9) . . . . ? C43 C25 C26 C9 -146.1(10) . . . . ? C24 C25 C26 C9 -1.7(10) . . . . ? C10 C9 C26 C27 -5.1(16) . . . . ? C8 C9 C26 C27 -162.4(9) . . . . ? C10 C9 C26 C25 147.0(9) . . . . ? C8 C9 C26 C25 -10.3(11) . . . . ? C25 C26 C27 C28 -141.3(10) . . . . ? C9 C26 C27 C28 9.4(16) . . . . ? C25 C26 C27 C45 -10.5(15) . . . . ? C9 C26 C27 C45 140.3(11) . . . . ? C26 C27 C28 C29 137.1(10) . . . . ? C45 C27 C28 C29 -1.7(12) . . . . ? C26 C27 C28 C11 -5.9(14) . . . . ? C45 C27 C28 C11 -144.7(9) . . . . ? C10 C11 C28 C27 -1.4(14) . . . . ? C12 C11 C28 C27 142.5(9) . . . . ? C10 C11 C28 C29 -142.4(10) . . . . ? C12 C11 C28 C29 1.5(14) . . . . ? C27 C28 C29 C30 -141.5(10) . . . . ? C11 C28 C29 C30 -0.2(14) . . . . ? C27 C28 C29 C46 1.4(11) . . . . ? C11 C28 C29 C46 142.8(10) . . . . ? C28 C29 C30 C13 2.9(15) . . . . ? C46 C29 C30 C13 -130.3(12) . . . . ? C28 C29 C30 C31 138.7(11) . . . . ? C46 C29 C30 C31 5.5(14) . . . . ? C12 C13 C30 C29 -7.5(16) . . . . ? C14 C13 C30 C29 141.3(11) . . . . ? C12 C13 C30 C31 -144.6(10) . . . . ? C14 C13 C30 C31 4.1(12) . . . . ? C29 C30 C31 C48 -5.7(16) . . . . ? C13 C30 C31 C48 136.2(13) . . . . ? C29 C30 C31 C32 -145.8(9) . . . . ? C13 C30 C31 C32 -3.9(11) . . . . ? C13 C14 C32 C33 -141.1(10) . . . . ? C15 C14 C32 C33 -1.0(14) . . . . ? C13 C14 C32 C31 -0.2(12) . . . . ? C15 C14 C32 C31 140.0(10) . . . . ? C48 C31 C32 C33 -1.7(14) . . . . ? C30 C31 C32 C33 142.5(9) . . . . ? C48 C31 C32 C14 -141.8(10) . . . . ? C30 C31 C32 C14 2.5(10) . . . . ? C14 C32 C33 C34 0.3(15) . . . . ? C31 C32 C33 C34 -135.3(10) . . . . ? C14 C32 C33 C50 139.2(9) . . . . ? C31 C32 C33 C50 3.6(13) . . . . ? C17 C16 C34 C33 141.2(10) . . . . ? C15 C16 C34 C33 0.8(13) . . . . ? C17 C16 C34 C35 0.7(13) . . . . ? C15 C16 C34 C35 -139.7(9) . . . . ? C32 C33 C34 C16 -0.3(15) . . . . ? C50 C33 C34 C16 -142.7(8) . . . . ? C32 C33 C34 C35 142.0(10) . . . . ? C50 C33 C34 C35 -0.4(11) . . . . ? C16 C34 C35 C36 2.9(15) . . . . ? C33 C34 C35 C36 -140.8(11) . . . . ? C16 C34 C35 C51 144.7(9) . . . . ? C33 C34 C35 C51 1.0(10) . . . . ? C51 C35 C36 C18 -138.9(12) . . . . ? C34 C35 C36 C18 -7.2(18) . . . . ? C51 C35 C36 C37 6.7(17) . . . . ? C34 C35 C36 C37 138.4(10) . . . . ? C17 C18 C36 C35 7.7(17) . . . . ? C19 C18 C36 C35 151.1(11) . . . . ? C17 C18 C36 C37 -140.3(10) . . . . ? C19 C18 C36 C37 3.1(12) . . . . ? C35 C36 C37 C53 -3.6(15) . . . . ? C18 C36 C37 C53 147.3(10) . . . . ? C35 C36 C37 C38 -147.8(10) . . . . ? C18 C36 C37 C38 3.0(12) . . . . ? C53 C37 C38 C39 -1.3(15) . . . . ? C36 C37 C38 C39 142.0(10) . . . . ? C53 C37 C38 C19 -151.6(10) . . . . ? C36 C37 C38 C19 -8.3(12) . . . . ? C20 C19 C38 C39 -17.1(15) . . . . ? C18 C19 C38 C39 -139.0(10) . . . . ? O7 C19 C38 C39 104.5(10) . . . . ? C20 C19 C38 C37 131.8(9) . . . . ? C18 C19 C38 C37 9.9(12) . . . . ? O7 C19 C38 C37 -106.6(9) . . . . ? C37 C38 C39 C40 0.5(14) . . . . ? C19 C38 C39 C40 146.9(11) . . . . ? C37 C38 C39 C22 -149.4(10) . . . . ? C19 C38 C39 C22 -3.0(15) . . . . ? O9 C22 C39 C38 -100.9(10) . . . . ? C21 C22 C39 C38 22.2(14) . . . . ? C23 C22 C39 C38 138.8(9) . . . . ? O9 C22 C39 C40 107.1(9) . . . . ? C21 C22 C39 C40 -129.8(10) . . . . ? C23 C22 C39 C40 -13.2(10) . . . . ? C38 C39 C40 C54 -0.7(16) . . . . ? C22 