# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email niwasawa@chem.titech.ac.jp _publ_contact_author_name 'Nobuharu Iwasawa' loop_ _publ_author_name N.Iwasawa H.Takahagi K.Ono K.Fujii H.Uekusa data_new _database_code_depnum_ccdc_archive 'CCDC 825696' #TrackingRef '5392_web_deposit_cif_file_0_KotaroFujii_1305252419.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C 78 H60 B4 F12 O8 S4, 6 (C7 H8)' _chemical_formula_sum 'C120 H108 B4 F12 O8 S4' _chemical_melting_point ? _exptl_crystal_description platelet _exptl_crystal_colour colorless _diffrn_ambient_temperature 173(2) _chemical_formula_weight 2077.54 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' B B 0.0013 0.0007 '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 b c n' _symmetry_int_tables_number 60 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 17.2237(16) _cell_length_b 28.777(2) _cell_length_c 22.1354(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10971.2(16) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 81396 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 25.35 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4336 _exptl_absorpt_coefficient_mu 0.163 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9681 _exptl_absorpt_correction_T_max 0.9919 _exptl_absorpt_process_details 'absorption was corrected by ABSCOR' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_source 'rotating anode X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID IP area detector system' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81396 _diffrn_reflns_av_R_equivalents 0.0956 _diffrn_reflns_av_sigmaI/netI 0.0640 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.35 _reflns_number_total 10023 _reflns_number_gt 5628 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998) ' _computing_data_reduction 'PROCESS-AUTO (Rigaku, 1998) ' _computing_structure_solution 'SHELXS (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _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^)+(0.2000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10023 _refine_ls_number_parameters 581 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.2206 _refine_ls_R_factor_gt 0.1806 _refine_ls_wR_factor_ref 0.5125 _refine_ls_wR_factor_gt 0.4902 _refine_ls_goodness_of_fit_ref 1.808 _refine_ls_restrained_S_all 3.269 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.1200(8) -0.3066(4) 0.0460(7) 0.085(4) Uani 1 1 d . . . C3 C 0.1858(8) -0.3322(4) 0.0492(6) 0.081(3) Uani 1 1 d . . . C4 C 0.1738(8) -0.3809(4) 0.0616(6) 0.080(3) Uani 1 1 d . . . C5 C 0.2257(8) -0.4183(4) 0.0699(7) 0.083(4) Uani 1 1 d . . . H5 H 0.2801 -0.4134 0.0669 0.100 Uiso 1 1 calc R . . C6 C 0.1978(8) -0.4614(4) 0.0822(7) 0.086(4) Uani 1 1 d . . . H6 H 0.2339 -0.4858 0.0887 0.103 Uiso 1 1 calc R . . C7 C 0.1167(8) -0.4718(4) 0.0859(7) 0.085(4) Uani 1 1 d . . . C8 C 0.0650(8) -0.4355(5) 0.0771(7) 0.090(4) Uani 1 1 d . . . H8 H 0.0108 -0.4414 0.0785 0.108 Uiso 1 1 calc R . . C9 C 0.0911(8) -0.3901(4) 0.0660(6) 0.083(4) Uani 1 1 d . . . C10 C 0.1097(9) -0.2570(5) 0.0328(9) 0.100(4) Uani 1 1 d . . . H10A H 0.0542 -0.2494 0.0332 0.151 Uiso 1 1 calc R . . H10B H 0.1314 -0.2500 -0.0071 0.151 Uiso 1 1 calc R . . H10C H 0.1365 -0.2385 0.0636 0.151 Uiso 1 1 calc R . . C11 C 0.2638(7) -0.3117(4) 0.0367(7) 0.081(4) Uani 1 1 d . . . C12 C 0.3048(9) -0.3215(6) -0.0190(9) 0.100(4) Uani 1 1 d . . . C13 C 0.3828(10) -0.2945(6) -0.0146(10) 0.112(5) Uani 1 1 d . . . C14 C 0.3769(10) -0.2675(6) 0.0388(9) 0.107(5) Uani 1 1 d . . . C15 C 0.3022(8) -0.2799(4) 0.0701(7) 0.082(4) Uani 1 1 d . . . C17 C 0.2830(10) -0.2857(6) 0.1824(7) 0.100(4) Uani 1 1 d . . . C18 C 0.2803(8) -0.2616(5) 0.1286(7) 0.084(4) Uani 1 1 d . . . C19 C 0.2598(8) -0.2124(5) 0.1403(7) 0.083(4) Uani 1 1 d . . . C20 C 0.2524(8) -0.1766(5) 0.0990(7) 0.091(4) Uani 1 1 d . . . H20 H 0.2635 -0.1819 0.0576 0.109 Uiso 1 1 calc R . . C21 C 0.2284(8) -0.1325(5) 0.1185(7) 0.086(4) Uani 1 1 d . . . H21 H 0.2201 -0.1085 0.0897 0.103 Uiso 1 1 calc R . . C22 C 0.2168(8) -0.1237(5) 0.1793(7) 0.083(4) Uani 1 1 d . . . C23 C 0.2266(9) -0.1594(5) 0.2210(7) 0.090(4) Uani 1 1 d . . . H23 H 0.2198 -0.1538 0.2630 0.108 Uiso 1 1 calc R . . C24 C 0.2466(8) -0.2035(5) 0.2002(7) 0.087(4) Uani 1 1 d . . . C25 C 0.3008(11) -0.3364(5) 0.1888(9) 0.110(5) Uani 1 1 d . . . H25A H 0.2976 -0.3453 0.2314 0.165 Uiso 1 1 calc R . . H25B H 0.3533 -0.3425 0.1737 0.165 Uiso 1 1 calc R . . H25C H 0.2632 -0.3545 0.1654 0.165 Uiso 1 1 calc R . . C28 C 0.2003(9) -0.0092(5) 0.2627(7) 0.093(4) Uani 1 1 d . . . H28 H 0.2505 0.0081 0.2642 0.111 Uiso 1 1 calc R . . C29 C 0.1463(9) 0.0046(6) 0.3152(8) 0.100(5) Uani 1 1 d . . . C31 C -0.0059(9) 0.0040(5) 0.3129(6) 0.089(4) Uani 1 1 d D . . C30 C 0.0663(8) 0.0035(4) 0.2852(7) 0.084(4) Uani 1 1 d D . . C32 C 0.0725(8) 0.0029(4) 0.2231(6) 0.077(3) Uani 1 1 d D . . C33 C 0.1563(9) 0.0003(5) 0.2040(6) 0.087(4) Uani 1 1 d . . . H33 H 0.1738 0.0299 0.1847 0.105 Uiso 1 1 calc R . . C35 C 0.1532(11) -0.0276(9) 0.3707(7) 0.133(7) Uani 1 1 d . . . H35A H 0.2054 -0.0249 0.3879 0.200 Uiso 1 1 calc R . . H35B H 0.1439 -0.0598 0.3583 0.200 Uiso 1 1 calc R . . H35C H 0.1147 -0.0185 0.4011 0.200 Uiso 1 1 calc R . . C36 C 0.1654(10) 0.0546(7) 0.3328(10) 0.129(7) Uani 1 1 d . . . H36A H 0.2163 0.0555 0.3526 0.193 Uiso 1 1 calc R . . H36B H 0.1257 0.0662 0.3606 0.193 Uiso 1 1 calc R . . H36C H 0.1666 0.0740 0.2965 0.193 Uiso 1 1 calc R . . C39 C 0.0770(7) -0.5953(4) 0.1360(6) 0.079(3) Uani 1 1 d . . . H39 H 0.1027 -0.6254 0.1258 0.095 Uiso 1 1 calc R . . C40 C 0.0442(7) -0.5954(4) 0.1972(6) 0.069(3) Uani 1 1 d D . . C41 C 0.0805(7) -0.5951(4) 0.2519(6) 0.075(3) Uani 1 1 d D . . C42 C -0.0379(7) -0.5953(4) 0.1939(6) 0.072(3) Uani 1 1 d . . . C43 C -0.0670(8) -0.5971(4) 0.1306(7) 0.081(4) Uani 1 1 d . . . C44 C 0.0065(8) -0.5850(4) 0.0943(7) 0.084(4) Uani 1 1 d . . . H44 H 0.0094 -0.6038 0.0563 0.101 Uiso 1 1 calc R . . C46 C -0.0930(10) -0.6470(5) 0.1143(8) 0.104(5) Uani 1 1 d . . . H46A H -0.1403 -0.6547 0.1367 0.156 Uiso 1 1 calc R . . H46B H -0.0518 -0.6690 0.1250 0.156 Uiso 1 1 calc R . . H46C H -0.1033 -0.6488 0.0708 0.156 Uiso 1 1 calc R . . C47 C -0.1347(9) -0.5653(6) 0.1180(7) 0.100(4) Uani 1 1 d . . . H47A H -0.1200 -0.5332 0.1273 0.149 Uiso 1 1 calc R . . H47B H -0.1789 -0.5744 0.1432 0.149 Uiso 1 1 calc R . . H47C H -0.1492 -0.5676 0.0753 0.149 Uiso 1 1 calc R . . B26 B 0.2002(9) -0.0728(7) 0.2017(9) 0.092(5) Uani 1 1 d . . . B37 B 0.0866(9) -0.5225(5) 0.0984(7) 0.078(4) Uani 1 1 d . . . O27 O 0.2127(6) -0.0590(3) 0.2600(5) 0.090(3) Uani 1 1 d . . . O34 O 0.1720(6) -0.0390(3) 0.1660(4) 0.088(3) Uani 1 1 d . . . O38 O 0.1296(5) -0.5550(3) 0.1265(4) 0.084(2) Uani 1 1 d . . . O45 O 0.0138(5) -0.5352(3) 0.0813(4) 0.086(3) Uani 1 1 d . . . F1 F 0.3722(10) -0.2212(4) 0.0161(8) 0.184(7) Uani 1 1 d . . . F2 F 0.4357(7) -0.2654(9) 0.0742(7) 0.238(10) Uani 1 1 d . . . F3 F 0.4149(11) -0.2814(8) -0.0598(7) 0.226(10) Uani 1 1 d . . . F4 F 0.4374(9) -0.3317(7) 0.0027(15) 0.273(14) Uani 1 1 d . . . F5 F 0.2693(7) -0.3045(5) -0.0680(5) 0.138(4) Uani 1 1 d . . . F6 F 0.3167(8) -0.3674(3) -0.0323(6) 0.152(5) Uani 1 1 d . . . S1 S 0.0378(2) -0.34039(13) 0.05750(19) 0.0900(13) Uani 1 1 d . . . S16 S 0.2593(3) -0.25339(16) 0.2441(2) 0.1078(16) Uani 1 1 d . . . H41 H 0.1353(12) -0.597(5) 0.255(2) 0.12(5) Uiso 1 1 d D . . H31 H -0.010(3) 0.006(2) 0.3552(9) 0.14(7) Uiso 1 1 d D . . C1B C 0.5000 -0.2750(9) 0.2500 0.119(8) Uani 1 2 d S . . C2B C 0.5238(13) -0.2960(8) 0.1985(10) 0.130(6) Uani 1 1 d . . . C3B C 0.5238(15) -0.3475(9) 0.1978(11) 0.145(8) Uani 1 1 d . . . C4B C 0.5000 -0.3712(9) 0.2500 0.139(11) Uani 1 2 d S . . C5B C 0.5000 -0.2250(15) 0.2500 0.22(2) Uani 1 2 d S . . C1C C 0.128(6) -1.004(3) 0.560(7) 0.26(7) Uiso 0.25 1 d PD . . C2C C 0.0591(19) -1.0021(10) 0.5271(13) 0.165(9) Uiso 1 1 d D . . C3C C 0.021(2) -0.9601(11) 0.5187(16) 0.199(12) Uiso 1 1 d D . . C4C C 0.036(6) -0.9125(18) 0.544(4) 0.15(3) Uiso 0.25 1 d PD . . C5C C 0.054(2) -1.0434(14) 0.5184(16) 0.204(12) Uiso 1 1 d . . . C1D C -0.010(2) -0.3821(9) 0.243(2) 0.173(17) Uiso 0.50 1 d PG . . C2D C -0.0469(14) -0.4246(13) 0.251(2) 0.18(2) Uiso 0.50 1 d PG . . C3D C -0.001(2) -0.4654(9) 0.250(2) 0.150(11) Uiso 1 2 d SG . . C4D C 0.0763(19) -0.4637(8) 0.2434(16) 0.126(12) Uiso 0.50 1 d PG . . C5D C 0.1130(14) -0.4211(11) 0.2351(12) 0.210(13) Uiso 1 1 d G . . C6D C 0.070(2) -0.3803(7) 0.2349(17) 0.150(15) Uiso 0.50 1 d PG . . C1E C 0.0000 -0.1181(16) 0.2500 0.211(19) Uiso 1 2 d SD . . C2E C 0.009(2) -0.1423(14) 0.1961(13) 0.257(19) Uiso 1 1 d D . . C3E C 0.010(2) -0.1905(14) 0.1968(14) 0.30(2) Uiso 1 1 d D . . C4E C 0.0000 -0.215(2) 0.2500 0.34(4) Uiso 1 2 d SD . . C5E C 0.0000 -0.268(2) 0.2500 0.52(9) Uiso 1 2 d SD . . C1F C 0.2871(13) -0.1764(7) 0.8783(8) 0.249(16) Uiso 1 1 d G . . C2F C 0.2109(13) -0.1860(6) 0.8950(8) 0.150(7) Uiso 1 1 d G . . C3F C 0.1724(9) -0.1568(7) 0.9351(9) 0.205(12) Uiso 1 1 d G . . C4F C 0.2101(13) -0.1181(6) 0.9587(8) 0.151(8) Uiso 1 1 d G . . C5F C 0.2862(13) -0.1086(6) 0.9420(9) 0.210(13) Uiso 1 1 d G . . C6F C 0.3247(9) -0.1377(8) 0.9019(10) 0.172(9) Uiso 1 1 d G . . C7F C 0.335(2) -0.0659(10) 0.9540(14) 0.183(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C2 0.064(8) 0.073(7) 0.119(11) -0.011(7) 0.001(7) -0.009(6) C3 0.061(8) 0.077(7) 0.105(10) -0.003(6) -0.014(7) -0.009(6) C4 0.059(8) 0.087(8) 0.092(9) 0.002(6) -0.008(6) -0.015(6) C5 0.061(8) 0.080(8) 0.109(10) -0.003(7) 0.006(7) -0.009(6) C6 0.057(8) 0.086(8) 0.114(10) 0.003(7) -0.003(7) -0.012(6) C7 0.064(8) 0.076(7) 0.115(10) 0.002(7) -0.003(7) -0.010(6) C8 0.056(8) 0.087(8) 0.128(11) 0.008(7) -0.001(7) -0.022(6) C9 0.061(8) 0.089(8) 0.099(10) 0.002(7) -0.006(6) -0.001(6) C10 0.069(9) 0.091(9) 0.142(13) -0.005(8) -0.010(9) -0.005(7) C11 0.054(8) 0.084(8) 0.106(10) -0.002(7) 0.002(7) -0.011(6) C12 0.068(10) 0.109(11) 0.122(13) -0.006(9) -0.009(9) -0.015(8) C13 0.076(11) 0.107(11) 0.153(16) -0.010(11) 0.011(10) -0.016(9) C14 0.082(11) 0.106(11) 0.131(13) -0.016(10) 0.007(10) -0.033(8) C15 0.076(9) 0.071(7) 0.099(10) 0.006(6) -0.009(7) -0.003(6) C17 0.084(10) 0.112(11) 0.103(11) 0.012(9) -0.001(8) -0.020(8) C18 0.075(9) 0.083(8) 0.094(10) 0.000(7) -0.012(7) -0.002(6) C19 0.066(8) 0.096(9) 0.087(10) 0.005(7) -0.012(7) -0.004(6) C20 0.077(10) 0.108(11) 0.087(9) -0.006(8) -0.001(7) -0.017(7) C21 0.077(9) 0.087(9) 0.093(10) 0.001(7) -0.016(7) -0.004(7) C22 0.065(8) 0.092(9) 0.093(10) -0.004(7) -0.003(7) -0.003(6) C23 0.084(10) 0.101(10) 0.085(9) 0.002(8) -0.012(7) -0.010(7) C24 0.073(9) 0.095(10) 0.094(10) 0.010(8) -0.011(7) -0.005(7) C25 0.093(12) 0.094(10) 0.142(14) 0.018(9) -0.018(10) 0.000(8) C28 0.069(9) 0.090(9) 0.119(12) -0.019(7) 0.005(8) 0.000(7) C29 0.074(10) 0.116(11) 0.109(12) -0.038(9) 0.000(8) -0.010(8) C31 0.086(11) 0.099(10) 0.084(10) -0.006(7) 0.004(8) -0.003(7) C30 0.062(8) 0.086(8) 0.103(11) -0.012(7) -0.005(7) 0.007(6) C32 0.068(9) 0.078(7) 0.084(9) 0.006(6) -0.006(7) -0.003(6) C33 0.069(9) 0.100(9) 0.093(10) -0.003(7) 0.011(7) -0.004(7) C35 0.084(12) 0.23(2) 0.081(11) 0.011(12) -0.014(8) 0.036(13) C36 0.066(10) 0.150(15) 0.170(17) -0.062(13) -0.009(10) -0.003(10) C39 0.057(8) 0.077(7) 0.103(10) -0.008(6) 0.000(7) -0.003(6) C40 0.055(7) 0.062(6) 0.090(9) -0.002(5) 0.005(6) 0.000(5) C41 0.051(8) 0.077(7) 0.098(10) 0.000(6) 0.009(7) 0.000(5) C42 0.056(7) 0.061(6) 0.100(10) 0.003(6) 0.003(6) -0.007(5) C43 0.059(8) 0.086(8) 0.099(10) 0.002(7) 0.012(7) -0.012(6) C44 0.074(9) 0.073(7) 0.106(10) -0.010(7) 0.001(7) -0.009(6) C46 0.093(11) 0.106(10) 0.113(12) -0.023(8) -0.004(9) -0.017(8) C47 0.072(10) 0.133(12) 0.093(10) 0.001(8) -0.006(7) 0.003(8) B26 0.055(9) 0.124(13) 0.096(13) 0.015(10) -0.002(8) 0.001(9) B37 0.060(9) 0.081(8) 0.094(11) 0.006(7) -0.006(7) -0.007(7) O27 0.071(6) 0.104(7) 0.095(7) -0.012(5) -0.004(5) 0.010(5) O34 0.071(6) 0.097(6) 0.096(6) -0.004(5) 0.001(5) 0.003(5) O38 0.063(5) 0.082(5) 0.106(7) 0.000(4) 0.012(5) -0.012(4) O45 0.074(6) 0.074(5) 0.112(7) 0.009(4) 0.000(5) -0.013(4) F1 0.199(14) 0.117(8) 0.237(15) -0.025(8) 0.104(12) -0.048(8) F2 0.073(8) 0.49(3) 0.151(10) -0.027(14) -0.001(7) -0.105(13) F3 0.205(17) 