C39 C40 C54 152.3(10) . . . . ? C38 C39 C40 C41 -145.0(9) . . . . ? C22 C39 C40 C41 8.0(11) . . . . ? C24 C23 C41 C42 -2.2(14) . . . . ? C22 C23 C41 C42 -150.3(9) . . . . ? C24 C23 C41 C40 138.5(10) . . . . ? C22 C23 C41 C40 -9.6(11) . . . . ? C54 C40 C41 C42 -0.2(16) . . . . ? C39 C40 C41 C42 144.1(9) . . . . ? C54 C40 C41 C23 -143.2(10) . . . . ? C39 C40 C41 C23 1.2(11) . . . . ? C23 C41 C42 C56 141.4(10) . . . . ? C40 C41 C42 C56 2.5(15) . . . . ? C23 C41 C42 C43 1.6(14) . . . . ? C40 C41 C42 C43 -137.3(10) . . . . ? C26 C25 C43 C42 134.9(11) . . . . ? C24 C25 C43 C42 -6.7(13) . . . . ? C26 C25 C43 C44 -3.7(14) . . . . ? C24 C25 C43 C44 -145.3(9) . . . . ? C41 C42 C43 C25 3.1(14) . . . . ? C56 C42 C43 C25 -140.8(10) . . . . ? C41 C42 C43 C44 144.2(9) . . . . ? C56 C42 C43 C44 0.3(12) . . . . ? C25 C43 C44 C45 2.4(14) . . . . ? C42 C43 C44 C45 -140.0(10) . . . . ? C25 C43 C44 C57 143.5(9) . . . . ? C42 C43 C44 C57 1.1(11) . . . . ? C43 C44 C45 C46 136.9(11) . . . . ? C57 C44 C45 C46 2.5(17) . . . . ? C43 C44 C45 C27 -5.0(15) . . . . ? C57 C44 C45 C27 -139.4(11) . . . . ? C26 C27 C45 C46 -136.1(12) . . . . ? C28 C27 C45 C46 1.3(13) . . . . ? C26 C27 C45 C44 9.3(15) . . . . ? C28 C27 C45 C44 146.8(10) . . . . ? C44 C45 C46 C47 -2(2) . . . . ? C27 C45 C46 C47 142.4(12) . . . . ? C44 C45 C46 C29 -144.5(10) . . . . ? C27 C45 C46 C29 -0.5(14) . . . . ? C30 C29 C46 C47 -6.6(16) . . . . ? C28 C29 C46 C47 -146.4(10) . . . . ? C30 C29 C46 C45 139.3(11) . . . . ? C28 C29 C46 C45 -0.5(12) . . . . ? C45 C46 C47 C58 0.4(19) . . . . ? C29 C46 C47 C58 141.6(10) . . . . ? C45 C46 C47 C48 -134.3(12) . . . . ? C29 C46 C47 C48 6.8(16) . . . . ? C30 C31 C48 C49 -132.8(12) . . . . ? C32 C31 C48 C49 2.4(17) . . . . ? C30 C31 C48 C47 6.2(17) . . . . ? C32 C31 C48 C47 141.3(10) . . . . ? C46 C47 C48 C31 -7.0(17) . . . . ? C58 C47 C48 C31 -145.8(11) . . . . ? C46 C47 C48 C49 137.8(12) . . . . ? C58 C47 C48 C49 -0.9(12) . . . . ? C31 C48 C49 C50 -5.3(17) . . . . ? C47 C48 C49 C50 -146.8(10) . . . . ? C31 C48 C49 C59 143.6(12) . . . . ? C47 C48 C49 C59 2.1(13) . . . . ? C48 C49 C50 C51 141.9(10) . . . . ? C59 C49 C50 C51 -2.4(15) . . . . ? C48 C49 C50 C33 7.3(16) . . . . ? C59 C49 C50 C33 -137.0(11) . . . . ? C32 C33 C50 C49 -6.6(15) . . . . ? C34 C33 C50 C49 138.2(10) . . . . ? C32 C33 C50 C51 -145.3(9) . . . . ? C34 C33 C50 C51 -0.5(11) . . . . ? C49 C50 C51 C52 -0.2(14) . . . . ? C33 C50 C51 C52 140.1(10) . . . . ? C49 C50 C51 C35 -139.1(10) . . . . ? C33 C50 C51 C35 1.1(12) . . . . ? C36 C35 C51 C52 -6.4(17) . . . . ? C34 C35 C51 C52 -143.9(9) . . . . ? C36 C35 C51 C50 136.2(12) . . . . ? C34 C35 C51 C50 -1.3(11) . . . . ? C50 C51 C52 C53 -135.5(11) . . . . ? C35 C51 C52 C53 2.9(15) . . . . ? C50 C51 C52 C60 1.0(14) . . . . ? C35 C51 C52 C60 139.4(9) . . . . ? C51 C52 C53 C37 -0.4(16) . . . . ? C60 C52 C53 C37 -140.6(9) . . . . ? C51 C52 C53 C54 139.9(11) . . . . ? C60 C52 C53 C54 -0.3(11) . . . . ? C38 C37 C53 C52 139.2(11) . . . . ? C36 C37 C53 C52 0.5(15) . . . . ? C38 C37 C53 C54 2.2(16) . . . . ? C36 C37 C53 C54 -136.5(10) . . . . ? C41 C40 C54 C53 140.2(11) . . . . ? C39 C40 C54 C53 1.6(16) . . . . ? C41 C40 C54 C55 -1.6(16) . . . . ? C39 C40 C54 C55 -140.2(11) . . . . ? C52 