0.30(2) 0.177(13) -0.070(13) 0.083(12) -0.160(17) F4 0.094(10) 0.211(16) 0.51(4) -0.15(2) -0.033(16) 0.042(11) F5 0.106(8) 0.194(11) 0.115(7) -0.007(7) 0.018(6) -0.008(7) F6 0.179(12) 0.086(6) 0.191(11) -0.038(6) 0.079(9) -0.026(6) S1 0.055(2) 0.087(2) 0.128(3) 0.0056(18) -0.0021(18) -0.0037(15) S16 0.113(4) 0.107(3) 0.104(3) 0.014(2) -0.013(2) -0.004(2) C1B 0.11(2) 0.100(17) 0.15(2) 0.000 -0.006(18) 0.000 C2B 0.106(14) 0.130(16) 0.155(18) 0.012(13) -0.002(12) 0.028(11) C3B 0.129(19) 0.15(2) 0.16(2) -0.004(14) -0.025(14) 0.018(14) C4B 0.12(2) 0.083(15) 0.21(4) 0.000 -0.02(2) 0.000 C5B 0.20(5) 0.13(3) 0.32(6) 0.000 0.01(4) 0.000 _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 C2 C3 1.353(19) . ? C2 C10 1.466(19) . ? C2 S1 1.738(13) . ? C3 C4 1.442(18) . ? C3 C11 1.495(18) . ? C4 C5 1.412(18) . ? C4 C9 1.454(19) . ? C5 C6 1.356(17) . ? C5 H5 0.9500 . ? C6 C7 1.431(19) . ? C6 H6 0.9500 . ? C7 C8 1.387(19) . ? C7 B37 1.573(19) . ? C8 C9 1.401(17) . ? C8 H8 0.9500 . ? C9 S1 1.711(14) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C15 1.348(18) . ? C11 C12 1.45(2) . ? C12 F5 1.34(2) . ? C12 F6 1.366(18) . ? C12 C13 1.56(2) . ? C13 F3 1.20(2) . ? C13 C14 1.42(3) . ? C13 F4 1.47(3) . ? C14 F2 1.28(2) . ? C14 F1 1.43(2) . ? C14 C15 1.50(2) . ? C15 C18 1.45(2) . ? C17 C18 1.38(2) . ? C17 C25 1.50(2) . ? C17 S16 1.702(18) . ? C18 C19 1.483(19) . ? C19 C24 1.37(2) . ? C19 C20 1.38(2) . ? C20 C21 1.40(2) . ? C20 H20 0.9500 . ? C21 C22 1.38(2) . ? C21 H21 0.9500 . ? C22 C23 1.39(2) . ? C22 B26 1.57(2) . ? C23 C24 1.39(2) . ? C23 H23 0.9500 . ? C24 S16 1.746(15) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C28 O27 1.450(17) . ? C28 C33 1.53(2) . ? C28 C29 1.54(2) . ? C28 H28 1.0000 . ? C29 C36 1.52(2) . ? C29 C30 1.53(2) . ? C29 C35 1.54(3) . ? C31 C30 1.39(2) . ? C31 C32 1.40(2) 4 ? C31 H31 0.943(17) . ? C30 C32 1.380(19) . ? C32 C31 1.40(2) 4 ? C32 C33 1.51(2) . ? C33 O34 1.435(16) . ? C33 H33 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C39 C40 1.468(18) . ? C39 O38 1.486(14) . ? C39 C44 1.553(19) . ? C39 H39 1.0000 . ? C40 C41 1.365(17) . ? C40 C42 1.416(18) . ? C41 C42 1.405(18) 4 ? C41 H41 0.946(17) . ? C42 C41 1.405(18) 4 ? C42 C43 1.490(19) . ? C43 C47 1.51(2) . ? C43 C44 1.539(19) . ? C43 C46 1.544(18) . ? C44 O45 1.467(15) . ? C44 H44 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? B26 O34 1.344(19) . ? B26 O27 1.37(2) . ? B37 O38 1.344(17) . ? B37 O45 1.362(17) . ? C1B C2B 1.35(2) . ? C1B C2B 1.35(2) 4_655 ? C1B C5B 1.44(5) . ? C2B C3B 1.48(3) . ? C3B C4B 1.40(3) . ? C4B C3B 1.40(3) 4_655 ? C1C C2C 1.391(18) . ? C1C C5C 1.93(8) . ? C2C C5C 1.21(4) . ? C2C C3C 1.386(17) . ? C2C C3C 2.03(5) 5_536 ? C3C C4C 1.502(18) . ? C3C C5C 1.53(5) 5_536 ? C3C C2C 2.03(5) 5_536 ? C5C C3C 1.53(5) 5_536 ? C1D C1D 0.47(9) 4 ? C1D C6D 1.14(7) 4 ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C1D C2D 1.58(3) 4 ? C2D C5D 1.18(5) 4 ? C2D C4D 1.24(3) 4 ? C2D C6D 1.37(3) 4 ? C2D C3D 1.4174 . ? C2D C3D 1.43(4) 4 ? C2D C1D 1.58(4) 4 ? C2D C2D 1.62(5) 4 ? C3D C3D 0.03(8) 4 ? C3D C4D 1.31(7) 4 ? C3D C4D 1.3382 . ? C3D C2D 1.43(3) 4 ? C4D C2D 1.237(19) 4 ? C4D C3D 1.31(7) 4 ? C4D C5D 1.3900 . ? C5D C2D 1.18(5) 4 ? C5D C6D 1.3900 . ? C6D C1D 1.14(7) 4 ? C6D C2D 1.368(16) 4 ? C1E C2E 1.391(17) . ? C1E C2E 1.391(17) 4 ? C2E C3E 1.385(17) . ? C3E C4E 1.386(13) . ? C4E C3E 1.386(13) 4 ? C4E C5E 1.507(19) . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? C5F C7F 1.51(3) . ? 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 C3 C2 C10 130.0(13) . . ? C3 C2 S1 111.6(9) . . ? C10 C2 S1 118.3(11) . . ? C2 C3 C4 114.9(12) . . ? C2 C3 C11 121.8(12) . . ? C4 C3 C11 123.2(12) . . ? C5 C4 C3 132.5(12) . . ? C5 C4 C9 118.2(11) . . ? C3 C4 C9 109.3(12) . . ? C6 C5 C4 120.0(13) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C7 123.2(13) . . ? C5 C6 H6 118.4 . . ? C7 C6 H6 118.4 . . ? C8 C7 C6 117.5(11) . . ? C8 C7 B37 120.8(12) . . ? C6 C7 B37 121.7(12) . . ? C7 C8 C9 121.3(13) . . ? C7 C8 H8 119.3 . . ? C9 C8 H8 119.3 . . ? C8 C9 C4 119.8(12) . . ? C8 C9 S1 128.8(11) . . ? C4 C9 S1 111.4(10) . . ? C2 C10 H10A 109.5 . . ? C2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C15 C11 C12 111.1(12) . . ? C15 C11 C3 127.4(13) . . ? C12 C11 C3 121.2(12) . . ? F5 C12 F6 104.4(14) . . ? F5 C12 C11 113.3(14) . . ? F6 C12 C11 116.4(14) . . ? F5 C12 C13 105.2(15) . . ? F6 C12 C13 111.5(14) . . ? C11 C12 C13 105.6(14) . . ? F3 C13 C14 123.7(17) . . ? F3 C13 F4 99(2) . . ? C14 C13 F4 103.2(19) . . ? F3 C13 C12 120.0(19) . . ? C14 C13 C12 105.3(16) . . ? F4 C13 C12 101.7(14) . . ? F2 C14 C13 118.6(18) . . ? F2 C14 F1 102.4(16) . . ? C13 C14 F1 102.9(16) . . ? F2 C14 C15 113.9(16) . . ? C13 C14 C15 108.4(13) . . ? F1 C14 C15 109.7(14) . . ? C11 C15 C18 127.6(13) . . ? C11 C15 C14 109.1(13) . . ? C18 C15 C14 123.2(12) . . ? C18 C17 C25 125.4(15) . . ? C18 C17 S16 114.2(12) . . ? C25 C17 S16 120.4(12) . . ? C17 C18 C15 125.4(13) . . ? C17 C18 C19 109.8(13) . . ? C15 C18 C19 124.5(12) . . ? C24 C19 C20 119.1(14) . . ? C24 C19 C18 112.7(12) . . ? C20 C19 C18 128.2(14) . . ? C19 C20 C21 119.9(14) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C22 C21 C20 120.5(13) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 119.4(13) . . ? C21 C22 B26 120.3(13) . . ? C23 C22 B26 120.0(14) . . ? C22 C23 C24 118.9(14) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C19 C24 C23 122.0(13) . . ? C19 C24 S16 111.5(11) . . ? C23 C24 S16 126.6(12) . . ? C17 C25 H25A 109.5 . . ? C17 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C17 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O27 C28 C33 102.4(11) . . ? O27 C28 C29 112.1(13) . . ? C33 C28 C29 107.2(12) . . ? O27 C28 H28 111.6 . . ? C33 C28 H28 111.6 . . ? C29 C28 H28 111.6 . . ? C36 C29 C30 109.1(13) . . ? C36 C29 C28 107.9(14) . . ? C30 C29 C28 102.2(12) . . ? C36 C29 C35 110.2(16) . . ? C30 C29 C35 113.7(14) . . ? C28 C29 C35 113.4(14) . . ? C30 C31 C32 119.1(13) . 4 ? C30 C31 H31 121(3) . . ? C32 C31 H31 120(3) 4 . ? C32 C30 C31 120.6(13) . . ? C32 C30 C29 111.2(13) . . ? C31 C30 C29 128.1(14) . . ? C30 C32 C31 120.3(13) . 