C53 C54 C40 -143.0(10) . . . . ? C37 C53 C54 C40 -2.3(15) . . . . ? C52 C53 C54 C55 2.0(12) . . . . ? C37 C53 C54 C55 142.7(10) . . . . ? C40 C54 C55 C56 1.1(15) . . . . ? C53 C54 C55 C56 -143.9(11) . . . . ? C40 C54 C55 C60 142.3(9) . . . . ? C53 C54 C55 C60 -2.8(11) . . . . ? C60 C55 C56 C42 -131.7(12) . . . . ? C54 C55 C56 C42 1.3(19) . . . . ? C60 C55 C56 C57 6.1(17) . . . . ? C54 C55 C56 C57 139.2(11) . . . . ? C41 C42 C56 C55 -3.2(19) . . . . ? C43 C42 C56 C55 140.2(12) . . . . ? C41 C42 C56 C57 -145.0(10) . . . . ? C43 C42 C56 C57 -1.6(13) . . . . ? C55 C56 C57 C58 -4.1(17) . . . . ? C42 C56 C57 C58 141.0(11) . . . . ? C55 C56 C57 C44 -142.8(11) . . . . ? C42 C56 C57 C44 2.3(13) . . . . ? C45 C44 C57 C58 -2.3(17) . . . . ? C43 C44 C57 C58 -143.4(10) . . . . ? C45 C44 C57 C56 138.9(11) . . . . ? C43 C44 C57 C56 -2.1(12) . . . . ? C56 C57 C58 C47 -135.9(11) . . . . ? C44 C57 C58 C47 1.3(17) . . . . ? C56 C57 C58 C59 0.2(16) . . . . ? C44 C57 C58 C59 137.4(10) . . . . ? C46 C47 C58 C57 -0.4(16) . . . . ? C48 C47 C58 C57 140.8(11) . . . . ? C46 C47 C58 C59 -141.8(10) . . . . ? C48 C47 C58 C59 -0.5(10) . . . . ? C50 C49 C59 C60 4.3(15) . . . . ? C48 C49 C59 C60 -142.9(10) . . . . ? C50 C49 C59 C58 144.7(10) . . . . ? C48 C49 C59 C58 -2.5(12) . . . . ? C57 C58 C59 C60 1.8(15) . . . . ? C47 C58 C59 C60 144.3(10) . . . . ? C57 C58 C59 C49 -140.7(10) . . . . ? C47 C58 C59 C49 1.8(11) . . . . ? C49 C59 C60 C55 138.1(11) . . . . ? C58 C59 C60 C55 0.0(15) . . . . ? C49 C59 C60 C52 -3.2(14) . . . . ? C58 C59 C60 C52 -141.3(9) . . . . ? C56 C55 C60 C59 -4.2(17) . . . . ? C54 C55 C60 C59 -142.2(11) . . . . ? C56 C55 C60 C52 140.5(11) . . . . ? C54 C55 C60 C52 2.5(10) . . . . ? C53 C52 C60 C59 144.3(9) . . . . ? C51 C52 C60 C59 0.7(13) . . . . ? C53 C52 C60 C55 -1.4(11) . . . . ? C51 C52 C60 C55 -145.1(9) . . . . ? C1 N1 C61 S1 171(7) . . . . ? O3 O4 C62 C65 66.7(12) . . . . ? O3 O4 C62 C64 -57.4(11) . . . . ? O3 O4 C62 C63 -175.9(9) . . . . ? O5 O6 C66 C69 174.5(9) . . . . ? O5 O6 C66 C67 58.6(12) . . . . ? O5 O6 C66 C68 -65.0(11) . . . . ? O7 O8 C70 C72 -59.0(12) . . . . ? O7 O8 C70 C73 71.6(11) . . . . ? O7 O8 C70 C71 -175.6(8) . . . . ? O9 O10 C74 C76 176.3(9) . . . . ? O9 O10 C74 C75 -55.8(12) . . . . ? O9 O10 C74 C77 57.9(10) . . . . ? C81 O13 O14 C139 146.9(9) . . . . ? C85 O15 O16 C143 150.4(8) . . . . ? C96 O17 O18 C147 -138.7(8) . . . . ? C99 O19 O20 C151 -141.4(8) . . . . ? C83 O11 C78 N2 179.3(7) . . . . ? C83 O11 C78 C79 60.6(11) . . . . ? C83 O11 C78 C87 -63.4(10) . . . . ? C138 N2 C78 O11 -10.7(16) . . . . ? C138 N2 C78 C79 118.0(14) . . . . ? C138 N2 C78 C87 -135.3(14) . . . . ? O11 C78 C79 C80 -9.6(16) . . . . ? N2 C78 C79 C80 -127.2(11) . . . . ? C87 C78 C79 C80 122.0(12) . . . . ? O11 C78 C79 C89 -166.4(8) . . . . ? N2 C78 C79 C89 76.0(10) . . . . ? C87 C78 C79 C89 -34.9(10) . . . . ? C89 C79 C80 C92 -9.6(17) . . . . ? C78 C79 C80 C92 -162.6(9) . . . . ? C89 C79 C80 C81 145.8(13) . . . . ? C78 C79 C80 C81 -7(2) . . . . ? O14 O13 C81 C82 37.4(12) . . . . ? O14 O13 C81 C94 157.7(9) . . . . ? O14 O13 C81 C80 -87.4(11) . . . . ? C79 C80 C81 O13 104.5(14) . . . . ? C92 C80 C81 O13 -98.5(10) . . . . ? C79 C80 C81 C82 -22.5(18) . . . . ? C92 C80 C81 C82 134.5(10) . . . . ? C79 C80 C81 C94 -138.7(13) . . . . ? C92 C80 C81 C94 18.3(11) . . . . ? O13 C81 C82 C97 108.6(12) . . . . ? C94 C81 C82 C97 -10.3(16) . . . . ? C80 C81 C82 C97 -122.6(11) . . . . ? O13 C81 C82 C83 -84.6(16) . . . . ? C94 C81 C82 C83 156.5(10) . . . . ? C80 C81 C82 C83 44.2(17) . . . . ? C78 O11 C83 O12 -176.4(7) . . . . ? C78 O11 C83 C84 65.2(11) . . . . ? C78 O11 C83 C82 -61.1(12) . . . . ? C97 C82 C83 O11 164.5(9) . . . . ? C81 C82 C83 O11 -4.1(18) . . . . ? C97 C82 C83 O12 -82.9(9) . . . . ? C81 C82 C83 O12 108.5(13) . . . . ? C97 C82 C83 C84 31.4(11) . . . . ? C81 C82 C83 C84 -137.2(13) . . . . ? O11 C83 C84 C98 -163.9(8) . . . . ? O12 C83 C84 C98 81.4(9) . . . . ? C82 C83 C84 C98 -31.4(10) . . . . ? O11 C83 C84 C85 -1.0(15) . . . . ? O12 C83 C84 C85 -115.7(12) . . . . ? C82 C83 C84 C85 131.5(11) . . . . ? C98 C84 C85 O15 -112.9(10) . . . . ? C83 C84 C85 O15 86.4(13) . . . . ? C98 C84 C85 C101 9.6(13) . . . . ? C83 C84 C85 C101 -151.0(10) . . . . ? C98 C84 C85 C86 120.1(11) . . . . ? C83 C84 C85 C86 -40.6(14) . . . . ? O16 O15 C85 C84 -67.8(10) . . . . ? O16 O15 C85 C101 166.6(7) . . . . ? O16 O15 C85 C86 60.1(9) . . . . ? C84 C85 C86 C87 24.4(16) . . . . ? O15 C85 C86 C87 -107.6(13) . . . . ? C101 C85 C86 C87 142.2(12) . . . . ? C84 C85 C86 C103 -135.8(9) . . . . ? O15 C85 C86 C103 92.2(9) . . . . ? C101 C85 C86 C103 -18.0(10) . . . . ? C103 C86 C87 C88 13.0(16) . . . . ? C85 C86 C87 C88 -146.0(11) . . . . ? C103 C86 C87 C78 160.7(9) . . . . ? C85 C86 C87 C78 2(2) . . . . ? O11 C78 C87 C86 14.7(15) . . . . ? N2 C78 C87 C86 130.5(11) . . . . ? C79 C78 C87 C86 -119.0(12) . . . . ? O11 C78 C87 C88 167.5(7) . . . . ? N2 C78 C87 C88 -76.7(9) . . . . ? C79 C78 C87 C88 33.8(9) . . . . ? C86 C87 C88 C105 -11.9(17) . . . . ? C78 C87 C88 C105 -167.4(10) . . . . ? C86 C87 C88 C89 132.7(12) . . . . ? C78 C87 C88 C89 -22.8(11) . . . . ? C105 C88 C89 C79 145.4(11) . . . . ? C87 C88 C89 C79 0.7(12) . . . . ? C105 C88 C89 C90 -2.7(17) . . . . ? C87 C88 C89 C90 -147.3(11) . . . . ? C80 C79 C89 C88 -136.0(11) . . . . ? C78 C79 C89 C88 22.3(11) . . . . ? C80 C79 C89 C90 11.4(17) . . . . ? C78 C79 C89 C90 169.7(10) . . . . ? C88 C89 C90 C107 5.4(18) . . . . ? C79 C89 C90 C107 -139.3(12) . . . . ? C88 C89 C90 C91 137.0(11) . . . . ? C79 C89 C90 C91 -7.7(18) . . . . ? C89 C90 C91 C92 3.3(17) . . . . ? C107 C90 C91 C92 141.2(10) . . . . ? C89 C90 C91 C109 -144.2(10) . . . . ? C107 C90 C91 C109 -6.3(11) . . . . ? C109 C91 C92 C93 -2.2(15) . . . . ? C90 C91 C92 C93 -142.5(10) . . . . ? C109 C91 C92 C80 138.1(11) . . . . ? C90 C91 C92 C80 -2.1(16) . . . . ? C79 C80 C92 C91 5.0(17) . . . . ? C81 C80 C92 C91 -156.7(10) . . . . ? C79 C80 C92 C93 148.7(9) . . . . ? C81 C80 C92 C93 -13.0(12) . . . . ? C91 C92 C93 C94 147.7(9) . . . . ? C80 C92 C93 C94 2.0(12) . . . . ? C91 C92 C93 C111 0.4(13) . . . . ? C80 C92 C93 C111 -145.3(9) . . . . ? C92 C93 C94 C95 -140.7(10) . . . . ? C111 C93 C94 C95 6.7(13) . . . . ? C92 C93 C94 C81 10.1(11) . . . . ? C111 C93 C94 C81 157.5(8) . . . . ? O13 C81 C94 C95 -105.7(12) . . . . ? C82 C81 C94 C95 16.5(17) . . . . ? C80 C81 C94 C95 131.8(11) . . . . ? O13 C81 C94 C93 105.3(10) . . . . ? C82 C81 C94 C93 -132.6(9) . . . . ? C80 C81 C94 C93 -17.3(11) . . . . ? C93 C94 C95 C113 -1.8(15) . . . . ? C81 C94 C95 C113 -147.3(11) . . . . ? C93 C94 C95 C96 148.6(10) . . . . ? C81 C94 C95 C96 3.1(17) . . . . ? O18 O17 C96 C97 61.2(12) . . . . ? O18 O17 C96 C95 -67.2(11) . . . . ? O18 O17 C96 C115 -179.3(6) . . . . ? C94 C95 C96 O17 109.2(13) . . . . ? C113 C95 C96 O17 -97.3(13) . . . . ? C94 C95 C96 C97 -25.4(16) . . . . ? C113 C95 C96 C97 128.1(9) . . . . ? C94 C95 C96 C115 -134.5(11) . . . . ? C113 C95 C96 C115 18.9(10) . . . . ? C81 C82 C97 C96 -16.4(18) . . . . ? C83 C82 C97 C96 173.2(11) . . . . ? C81 C82 C97 C98 150.6(10) . . . . ? C83 C82 C97 C98 -19.8(10) . . . . ? O17 C96 C97 C82 -103.4(13) . . . . ? C95 C96 C97 C82 32.5(16) . . . . ? C115 C96 C97 C82 136.6(10) . . . . ? O17 C96 C97 C98 91.3(14) . . . . ? C95 C96 C97 C98 -132.8(9) . . . . ? C115 C96 C97 C98 -28.8(13) . . . . ? C85 C84 C98 C99 13.2(15) . . . . ? C83 C84 C98 C99 178.7(9) . . . . ? C85 C84 C98 C97 -145.7(9) . . . . ? C83 C84 C98 C97 19.9(11) . . . . ? C82 C97 C98 C84 0.5(12) . . . . ? C96 C97 C98 C84 168.1(10) . . . . ? C82 C97 C98 C99 -159.8(9) . . . . ? C96 C97 C98 C99 7.7(15) . . . . ? C84 C98 C99 C100 -24.9(14) . . . . ? C97 C98 C99 C100 131.7(9) . . . . ? C84 C98 C99 O19 106.9(11) . . . . ? C97 C98 C99 O19 -96.5(10) . . . . ? C84 C98 C99 C116 -137.6(10) . . . . ? C97 C98 C99 C116 19.0(13) . . . . ? O20 O19 C99 C98 -64.4(9) . . . . ? O20 O19 C99 C100 64.3(10) . . . . ? O20 O19 C99 C116 175.3(7) . . . . ? C98 C99 C100 C101 13.2(13) . . . . ? O19 C99 C100 C101 -116.1(10) . . . . ? C116 C99 C100 C101 131.9(9) . . . . ? C98 C99 C100 C118 -128.9(9) . . . . ? O19 C99 C100 C118 101.9(9) . . . . ? C116 C99 C100 C118 -10.1(10) . . . . ? C118 C100 C101 C102 -5.7(15) . . . . ? C99 C100 C101 C102 -145.1(10) . . . . ? C118 C100 C101 C85 147.4(10) . . . . ? C99 C100 C101 C85 8.1(15) . . . . ? C84 C85 C101 C102 134.6(9) . . . . ? O15 C85 C101 C102 -95.7(9) . . . . ? C86 C85 C101 C102 17.3(10) . . . . ? C84 C85 C101 C100 -20.1(13) . . . . ? O15 C85 C101 C100 109.6(10) . . . . ? C86 C85 C101 C100 -137.4(10) . . . . ? C100 C101 C102 C120 0.7(16) . . . . ? C85 C101 C102 C120 -155.2(9) . . . . ? C100 C101 C102 C103 145.8(10) . . . . ? C85 C101 C102 C103 -10.1(11) . . . . ? C101 C102 C103 C104 -143.3(10) . . . . ? C120 C102 C103 C104 7.1(15) . . . . ? C101 C102 C103 C86 -2.2(11) . . . . ? C120 C102 C103 C86 148.2(8) . . . . ? C87 C86 C103 C104 -7.3(14) . . . . ? C85 C86 C103 C104 156.2(9) . . . . ? C87 C86 C103 C102 -150.3(9) . . . . ? C85 C86 C103 C102 13.3(10) . . . . ? C102 C103 C104 C122 -4.6(16) . . . . ? C86 C103 C104 C122 -139.7(10) . . . . ? C102 C103 C104 C105 135.4(10) . . . . ? C86 C103 C104 C105 0.3(13) . . . . ? C89 C88 C105 C106 0.7(18) . . . . ? C87 C88 C105 C106 141.7(11) . . . . ? C89 C88 C105 C104 -137.1(11) . . . . ? C87 C88 C105 C104 4.0(16) . . . . ? C103 C104 C105 C88 1.2(15) . . . . ? C122 C104 C105 C88 142.7(11) . . . . ? C103 C104 C105 C106 -146.0(9) . . . . ? C122 C104 C105 C106 -4.4(12) . . . . ? C88 C105 C106 C107 -1.4(16) . . . . ? C104 C105 C106 C107 143.8(9) . . . . ? C88 C105 C106 C123 -141.0(12) . . . . ? C104 C105 C106 C123 4.1(12) . . . . ? C123 C106 C107 C108 4.7(15) . . . . ? C105 C106 C107 C108 -135.9(12) . . . . ? C123 