4 ? C30 C32 C33 110.8(12) . . ? C31 C32 C33 128.9(13) 4 . ? O34 C33 C32 112.7(11) . . ? O34 C33 C28 105.3(11) . . ? C32 C33 C28 104.2(11) . . ? O34 C33 H33 111.4 . . ? C32 C33 H33 111.4 . . ? C28 C33 H33 111.4 . . ? C29 C35 H35A 109.5 . . ? C29 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C29 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C29 C36 H36A 109.5 . . ? C29 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C29 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C40 C39 O38 111.6(10) . . ? C40 C39 C44 104.3(11) . . ? O38 C39 C44 104.2(10) . . ? C40 C39 H39 112.1 . . ? O38 C39 H39 112.1 . . ? C44 C39 H39 112.1 . . ? C41 C40 C42 120.2(12) . . ? C41 C40 C39 130.0(11) . . ? C42 C40 C39 109.8(11) . . ? C40 C41 C42 121.2(11) . 4 ? C40 C41 H41 121(3) . . ? C42 C41 H41 118(3) 4 . ? C41 C42 C40 118.6(12) 4 . ? C41 C42 C43 128.9(11) 4 . ? C40 C42 C43 112.5(11) . . ? C42 C43 C47 114.3(11) . . ? C42 C43 C44 102.0(11) . . ? C47 C43 C44 113.7(12) . . ? C42 C43 C46 110.4(11) . . ? C47 C43 C46 107.2(12) . . ? C44 C43 C46 109.1(12) . . ? O45 C44 C43 113.1(11) . . ? O45 C44 C39 103.6(10) . . ? C43 C44 C39 106.9(11) . . ? O45 C44 H44 111.0 . . ? C43 C44 H44 111.0 . . ? C39 C44 H44 111.0 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C43 C47 H47A 109.5 . . ? C43 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C43 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? O34 B26 O27 113.7(15) . . ? O34 B26 C22 123.6(15) . . ? O27 B26 C22 122.7(14) . . ? O38 B37 O45 116.7(12) . . ? O38 B37 C7 123.0(12) . . ? O45 B37 C7 120.3(12) . . ? B26 O27 C28 107.6(12) . . ? B26 O34 C33 107.1(13) . . ? B37 O38 C39 105.8(10) . . ? B37 O45 C44 106.7(10) . . ? C9 S1 C2 92.7(7) . . ? C17 S16 C24 91.9(8) . . ? C2B C1B C2B 127(3) . 4_655 ? C2B C1B C5B 116.6(14) . . ? C2B C1B C5B 116.6(14) 4_655 . ? C1B C2B C3B 117(2) . . ? C4B C3B C2B 118(2) . . ? C3B C4B C3B 122(3) 4_655 . ? C2C C1C C5C 38(2) . . ? C5C C2C C3C 143(4) . . ? C5C C2C C1C 96(5) . . ? C3C C2C C1C 121(3) . . ? C5C C2C C3C 49(2) . 5_536 ? C3C C2C C3C 95(3) . 5_536 ? C1C C2C C3C 145(4) . 5_536 ? C2C C3C C4C 132(5) . . ? C2C C3C C5C 122(3) . 5_536 ? C4C C3C C5C 106(5) . 5_536 ? C2C C3C C2C 85(3) . 5_536 ? C4C C3C C2C 142(5) . 5_536 ? C5C C3C C2C 36.4(17) 5_536 5_536 ? C2C C5C C3C 95(3) . 5_536 ? C2C C5C C1C 46(3) . . ? C3C C5C C1C 141(3) 5_536 . ? C1D C1D C6D 113(10) 4 4 ? C1D C1D C2D 105(4) 4 . ? C6D C1D C2D 64.7(6) 4 . ? C1D C1D C6D 49(9) 4 . ? C6D C1D C6D 161(7) 4 . ? C2D C1D C6D 120.0 . . ? C1D C1D C2D 59(4) 4 4 ? C6D C1D C2D 124(3) 4 4 ? C2D C1D C2D 65.8(13) . 4 ? C6D C1D C2D 54.5(13) . 4 ? C5D C2D C4D 70(3) 4 4 ? C5D C2D C6D 66(3) 4 4 ? C4D C2D C6D 135(4) 4 4 ? C5D C2D C3D 127.9(13) 4 . ? C4D C2D C3D 59(3) 4 . ? C6D C2D C3D 159(5) 4 . ? C5D C2D C1D 113.4(2) 4 . ? C4D C2D C1D 176(4) 4 . ? C6D C2D C1D 49(3) 4 . ? C3D C2D C1D 118.2 . . ? C5D C2D C3D 129(3) 4 4 ? C4D C2D C3D 59.6(6) 4 4 ? C6D C2D C3D 159(6) 4 4 ? C3D C2D C3D 1(3) . 4 ? C1D C2D C3D 117(2) . 4 ? C5D C2D C1D 121(3) 4 4 ? C4D C2D C1D 162(6) 4 4 ? C6D C2D C1D 55.8(13) 4 4 ? C3D C2D C1D 107(2) . 4 ? C1D C2D C1D 17(3) . 4 ? C3D C2D C1D 106(3) 4 4 ? C5D C2D C2D 166(8) 4 4 ? C4D C2D C2D 114(3) 4 4 ? C6D C2D C2D 107(3) 4 4 ? C3D C2D C2D 55.9 . 4 ? C1D C2D C2D 62.7(2) . 4 ? C3D C2D C2D 55(2) 4 4 ? C1D C2D C2D 52(2) 4 4 ? C4D C3D C2D 53.8(3) 4 . ? C4D C3D C4D 175.5(13) 4 . ? C2D C3D C4D 121.7 . . ? C4D C3D C2D 122.8(14) 4 4 ? C2D C3D C2D 69.2(16) . 4 ? C4D C3D C2D 52.9(15) . 4 ? C2D C4D C3D 68(2) 4 4 ? C2D C4D C5D 53.0(19) 4 . ? C3D C4D C5D 120.0(4) 4 . ? C2D C4D C3D 68(2) 4 . ? C3D C4D C3D 1(4) 4 . ? C5D C4D C3D 120.0 . . ? C2D C5D C4D 56.8(2) 4 . ? C2D C5D C6D 63.7(5) 4 . ? C4D C5D C6D 120.0 . . ? C1D C6D C2D 66.7(18) 4 4 ? C1D C6D C5D 116.4(16) 4 . ? C2D C6D C5D 50.7(18) 4 . ? C1D C6D C1D 18(5) 4 . ? C2D C6D C1D 69.7(19) 4 . ? C5D C6D C1D 120.0 . . ? C2E C1E C2E 120(4) . 4 ? C3E C2E C1E 119(3) . . ? C2E C3E C4E 121(3) . . ? C3E C4E C3E 118(4) 4 . ? C3E C4E C5E 121(2) 4 . ? C3E C4E C5E 121(2) . . ? C2F C1F C6F 120.0 . . ? C1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C3F C4F C5F 120.0 . . ? C4F C5F C6F 120.0 . . ? C4F C5F C7F 130(2) . . ? C6F C5F C7F 110(2) . . ? C5F C6F C1F 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 C10 C2 C3 C4 -178.3(15) . . . . ? S1 C2 C3 C4 -0.4(16) . . . . ? C10 C2 C3 C11 -2(2) . . . . ? S1 C2 C3 C11 175.8(11) . . . . ? C2 C3 C4 C5 -178.1(15) . . . . ? C11 C3 C4 C5 6(2) . . . . ? C2 C3 C4 C9 1.4(17) . . . . ? C11 C3 C4 C9 -174.7(12) . . . . ? C3 C4 C5 C6 179.0(14) . . . . ? C9 C4 C5 C6 -1(2) . . . . ? C4 C5 C6 C7 2(2) . . . . ? C5 C6 C7 C8 -1(2) . . . . ? C5 C6 C7 B37 178.2(14) . . . . ? C6 C7 C8 C9 -1(2) . . . . ? B37 C7 C8 C9 179.8(14) . . . . ? C7 C8 C9 C4 2(2) . . . . ? C7 C8 C9 S1 -176.7(12) . . . . ? C5 C4 C9 C8 -1(2) . . . . ? C3 C4 C9 C8 179.1(13) . . . . ? C5 C4 C9 S1 177.7(10) . . . . ? C3 C4 C9 S1 -1.9(14) . . . . ? C2 C3 C11 C15 68(2) . . . . ? C4 C3 C11 C15 -116.0(16) . . . . ? C2 C3 C11 C12 -105.7(17) . . . . ? C4 C3 C11 C12 70.2(19) . . . . ? C15 C11 C12 F5 -108.9(14) . . . . ? C3 C11 C12 F5 65.9(18) . . . . ? C15 C11 C12 F6 130.1(15) . . . . ? C3 C11 C12 F6 -55(2) . . . . ? C15 C11 C12 C13 5.7(18) . . . . ? C3 C11 C12 C13 -179.5(13) . . . . ? F5 C12 C13 F3 -32(3) . . . . ? F6 C12 C13 F3 81(2) . . . . ? C11 C12 C13 F3 -152(2) . . . . ? F5 C12 C13 C14 113.6(17) . . . . ? F6 C12 C13 C14 -133.8(17) . . . . ? C11 C12 C13 C14 -6.5(19) . . . . ? F5 C12 C13 F4 -139.1(18) . . . . ? F6 C12 C13 F4 -26(2) . . . . ? C11 C12 C13 F4 100.8(19) . . . . ? F3 C13 C14 F2 -79(3) . . . . ? F4 C13 C14 F2 31(2) . . . . ? C12 C13 C14 F2 136.9(18) . . . . ? F3 C13 C14 F1 33(3) . . . . ? F4 C13 C14 F1 142.6(16) . . . . ? C12 C13 C14 F1 -111.1(16) . . . . ? F3 C13 C14 C15 149(2) . . . . ? F4 C13 C14 C15 -101.3(18) . . . . ? C12 C13 C14 C15 5(2) . . . . ? C12 C11 C15 C18 -179.3(14) . . . . ? C3 C11 C15 C18 6(2) . . . . ? C12 C11 C15 C14 -2.7(18) . . . . ? C3 C11 C15 C14 -177.1(14) . . . . ? F2 C14 C15 C11 -136.1(18) . . . . ? C13 C14 C15 C11 -2(2) . . . . ? F1 C14 C15 C11 109.9(15) . . . . ? F2 C14 C15 C18 41(2) . . . . ? C13 C14 C15 C18 175.0(14) . . . . ? F1 C14 C15 C18 -73.4(19) . . . . ? C25 C17 C18 C15 -7(2) . . . . ? S16 C17 C18 C15 176.1(12) . . . . ? C25 C17 C18 C19 179.2(14) . . . . ? S16 C17 C18 C19 2.2(16) . . . . ? C11 C15 C18 C17 72(2) . . . . ? C14 C15 C18 C17 -104.6(18) . . . . ? C11 C15 C18 C19 -115.5(16) . . . . ? C14 C15 C18 C19 68(2) . . . . ? C17 C18 C19 C24 -1.8(17) . . . . ? C15 C18 C19 C24 -175.7(13) . . . . ? C17 C18 C19 C20 178.8(14) . . . . ? C15 C18 C19 C20 5(2) . . . . ? C24 C19 C20 C21 -3(2) . . . . ? C18 C19 C20 C21 176.6(13) . . . . ? C19 C20 C21 C22 4(2) . . . . ? C20 C21 C22 C23 -2(2) . . . . ? C20 C21 C22 B26 172.3(13) . . . . ? C21 C22 C23 C24 -1(2) . . . . ? B26 C22 C23 C24 -175.6(13) . . . . ? C20 C19 C24 C23 -1(2) . . . . ? C18 C19 C24 C23 179.9(13) . . . . ? C20 C19 C24 S16 -179.9(10) . . . . ? C18 C19 C24 S16 0.6(15) . . . . ? C22 C23 C24 C19 3(2) . . . . ? C22 C23 C24 S16 -178.2(11) . . . . ? O27 C28 C29 C36 154.2(14) . . . . ? C33 C28 C29 C36 -94.1(15) . . . . ? O27 C28 C29 C30 -90.9(15) . . . . ? C33 C28 C29 C30 20.8(15) . . . . ? O27 C28 C29 C35 31.9(18) . . . . ? C33 C28 C29 C35 143.5(14) . . . . ? C32 C31 C30 C32 1.3(18) 4 . . . ? C32 C31 C30 C29 179.7(13) 4 . . . ? C36 C29 C30 C32 98.6(15) . . . . ? C28 C29 C30 C32 -15.4(15) . . . . ? C35 C29 C30 C32 -138.0(14) . . . . ? C36 C29 C30 C31 -80(2) . . . . ? C28 C29 C30 C31 166.0(14) . . . . ? C35 C29 C30 C31 43(2) . . . . ? C31 C30 C32 C31 1.6(16) . . . 4 ? C29 C30 C32 C31 -177.1(12) . . . 4 ? C31 C30 C32 C33 -177.4(12) . . . . ? C29 C30 C32 C33 3.9(15) . . . . ? C30 C32 C33 O34 123.1(12) . . . . ? C31 C32 C33 O34 -55.8(19) 4 . . . ? C30 C32 C33 C28 9.6(14) . . . . ? C31 C32 C33 C28 -169.3(13) 4 . . . ? O27 C28 C33 O34 -19.6(13) . . . . ? C29 C28 C33 O34 -137.8(11) . . . . ? O27 C28 C33 C32 99.1(12) . . . . ? C29 C28 C33 C32 -19.0(14) . . . . ? O38 C39 C40 C41 -56.1(16) . . . . ? C44 C39 C40 C41 -168.0(12) . . . . ? O38 C39 C40 C42 122.9(10) . . . . ? C44 C39 C40 C42 11.0(12) . . . . ? C42 C40 C41 C42 1.1(16) . . . 4 ? C39 C40 C41 C42 -180.0(11) . . . 4 ? C41 C40 C42 C41 -0.3(14) . . . 4 ? C39 C40 C42 C41 -179.4(10) . . . 4 ? C41 C40 C42 C43 -178.4(11) . . . . ? C39 C40 C42 C43 2.4(13) . . . . ? C41 C42 C43 C47 44.2(17) 4 . . . ? C40 C42 C43 C47 -137.9(11) . . . . ? C41 C42 C43 C44 167.3(12) 4 . . . ? C40 C42 C43 C44 -14.7(13) . . . . ? C41 C42 C43 C46 -76.9(16) 4 . . . ? C40 C42 C43 C46 101.1(12) . . . . ? C42 C43 C44 O45 -92.6(12) . . . . ? C47 C43 C44 O45 31.0(16) . . . . ? C46 C43 C44 O45 150.6(12) . . . . ? C42 C43 C44 C39 20.8(12) . . . . ? C47 C43 C44 C39 144.4(12) . . . . ? C46 C43 C44 C39 -96.0(13) . . . . ? C40 C39 C44 O45 99.7(11) . . . . ? O38 C39 C44 O45 -17.4(12) . . . . ? C40 C39 C44 C43 -20.0(13) . . . . ? O38 C39 C44 C43 -137.1(10) . . . . ? C21 C22 B26 O34 22(2) . . . . ? C23 C22 B26 O34 -163.6(14) . . . . ? C21 C22 B26 O27 -158.4(14) . . . . ? C23 C22 B26 O27 16(2) . . . . ? C8 C7 B37 O38 -157.1(15) . . . . ? C6 C7 B37 O38 24(2) . . . . ? C8 C7 B37 O45 22(2) . . . . ? C6 C7 B37 O45 -156.8(14) . . . . ? O34 B26 O27 C28 -7.2(17) . . . . ? C22 B26 O27 C28 173.3(13) . . . . ? C33 C28 O27 B26 16.3(14) . . . . ? C29 C28 O27 B26 130.9(13) . . . . ? O27 B26 O34 C33 -6.2(16) . . . . ? C22 B26 O34 C33 173.3(13) . . . . ? C32 C33 O34 B26 -96.8(14) . . . . ? C28 C33 O34 B26 16.2(14) . . . . ? O45 B37 O38 C39 -6.1(16) . . . . ? C7 B37 O38 C39 173.2(13) . . . . ? C40 C39 O38 B37 -97.5(13) . . . . ? C44 C39 O38 B37 14.5(13) . . . . ? O38 B37 O45 C44 -5.7(17) . . . . ? C7 B37 O45 C44 175.0(12) . . . . ? C43 C44 O45 B37 129.6(13) . . . . ? C39 C44 O45 B37 14.2(14) . . . . ? C8 C9 S1 C2 -179.6(14) . . . . ? C4 C9 S1 C2 1.5(11) . . . . ? C3 C2 S1 C9 -0.7(12) . . . . ? C10 C2 S1 C9 177.5(13) . . . . ? C18 C17 S16 C24 -1.6(13) . . . . ? C25 C17 S16 C24 -178.8(14) . . . . ? C19 C24 S16 C17 0.5(12) . . . . ? C23 C24 S16 C17 -178.7(14) . . . . ? C2B C1B C2B C3B 0.3(14) 4_655 . . . ? C5B C1B C2B C3B -179.7(14) . . . . ? C1B C2B C3B C4B -1(3) . . . . ? C2B C3B C4B C3B 0.3(14) . . . 4_655 ? C5C C1C C2C C3C 177(8) . . . . ? C5C C1C C2C C3C -1(11) . . . 5_536 ? C5C C2C C3C C4C 168(7) . . . . ? C1C C2C C3C C4C -6(12) . . . . ? C3C C2C C3C C4C 173(7) 5_536 . . . ? C5C C2C C3C C5C -7(9) . . . 5_536 ? C1C C2C C3C C5C 179(10) . . . 5_536 ? C3C C2C C3C C5C -2(3) 5_536 . . 5_536 ? C5C C2C C3C C2C -4(6) . . . 5_536 ? C1C C2C C3C C2C -179(10) . . . 5_536 ? C3C C2C C3C C2C 0.000(3) 5_536 . . 5_536 ? C3C C2C C5C C3C 6(8) . . . 5_536 ? C1C C2C C5C C3C -179(9) . . . 5_536 ? C3C C2C C5C C1C -175(11) . . . . ? C3C C2C C5C C1C 179(9) 5_536 . . . ? C2C C1C C5C C3C 2(13) . . . 5_536 ? C1D C1D C2D C5D 121(15) 4 . . 4 ? C6D C1D C2D C5D 12(4) 4 . . 4 ? C6D C1D C2D C5D 171(8) . . . 4 ? C2D C1D C2D C5D 166(10) 4 . . 4 ? C1D C1D C2D C4D -82(93) 4 . . 4 ? C6D C1D C2D C4D 169(100) 4 . . 4 ? C6D C1D C2D C4D -31(96) . . . 4 ? C2D C1D C2D C4D -37(94) 4 . . 4 ? C1D C1D C2D C6D 109(14) 4 . . 4 ? C6D C1D C2D C6D 160(8) . . . 4 ? C2D C1D C2D C6D 154(9) 4 . . 4 ? C1D C1D C2D C3D -51(9) 4 . . . ? C6D C1D C2D C3D -160(8) 4 . . . ? C6D C1D C2D C3D -0.8 . . . . ? C2D C1D C2D C3D -7(2) 4 . . . ? C1D C1D C2D C3D -52(9) 4 . . 4 ? C6D C1D C2D C3D -161(10) 4 . . 4 ? C6D C1D C2D C3D -2(4) . . . 4 ? C2D C1D C2D C3D -7(3) 4 . . 4 ? C6D C1D C2D C1D -109(14) 4 . . 4 ? C6D C1D C2D C1D 51(9) . . . 4 ? C2D C1D C2D C1D 45(8) 4 . . 4 ? C1D C1D C2D C2D -45(8) 4 . . 4 ? C6D C1D C2D C2D -154(9) 4 . . 4 ? C6D C1D C2D C2D 6(2) . . . 4 ? C5D C2D C3D C3D 158(100) 4 . . 4 ? C4D C2D C3D C3D 146(100) 4 . . 4 ? C6D C2D C3D C3D -77(100) 4 . . 4 ? C1D C2D C3D C3D -31(100) . . . 4 ? C1D C2D C3D C3D -45(100) 4 . . 4 ? C2D C2D C3D C3D -38(100) 4 . . 4 ? C5D C2D C3D C4D 11(4) 4 . . 4 ? C6D C2D C3D C4D 137(17) 4 . . 4 ? C1D C2D C3D C4D -178(8) . . . 4 ? C3D C2D C3D C4D -146(100) 4 . . 4 ? C1D C2D C3D C4D 169(10) 4 . . 4 ? C2D C2D C3D C4D 175(9) 4 . . 