C106 C107 C90 144.4(11) . . . . ? C105 C106 C107 C90 3.8(13) . . . . ? C89 C90 C107 C108 140.4(11) . . . . ? C91 C90 C107 C108 4.6(12) . . . . ? C89 C90 C107 C106 -5.9(16) . . . . ? C91 C90 C107 C106 -141.6(9) . . . . ? C106 C107 C108 C109 141.2(11) . . . . ? C90 C107 C108 C109 -1.0(12) . . . . ? C106 C107 C108 C125 -2.3(15) . . . . ? C90 C107 C108 C125 -144.6(10) . . . . ? C107 C108 C109 C91 -3.2(13) . . . . ? C125 C108 C109 C91 137.9(10) . . . . ? C107 C108 C109 C110 -143.4(9) . . . . ? C125 C108 C109 C110 -2.3(14) . . . . ? C92 C91 C109 C108 -138.8(11) . . . . ? C90 C91 C109 C108 6.0(13) . . . . ? C92 C91 C109 C110 0.7(16) . . . . ? C90 C91 C109 C110 145.5(10) . . . . ? C108 C109 C110 C127 3.6(14) . . . . ? C91 C109 C110 C127 -133.9(12) . . . . ? C108 C109 C110 C111 140.0(10) . . . . ? C91 C109 C110 C111 2.5(14) . . . . ? C94 C93 C111 C112 -6.7(13) . . . . ? C92 C93 C111 C112 137.4(10) . . . . ? C94 C93 C111 C110 -141.4(9) . . . . ? C92 C93 C111 C110 2.8(13) . . . . ? C127 C110 C111 C112 -2.0(11) . . . . ? C109 C110 C111 C112 -144.1(9) . . . . ? C127 C110 C111 C93 137.9(9) . . . . ? C109 C110 C111 C93 -4.2(13) . . . . ? C93 C111 C112 C113 1.7(14) . . . . ? C110 C111 C112 C113 142.2(9) . . . . ? C93 C111 C112 C128 -139.1(9) . . . . ? C110 C111 C112 C128 1.3(10) . . . . ? C111 C112 C113 C114 -137.2(10) . . . . ? C128 C112 C113 C114 1.2(13) . . . . ? C111 C112 C113 C95 3.1(14) . . . . ? C128 C112 C113 C95 141.5(10) . . . . ? C94 C95 C113 C114 140.8(10) . . . . ? C96 C95 C113 C114 -13.7(12) . . . . ? C94 C95 C113 C112 -3.2(15) . . . . ? C96 C95 C113 C112 -157.6(9) . . . . ? C112 C113 C114 C130 -1.9(14) . . . . ? C95 C113 C114 C130 -145.2(10) . . . . ? C112 C113 C114 C115 144.2(9) . . . . ? C95 C113 C114 C115 0.9(12) . . . . ? C130 C114 C115 C116 4.1(15) . . . . ? C113 C114 C115 C116 -142.7(10) . . . . ? C130 C114 C115 C96 158.6(10) . . . . ? C113 C114 C115 C96 11.9(12) . . . . ? O17 C96 C115 C116 -99.9(11) . . . . ? C97 C96 C115 C116 27.0(14) . . . . ? C95 C96 C115 C116 134.2(10) . . . . ? O17 C96 C115 C114 107.3(9) . . . . ? C97 C96 C115 C114 -125.8(9) . . . . ? C95 C96 C115 C114 -18.5(10) . . . . ? C114 C115 C116 C117 -0.7(15) . . . . ? C96 C115 C116 C117 -150.7(11) . . . . ? C114 C115 C116 C99 147.9(10) . . . . ? C96 C115 C116 C99 -2.1(15) . . . . ? C98 C99 C116 C115 -22.1(13) . . . . ? C100 C99 C116 C115 -140.3(10) . . . . ? O19 C99 C116 C115 98.2(10) . . . . ? C98 C99 C116 C117 130.5(9) . . . . ? C100 C99 C116 C117 12.3(10) . . . . ? O19 C99 C116 C117 -109.2(9) . . . . ? C115 C116 C117 C118 142.2(11) . . . . ? C99 C116 C117 C118 -10.4(12) . . . . ? C115 C116 C117 C131 -4.1(16) . . . . ? C99 C116 C117 C131 -156.8(9) . . . . ? C116 C117 C118 C119 -144.4(11) . . . . ? C131 C117 C118 C119 1.0(18) . . . . ? C116 C117 C118 C100 3.9(13) . . . . ? C131 C117 C118 C100 149.3(10) . . . . ? C101 C100 C118 C119 9.4(16) . . . . ? C99 C100 C118 C119 153.0(10) . . . . ? C101 C100 C118 C117 -138.9(11) . . . . ? C99 C100 C118 C117 4.6(12) . . . . ? C117 C118 C119 C120 136.1(11) . . . . ? C100 C118 C119 C120 -7.8(16) . . . . ? C117 C118 C119 C133 3.2(18) . . . . ? C100 C118 C119 C133 -140.6(11) . . . . ? C101 C102 C120 C121 136.0(12) . . . . ? C103 C102 C120 C121 -8.9(14) . . . . ? C101 