4 ? C5D C2D C3D C4D -169(9) 4 . . . ? C4D C2D C3D C4D 179(8) 4 . . . ? C6D C2D C3D C4D -44(12) 4 . . . ? C1D C2D C3D C4D 1.7 . . . . ? C3D C2D C3D C4D 33(100) 4 . . . ? C1D C2D C3D C4D -12(3) 4 . . . ? C2D C2D C3D C4D -5(2) 4 . . . ? C5D C2D C3D C2D -164(11) 4 . . 4 ? C4D C2D C3D C2D -175(9) 4 . . 4 ? C6D C2D C3D C2D -38(11) 4 . . 4 ? C1D C2D C3D C2D 7(2) . . . 4 ? C3D C2D C3D C2D 38(100) 4 . . 4 ? C1D C2D C3D C2D -7(3) 4 . . 4 ? C3D C3D C4D C2D 97(36) 4 . . 4 ? C4D C3D C4D C2D 12(77) 4 . . 4 ? C2D C3D C4D C2D 6(3) . . . 4 ? C4D C3D C4D C3D -85(100) 4 . . 4 ? C2D C3D C4D C3D -90(33) . . . 4 ? C2D C3D C4D C3D -97(35) 4 . . 4 ? C3D C3D C4D C5D 89(34) 4 . . . ? C4D C3D C4D C5D 4(79) 4 . . . ? C2D C3D C4D C5D -1.7 . . . . ? C2D C3D C4D C5D -8(3) 4 . . . ? C3D C4D C5D C2D 10(3) 4 . . 4 ? C3D C4D C5D C2D 9(3) . . . 4 ? C2D C4D C5D C6D -8(3) 4 . . . ? C3D C4D C5D C6D 2(5) 4 . . . ? C3D C4D C5D C6D 0.9 . . . . ? C2D C5D C6D C1D 12(4) 4 . . 4 ? C4D C5D C6D C1D 20(5) . . . 4 ? C4D C5D C6D C2D 8(3) . . . 4 ? C2D C5D C6D C1D -8(3) 4 . . . ? C4D C5D C6D C1D 0.0 . . . . ? C6D C1D C6D C1D 16(5) 4 . . 4 ? C2D C1D C6D C1D -83.4(18) . . . 4 ? C2D C1D C6D C1D -77(3) 4 . . 4 ? C1D C1D C6D C2D 77(3) 4 . . 4 ? C6D C1D C6D C2D 93(7) 4 . . 4 ? C2D C1D C6D C2D -7(2) . . . 4 ? C1D C1D C6D C5D 83.4(18) 4 . . . ? C6D C1D C6D C5D 100(5) 4 . . . ? C2D C1D C6D C5D 0.0 . . . . ? C2D C1D C6D C5D 7(2) 4 . . . ? C2E C1E C2E C3E -1.0(13) 4 . . . ? C1E C2E C3E C4E 2(3) . . . . ? C2E C3E C4E C3E -1.0(14) . . . 4 ? C2E C3E C4E C5E 179.0(14) . . . . ? C6F C1F C2F C3F 0.0 . . . . ? C1F C2F C3F C4F 0.0 . . . . ? C2F C3F C4F C5F 0.0 . . . . ? C3F C4F C5F C6F 0.0 . . . . ? C3F C4F C5F C7F 170(2) . . . . ? C4F C5F C6F C1F 0.0 . . . . ? C7F C5F C6F C1F -172.0(19) . . . . ? C2F C1F C6F C5F 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.069 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.137 _vrf_RFACR01_global ; The analyzed single crystal was twining crystal. The twin component could not be removed and could not be analyzed separately. In addition, the incorporated solvents were highly disordered. These reasons gave high R factors. ; _vrf_PLAT084_global ; The analyzed single crystal was twining crystal. The twin component could not be removed and could not be analyzed separately. In addition, the incorporated solvents were highly disordered. These reasons gave high R factors. ; _vrf_PLAT082_global ; The analyzed single crystal was twining crystal. The twin component could not be removed and could not be analyzed separately. In addition, the incorporated solvents were highly disordered. These reasons gave high R factors. ; _vrf_PLAT234_global ; Because of the un-modeled disorder of the connected fluorine atoms, the displacement parameter of the C13 seems to be lower compare to neighboring atoms. ; _vrf_PLAT242_global ; Because of the un-modeled disorder of the connected fluorine atoms, the displacement parameter of the C13 seems to be lower compare to neighboring atoms. ; _vrf_PLAT340_global ; The incorporated toluene guest molecules are highly disordered and it makes a lower precision on several C-C bond length. ; _vrf_PLAT366_global ; The disordered toluene guest molecule has somewhat short C-C bond because of large displacement parameters. ; data_shelx _database_code_depnum_ccdc_archive 'CCDC 847902' #TrackingRef '7561_web_deposit_cif_file_0_KotaroFujii_1318216069.SHELX.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C78 H60 B4 F12 O8 S4, 3(C6 H6), 0.5(C6 H14)' _chemical_formula_sum 'C99 H85 B4 F12 O8 S4' _chemical_melting_point ? _exptl_crystal_description platelet _exptl_crystal_colour colorless _diffrn_ambient_temperature 173(2) _chemical_formula_weight 1802.15 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' B B 0.0013 0.0007 '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 monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_int_tables_number 14 _chemical_absolute_configuration ? 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 15.3200(16) _cell_length_b 36.839(4) _cell_length_c 17.4290(18) _cell_angle_alpha 90.00 _cell_angle_beta 102.972(3) _cell_angle_gamma 90.00 _cell_volume 9585.4(18) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 61621 _cell_measurement_theta_min 2.98 _cell_measurement_theta_max 25.03 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3740 _exptl_absorpt_coefficient_mu 0.176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9409 _exptl_absorpt_correction_T_max 0.9826 _exptl_absorpt_process_details 'absorption was corrected by ABSCOR' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'rotating anode X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID IP area detector system' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61621 _diffrn_reflns_av_R_equivalents 0.1357 _diffrn_reflns_av_sigmaI/netI 0.3170 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 25.03 _reflns_number_total 16747 _reflns_number_gt 8157 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_cell_refinement 'HKL-2000 ' _computing_data_reduction 'HKL-2000 ' _computing_structure_solution 'SHELXS (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _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^)+(0.2000P)^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 SHELXL _refine_ls_extinction_coef 0.070(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 16747 _refine_ls_number_parameters 1096 _refine_ls_number_restraints 92 _refine_ls_R_factor_all 0.2835 _refine_ls_R_factor_gt 0.2113 _refine_ls_wR_factor_ref 0.5270 _refine_ls_wR_factor_gt 0.4961 _refine_ls_goodness_of_fit_ref 1.615 _refine_ls_restrained_S_all 1.926 _refine_ls_shift/su_max 0.004 _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 C2 C -0.0606(10) 0.2112(4) -0.1386(8) 0.091(4) Uani 1 1 d . . . C3 C -0.0945(8) 0.1997(4) -0.2131(8) 0.087(4) Uani 1 1 d . . . C4 C -0.0299(9) 0.1821(3) -0.2504(7) 0.084(3) Uani 1 1 d . . . C5 C -0.0395(8) 0.1655(3) -0.3233(7) 0.078(3) Uani 1 1 d . . . H5 H -0.0963 0.1639 -0.3587 0.094 Uiso 1 1 calc R . . C6 C 0.0362(8) 0.1514(4) -0.3426(8) 0.086(3) Uani 1 1 d . . . H6 H 0.0299 0.1413 -0.3937 0.103 Uiso 1 1 calc R . . C7 C 0.1215(9) 0.1509(3) -0.2924(8) 0.088(4) Uani 1 1 d . . . C8 C 0.1283(8) 0.1657(3) -0.2188(7) 0.083(3) Uani 1 1 d . . . H8 H 0.1847 0.1656 -0.1824 0.100 Uiso 1 1 calc R . . C9 C 0.0545(8) 0.1807(3) -0.1968(7) 0.078(3) Uani 1 1 d . . . C10 C -0.1055(9) 0.2297(4) -0.0846(8) 0.095(4) Uani 1 1 d . . . H10A H -0.1365 0.2512 -0.1105 0.143 Uiso 1 1 calc R . . H10B H -0.0612 0.2371 -0.0375 0.143 Uiso 1 1 calc R . . H10C H -0.1491 0.2133 -0.0696 0.143 Uiso 1 1 calc R . . C13 C 0.2859(9) 0.0979(4) -0.3759(9) 0.094(4) Uani 1 1 d . . . H13 H 0.2983 0.0970 -0.4299 0.113 Uiso 1 1 calc R . . C14 C 0.3068(9) 0.0621(4) -0.3335(8) 0.084(3) Uani 1 1 d . . . C15 C 0.2618(9) 0.0310(4) -0.3436(8) 0.086(3) Uani 1 1 d . . . H15 H 0.2106 0.0286 -0.3856 0.103 Uiso 1 1 calc R . . C16 C 0.2904(9) 0.0010(4) -0.2909(8) 0.091(4) Uani 1 1 d . . . C17 C 0.2511(10) -0.0357(4) -0.2940(8) 0.093(4) Uani 1 1 d . . . C18 C 0.3023(8) -0.0513(4) -0.2136(7) 0.087(3) Uani 1 1 d . . . H18 H 0.3141 -0.0779 -0.2177 0.104 Uiso 1 1 calc R . . C22 C 0.3888(9) -0.0303(4) -0.1888(9) 0.093(4) Uani 1 1 d . . . H22 H 0.4404 -0.0440 -0.2009 0.112 Uiso 1 1 calc R . . C23 C 0.3712(9) 0.0055(4) -0.2366(8) 0.091(4) Uani 1 1 d . . . C24 C 0.4159(9) 0.0366(4) -0.2254(9) 0.088(4) Uani 1 1 d . . . H24 H 0.4675 0.0386 -0.1837 0.106 Uiso 1 1 calc R . . C25 C 0.3881(9) 0.0663(4) -0.2741(9) 0.095(4) Uani 1 1 d . . . C26 C 0.4228(9) 0.1036(4) -0.2727(10) 0.098(4) Uani 1 1 d . . . C27 C 0.3472(9) 0.1247(4) -0.3229(9) 0.095(4) Uani 1 1 d . . . H27 H 0.3703 0.1435 -0.3547 0.113 Uiso 1 1 calc R . . C29 C 0.1494(11) -0.0348(4) -0.3032(10) 0.117(5) Uani 1 1 d . . . H29A H 0.1328 -0.0129 -0.2778 0.175 Uiso 1 1 calc R . . H29B H 0.1303 -0.0563 -0.2784 0.175 Uiso 1 1 calc R . . H29C H 0.1201 -0.0345 -0.3593 0.175 Uiso 1 1 calc R . . C30 C 0.2702(12) -0.0592(4) -0.3616(10) 0.113(5) Uani 1 1 d . . . H30A H 0.2346 -0.0503 -0.4119 0.169 Uiso 1 1 calc R . . H30B H 0.2541 -0.0845 -0.3540 0.169 Uiso 1 1 calc R . . H30C H 0.3340 -0.0578 -0.3618 0.169 Uiso 1 1 calc R . . C31 C 0.5012(13) 0.1020(5) -0.3191(17) 0.164(10) Uani 1 1 d . . . H31A H 0.5391 0.0808 -0.3018 0.246 Uiso 1 1 calc R . . H31B H 0.5376 0.1241 -0.3084 0.246 Uiso 1 1 calc R . . H31C H 0.4753 0.1002 -0.3758 0.246 Uiso 1 1 calc R . . C32 C 0.4558(12) 0.1200(5) -0.1897(13) 0.146(8) Uani 1 1 d . . . H32A H 0.4360 0.1046 -0.1510 0.219 Uiso 1 1 calc R . . H32B H 0.4310 0.1444 -0.1883 0.219 Uiso 1 1 calc R . . H32C H 0.5214 0.1212 -0.1771 0.219 Uiso 1 1 calc R . . C33 C 0.2945(9) -0.0194(3) -0.0095(8) 0.090(4) Uani 1 1 d . . . C34 C 0.3660(10) -0.0101(4) 0.0541(9) 0.100(4) Uani 1 1 d . . . H34 H 0.4262 -0.0104 0.0485 0.120 Uiso 1 1 calc R . . C35 C 0.3446(8) 0.0001(4) 0.1286(8) 0.098(4) Uani 1 1 d . . . H35 H 0.3907 0.0061 0.1730 0.117 Uiso 1 1 calc R . . C36 C 0.2572(8) 0.0009(4) 0.1330(8) 0.090(4) Uani 1 1 d . . . C37 C 0.2197(9) 0.0103(4) 0.1980(8) 0.092(4) Uani 1 1 d . A . C38 C 0.1317(11) 0.0101(5) 0.1828(9) 0.115(5) Uani 1 1 d . . . C40 C 0.1860(9) -0.0082(4) 0.0673(8) 0.093(4) Uani 1 1 d . . . C41 C 0.2079(9) -0.0182(4) -0.0011(7) 0.089(4) Uani 1 1 d . . . H41 H 0.1612 -0.0245 -0.0448 0.107 Uiso 1 1 calc R . . C42 C 0.0692(12) 0.0213(7) 0.2364(11) 0.147(7) Uani 1 1 d . . . H42A H 0.0864 0.0453 0.2586 0.221 Uiso 1 1 calc R . . H42B H 0.0741 0.0036 0.2792 0.221 Uiso 1 1 calc R . . H42C H 0.0073 0.0220 0.2056 0.221 Uiso 1 1 calc R . . C45 C 0.2730(9) 0.0198(4) 0.2792(9) 0.101(4) Uani 1 1 d D . . C46 C 0.3238(10) -0.0080(4) 0.3316(8) 0.108(4) Uani 0.758(19) 1 d PDU A 1 C47 C 0.3823(10) 0.0131(4) 0.3984(8) 0.136(5) Uani 0.758(19) 1 d PDU A 1 F52 F 0.4616(9) 0.0194(5) 0.3790(12) 0.177(6) Uani 0.758(19) 1 d PDU A 1 F53 F 0.4031(10) -0.0053(4) 0.4671(7) 0.168(6) Uani 0.758(19) 1 d PDU A 1 C48 C 0.3285(10) 0.0477(4) 0.4012(8) 0.126(5) Uani 0.758(19) 1 d PDU A 1 F54 F 0.3858(16) 0.0752(5) 0.4275(13) 0.197(8) Uani 0.758(19) 1 d PDU A 1 F55 F 0.2809(11) 0.0433(5) 0.4567(7) 0.159(7) Uani 0.758(19) 1 d PDU A 1 F50 F 0.3706(11) -0.0296(4) 0.2935(7) 0.141(5) Uani 0.758(19) 1 d PDU A 1 F51 F 0.2690(12) -0.0324(4) 0.3549(8) 0.139(5) Uani 0.758(19) 1 d PDU A 1 C46B C 0.334(5) -0.008(3) 0.323(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 C47B C 0.355(7) 0.011(2) 0.403(7) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F52B F 0.438(6) 0.025(3) 0.409(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F53B F 0.293(6) 0.003(2) 0.444(5) 0.221(6) Uiso 0.242(19) 1 d PD A 2 C48B C 0.349(5) 0.052(2) 0.390(4) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F54B F 0.390(6) 0.083(2) 0.379(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F55B F 0.312(7) 0.067(3) 0.446(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F50B F 0.415(6) -0.006(2) 0.306(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 F51B F 0.289(8) -0.022(3) 0.376(6) 0.221(6) Uiso 0.242(19) 1 d PD A 2 C49 C 0.2738(9) 0.0509(5) 0.3204(8) 0.108(5) Uani 1 1 d D A . C56 C 0.2311(10) 0.0873(5) 0.2877(12) 0.115(5) Uani 1 1 d . . . C57 C 0.1654(9) 0.1055(4) 0.3233(10) 0.098(4) Uani 1 1 d . A . C58 C 0.1213(10) 0.0947(4) 0.3824(9) 0.098(4) Uani 1 1 d . . . H58 H 0.1343 0.0717 0.4070 0.118 Uiso 1 1 calc R A . C59 C 0.0596(10) 0.1171(4) 0.4048(9) 0.096(4) Uani 1 1 d . A . H59 H 0.0260 0.1086 0.4408 0.116 Uiso 1 1 calc R . . C60 C 0.0462(9) 0.1522(4) 0.3752(8) 0.089(4) Uani 1 1 d . . . C61 C 0.0893(10) 0.1639(4) 0.3165(9) 0.095(4) Uani 1 1 d . A . H61 H 0.0778 0.1873 0.2938 0.114 Uiso 1 1 calc R . . C62 C 0.1488(9) 0.1407(4) 0.2922(8) 0.095(4) Uani 1 1 d . . . C64 C 0.2553(11) 0.1066(5) 0.2296(10) 0.108(5) Uani 1 1 d . A . C65 C 0.3183(15) 0.0950(6) 0.1832(16) 0.162(9) Uani 1 1 d . . . H65A H 0.3673 0.0814 0.2168 0.243 Uiso 1 1 calc R A . H65B H 0.3425 0.1163 0.1616 0.243 Uiso 1 1 calc R . . H65C H 0.2874 0.0794 0.1400 0.243 Uiso 1 1 calc R . . C68 C -0.1297(10) 0.2008(4) 0.4557(8) 0.098(4) Uani 1 1 d . A . H68 H -0.1400 0.2016 0.5104 0.118 Uiso 1 1 calc R . . C69 C -0.2182(8) 0.2053(4) 0.3917(7) 0.080(3) Uani 1 1 d . . . C70 C -0.2872(11) 0.1813(4) 0.3746(8) 0.097(4) Uani 1 1 d . . . H70 H -0.2853 0.1592 