C102 C120 C119 1.1(14) . . . . ? C103 C102 C120 C119 -143.8(9) . . . . ? C118 C119 C120 C102 2.5(13) . . . . ? C133 C119 C120 C102 143.1(9) . . . . ? C118 C119 C120 C121 -139.9(10) . . . . ? C133 C119 C120 C121 0.7(12) . . . . ? C102 C120 C121 C122 8.5(16) . . . . ? C119 C120 C121 C122 145.4(10) . . . . ? C102 C120 C121 C134 -136.6(11) . . . . ? C119 C120 C121 C134 0.3(13) . . . . ? C134 C121 C122 C104 137.1(12) . . . . ? C120 C121 C122 C104 -5.1(16) . . . . ? C134 C121 C122 C123 1.6(17) . . . . ? C120 C121 C122 C123 -140.6(11) . . . . ? C103 C104 C122 C121 3.5(15) . . . . ? C105 C104 C122 C121 -137.4(11) . . . . ? C103 C104 C122 C123 144.2(10) . . . . ? C105 C104 C122 C123 3.3(12) . . . . ? C107 C106 C123 C124 -7.1(16) . . . . ? C105 C106 C123 C124 133.4(12) . . . . ? C107 C106 C123 C122 -143.0(9) . . . . ? C105 C106 C123 C122 -2.4(13) . . . . ? C121 C122 C123 C106 140.9(11) . . . . ? C104 C122 C123 C106 -0.6(12) . . . . ? C121 C122 C123 C124 1.2(17) . . . . ? C104 C122 C123 C124 -140.4(10) . . . . ? C106 C123 C124 C135 -133.0(13) . . . . ? C122 C123 C124 C135 -1.7(18) . . . . ? C106 C123 C124 C125 7.1(17) . . . . ? C122 C123 C124 C125 138.4(10) . . . . ? C135 C124 C125 C108 139.9(11) . . . . ? C123 C124 C125 C108 -4.4(16) . . . . ? C135 C124 C125 C126 -2.9(12) . . . . ? C123 C124 C125 C126 -147.2(10) . . . . ? C109 C108 C125 C124 -136.0(11) . . . . ? C107 C108 C125 C124 2.1(15) . . . . ? C109 C108 C125 C126 3.1(14) . . . . ? C107 C108 C125 C126 141.2(10) . . . . ? C124 C125 C126 C127 139.8(10) . . . . ? C108 C125 C126 C127 -5.1(14) . . . . ? C124 C125 C126 C136 2.5(11) . . . . ? C108 C125 C126 C136 -142.4(8) . . . . ? C125 C126 C127 C110 6.4(15) . . . . ? C136 C126 C127 C110 139.1(10) . . . . ? C125 C126 C127 C128 -136.7(11) . . . . ? C136 C126 C127 C128 -4.1(15) . . . . ? C109 C110 C127 C126 -5.7(16) . . . . ? C111 C110 C127 C126 -145.3(10) . . . . ? C109 C110 C127 C128 141.6(10) . . . . ? C111 C110 C127 C128 2.0(11) . . . . ? C126 C127 C128 C129 3.0(16) . . . . ? C110 C127 C128 C129 -143.6(10) . . . . ? C126 C127 C128 C112 145.5(10) . . . . ? C110 C127 C128 C112 -1.2(11) . . . . ? C111 C112 C128 C129 140.9(10) . . . . ? C113 C112 C128 C129 -1.5(14) . . . . ? C111 C112 C128 C127 -0.2(11) . . . . ? C113 C112 C128 C127 -142.5(9) . . . . ? C127 C128 C129 C137 -1.5(15) . . . . ? C112 C128 C129 C137 -137.8(10) . . . . ? C127 C128 C129 C130 138.5(10) . . . . ? C112 C128 C129 C130 2.2(14) . . . . ? C113 C114 C130 C129 2.6(15) . . . . ? C115 C114 C130 C129 -139.9(10) . . . . ? C113 C114 C130 C131 140.1(10) . . . . ? C115 C114 C130 C131 -2.4(15) . . . . ? C128 C129 C130 C114 -2.7(14) . . . . ? C137 C129 C130 C114 141.7(10) . . . . ? C128 C129 C130 C131 -144.4(9) . . . . ? C137 C129 C130 C131 0.1(11) . . . . ? C116 C117 C131 C130 5.6(15) . . . . ? C118 C117 C131 C130 -137.5(11) . . . . ? C116 C117 C131 C132 140.2(11) . . . . ? C118 C117 C131 C132 -2.9(17) . . . . ? C114 C130 C131 C117 -2.4(15) . . . . ? C129 C130 C131 C117 139.9(11) . . . . ? C114 C130 C131 C132 -142.4(10) . . . . ? C129 C130 C131 C132 -0.1(11) . . . . ? C117 C131 C132 C137 -140.0(10) . . . . ? C130 C131 C132 C137 0.0(11) . . . . ? C117 C131 C132 C133 0.6(16) . . . . ? C130 C131 C132 C133 140.6(10) . . . . ? C137 C132 C133 C134 0.4(16) . . . . ? C131 C132 C133 C134 -137.2(11) . . . . ? C137 C132 C133 C119 140.7(10) . . . . ? C131 C132 C133 C119 3.2(16) . . . . ? C118 C119 C133 C134 138.1(12) . . . . ? C120 C119 C133 C134 -1.6(13) . . . . ? C118 C119 C133 C132 -5.2(18) . . . . ? C120 C119 C133 C132 -144.9(10) . . . . ? C122 C121 C134 C135 -4(2) . . . . ? C120 C121 C134 C135 140.8(12) . . . . ? C122 C121 C134 C133 -146.2(11) . . . . ? C120 C121 C134 C133 -1.3(14) . . . . ? C132 C133 C134 C135 -0.6(17) . . . . ? C119 C133 C134 C135 -142.0(11) . . . . ? C132 C133 C134 C121 143.3(11) . . . . ? C119 C133 C134 C121 1.8(14) . . . . ? C125 C124 C135 C134 -142.5(12) . . . . ? C123 C124 C135 C134 -0.5(18) . . . . ? C125 C124 C135 C136 2.2(13) . . . . ? C123 C124 C135 C136 144.3(11) . . . . ? C121 C134 C135 C124 4(2) . . . . ? C133 C134 C135 C124 140.9(12) . . . . ? C121 C134 C135 C136 -138.8(12) . . . . ? C133 C134 C135 C136 -1.5(17) . . . . ? C124 C135 C136 C137 -141.3(11) . . . . ? C134 C135 C136 C137 4.0(16) . . . . ? C124 C135 C136 C126 -0.5(11) . . . . ? C134 C135 C136 C126 144.8(10) . . . . ? C127 C126 C136 C137 3.8(14) . . . . ? C125 C126 C136 C137 142.5(9) . . . . ? C127 C126 C136 C135 -139.9(10) . . . . ? C125 C126 C136 C135 -1.2(10) . . . . ? C135 C136 C137 C132 -4.2(15) . . . . ? C126 C136 C137 C132 -139.9(10) . . . . ? C135 C136 C137 C129 133.3(11) . . . . ? C126 C136 C137 C129 -2.4(14) . . . . ? C131 C132 C137 C136 143.1(10) . . . . ? C133 C132 C137 C136 1.9(15) . . . . ? C131 C132 C137 C129 0.0(11) . . . . ? C133 C132 C137 C129 -141.1(10) . . . . ? C128 C129 C137 C136 1.4(15) . . . . ? C130 C129 C137 C136 -142.1(10) . . . . ? C128 C129 C137 C132 143.4(10) . . . . ? C130 C129 C137 C132 -0.1(11) . . . . ? C78 N2 C138 S2 -143(15) . . . . ? O13 O14 C139 C141 -64.2(13) . . . . ? O13 O14 C139 C140 177.9(9) . . . . ? O13 O14 C139 C142 55.8(11) . . . . ? O15 O16 C143 C145 64.0(10) . . . . ? O15 O16 C143 C144 -66.5(9) . . . . ? O15 O16 C143 C146 -178.3(7) . . . . ? O17 O18 C147 C150 53.5(11) . . . . ? O17 O18 C147 C148 171.3(8) . . . . ? O17 O18 C147 C149 -66.5(11) . . . . ? O19 O20 C151 C154 68.5(10) . . . . ? O19 O20 C151 C152 -176.9(8) . . . . ? O19 O20 C151 C153 -56.7(10) . . . . ? F1S C1S C2S F2S -1.8(14) . . . . ? C6S C1S C2S F2S -175.8(12) . . . . ? F1S C1S C2S C3S 174.0(14) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? F2S C2S C3S F3S -8.2(14) . . . . ? C1S C2S C3S F3S 175.8(14) . . . . ? F2S C2S C3S C4S 175.9(12) . . . . ? C1S C2S C3S C4S 0.0 . . . . ? F3S C3S C4S F4S -0.2(15) . . . . ? C2S C3S C4S F4S 175.5(14) . . . . ? F3S C3S C4S C5S -175.7(14) . . . . ? C2S C3S C4S C5S 0.0 . . . . ? F4S C4S C5S F5S 1.9(15) . . . . ? C3S C4S C5S F5S 177.3(11) . . . . ? F4S C4S C5S C6S -175.4(15) . . . . ? C3S C4S C5S C6S 0.0 . . . . ? F5S C5S C6S F6S 7.0(14) . . . . ? C4S C5S C6S F6S -175.5(13) . . . . ? F5S C5S C6S C1S -177.4(11) . . . . ? C4S C5S C6S C1S 0.0 . . . . ? F1S C1S C6S F6S 1.2(14) . . . . ? C2S C1S C6S F6S 175.3(13) . . . . ? F1S C1S C6S C5S -174.0(14) . . . . ? C2S C1S C6S C5S 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 24.11 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.528 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.077