0.4029 0.117 Uiso 1 1 calc R . . C71 C -0.3625(9) 0.1902(4) 0.3129(8) 0.089(4) Uani 1 1 d . . . C72 C -0.4483(9) 0.1703(4) 0.2865(8) 0.090(4) Uani 1 1 d . . . C73 C -0.4794(9) 0.1862(4) 0.2041(10) 0.105(4) Uani 1 1 d . . . H73 H -0.5463 0.1872 0.1901 0.127 Uiso 1 1 calc R . . C77 C -0.4402(8) 0.2261(4) 0.2047(8) 0.085(3) Uani 1 1 d . . . H77 H -0.4824 0.2455 0.2138 0.102 Uiso 1 1 calc R . . C78 C -0.3593(7) 0.2218(4) 0.2710(7) 0.079(3) Uani 1 1 d . . . C79 C -0.2819(9) 0.2466(4) 0.2931(7) 0.091(4) Uani 1 1 d . . . H79 H -0.2786 0.2682 0.2643 0.109 Uiso 1 1 calc R . . C80 C -0.2174(7) 0.2377(4) 0.3542(8) 0.079(3) Uani 1 1 d . . . C81 C -0.1344(8) 0.2603(4) 0.3856(8) 0.088(4) Uani 1 1 d . . . C82 C -0.0723(9) 0.2325(4) 0.4389(7) 0.090(4) Uani 1 1 d . A . H82 H -0.0398 0.2442 0.4890 0.108 Uiso 1 1 calc R . . C84 C -0.5077(10) 0.1806(5) 0.3375(10) 0.110(5) Uani 1 1 d . . . H84A H -0.4922 0.1667 0.3866 0.165 Uiso 1 1 calc R . . H84B H -0.5699 0.1756 0.3108 0.165 Uiso 1 1 calc R . . H84C H -0.5008 0.2066 0.3495 0.165 Uiso 1 1 calc R . . C85 C -0.4364(10) 0.1290(4) 0.2848(10) 0.109(5) Uani 1 1 d . . . H85A H -0.4241 0.1195 0.3387 0.163 Uiso 1 1 calc R . . H85B H -0.3861 0.1232 0.2607 0.163 Uiso 1 1 calc R . . H85C H -0.4913 0.1179 0.2540 0.163 Uiso 1 1 calc R . . C86 C -0.1551(10) 0.2898(4) 0.4423(11) 0.115(5) Uani 1 1 d . . . H86A H -0.2076 0.3039 0.4158 0.172 Uiso 1 1 calc R . . H86B H -0.1035 0.3060 0.4577 0.172 Uiso 1 1 calc R . . H86C H -0.1675 0.2782 0.4894 0.172 Uiso 1 1 calc R . . C87 C -0.0925(12) 0.2780(5) 0.3266(12) 0.132(6) Uani 1 1 d . . . H87A H -0.0879 0.2605 0.2853 0.198 Uiso 1 1 calc R . . H87B H -0.0324 0.2866 0.3523 0.198 Uiso 1 1 calc R . . H87C H -0.1292 0.2987 0.3032 0.198 Uiso 1 1 calc R . . C88 C -0.3804(8) 0.1870(4) 0.0233(8) 0.083(3) Uani 1 1 d . . . C89 C -0.3667(8) 0.2160(4) -0.0207(8) 0.089(4) Uani 1 1 d . . . H89 H -0.3790 0.2395 -0.0035 0.107 Uiso 1 1 calc R . . C90 C -0.3349(9) 0.2130(4) -0.0912(8) 0.091(4) Uani 1 1 d . . . H90 H -0.3287 0.2334 -0.1230 0.109 Uiso 1 1 calc R . . C91 C -0.3138(7) 0.1781(4) -0.1099(7) 0.083(4) Uani 1 1 d . . . C92 C -0.2748(8) 0.1680(4) -0.1764(8) 0.088(4) Uani 1 1 d . B . C93 C -0.2572(8) 0.1315(4) -0.1769(7) 0.087(4) Uani 1 1 d . . . C95 C -0.3232(8) 0.1485(3) -0.0644(8) 0.081(3) Uani 1 1 d . . . C96 C -0.3585(7) 0.1521(4) 0.0037(7) 0.082(3) Uani 1 1 d . . . H96 H -0.3667 0.1317 0.0346 0.099 Uiso 1 1 calc R . . C97 C -0.2163(11) 0.1111(4) -0.2346(10) 0.108(4) Uani 1 1 d . . . H97A H -0.1926 0.1284 -0.2676 0.161 Uiso 1 1 calc R . . H97B H -0.2620 0.0959 -0.2680 0.161 Uiso 1 1 calc R . . H97C H -0.1675 0.0958 -0.2060 0.161 Uiso 1 1 calc R . . C98 C -0.2638(8) 0.1935(4) -0.2398(8) 0.093(4) Uani 1 1 d D . . C99 C -0.3417(8) 0.2109(4) -0.2921(8) 0.080(4) Uani 0.579(15) 1 d PDU B 1 C101 C -0.2055(8) 0.2350(3) -0.3164(7) 0.061(3) Uani 0.579(15) 1 d PDU B 1 F103 F -0.3988(11) 0.1861(5) -0.3309(12) 0.155(9) Uani 0.579(15) 1 d PDU B 1 F104 F -0.3851(14) 0.2363(7) -0.2589(9) 0.169(10) Uani 0.579(15) 1 d PDU B 1 C100 C -0.3036(9) 0.2287(4) -0.3555(8) 0.084(4) Uani 0.579(15) 1 d PDU B 1 F105 F -0.3047(9) 0.2058(4) -0.4169(7) 0.107(5) Uani 0.579(15) 1 d PDU B 1 F106 F -0.3453(9) 0.2586(4) -0.3897(8) 0.108(5) Uani 0.579(15) 1 d PDU B 1 F107 F -0.1545(9) 0.2338(4) -0.3703(7) 0.097(5) Uani 0.579(15) 1 d PDU B 1 F108 F -0.1886(10) 0.2690(3) -0.2865(7) 0.079(4) Uani 0.579(15) 1 d PDU B 1 C99B C -0.341(3) 0.2033(16) -0.304(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 C11B C -0.218(4) 0.2262(14) -0.3296(17) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F13B F -0.373(4) 0.1766(15) -0.356(4) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F14B F -0.419(4) 0.2074(15) -0.281(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 C10B C -0.314(4) 0.2385(14) -0.337(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F15B F -0.357(4) 0.2410(14) -0.414(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F16B F -0.327(3) 0.2649(12) -0.288(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F17B F -0.204(4) 0.2127(13) -0.398(3) 0.221(6) Uiso 0.421(15) 1 d PD B 2 F18B F -0.188(4) 0.2603(16) -0.311(4) 0.221(6) Uiso 0.421(15) 1 d PD B 2 C102 C -0.1857(9) 0.2067(3) -0.2546(7) 0.085(3) Uani 1 1 d D B . B11 B 0.2028(10) 0.1335(4) -0.3201(9) 0.078(4) Uani 1 1 d . . . B20 B 0.3226(12) -0.0297(4) -0.0880(10) 0.091(4) Uani 1 1 d . . . B66 B -0.0166(11) 0.1792(5) 0.4066(8) 0.082(4) Uani 1 1 d . A . B75 B -0.4129(9) 0.1947(5) 0.1029(9) 0.087(4) Uani 1 1 d . . . O12 O 0.1965(5) 0.1097(2) -0.3780(5) 0.086(2) Uani 1 1 d . . . O19 O 0.2569(6) -0.0440(2) -0.1508(5) 0.095(3) Uani 1 1 d . . . O21 O 0.4009(7) -0.0240(2) -0.1063(5) 0.098(3) Uani 1 1 d . . . O28 O 0.2872(5) 0.1407(2) -0.2789(5) 0.085(2) Uani 1 1 d . . . O67 O -0.0836(6) 0.1679(2) 0.4410(5) 0.093(2) Uani 1 1 d . . . O74 O -0.4487(6) 0.1682(3) 0.1431(5) 0.093(3) Uani 1 1 d . . . O76 O -0.4157(6) 0.2287(3) 0.1300(5) 0.088(2) Uani 1 1 d . . . O83 O -0.0092(6) 0.2154(3) 0.3983(5) 0.091(2) Uani 1 1 d . . . S1 S 0.0532(2) 0.20026(10) -0.1071(2) 0.0915(11) Uani 1 1 d . . . S39 S 0.0836(3) -0.00384(14) 0.0877(2) 0.1144(14) Uani 1 1 d . . . S63 S 0.2058(3) 0.14860(12) 0.2185(3) 0.1172(15) Uani 1 1 d . A . S94 S -0.2845(2) 0.10885(10) -0.0995(2) 0.0939(11) Uani 1 1 d . . . C1B C 0.147(3) 0.0933(7) -0.0513(15) 0.277(7) Uiso 1 1 d G . . H1B H 0.1549 0.1047 -0.0013 0.332 Uiso 1 1 calc R . . C2B C 0.221(2) 0.0796(8) -0.076(2) 0.277(7) Uiso 1 1 d G . . H2B H 0.2791 0.0815 -0.0424 0.332 Uiso 1 1 calc R . . C3B C 0.210(2) 0.0630(8) -0.149(2) 0.277(7) Uiso 1 1 d G . . H3B H 0.2602 0.0536 -0.1656 0.332 Uiso 1 1 calc R . . C4B C 0.125(3) 0.0601(7) -0.1977(15) 0.277(7) Uiso 1 1 d G . . H4B H 0.1171 0.0488 -0.2477 0.332 Uiso 1 1 calc R . . C5B C 0.0510(19) 0.0739(8) -0.173(2) 0.277(7) Uiso 1 1 d G . . H5B H -0.0071 0.0719 -0.2065 0.332 Uiso 1 1 calc R . . C6B C 0.062(2) 0.0905(8) -0.100(2) 0.277(7) Uiso 1 1 d G . . H6B H 0.0117 0.0998 -0.0833 0.332 Uiso 1 1 calc R . . C1D C -0.116(4) 0.1554(12) 0.076(3) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H1D H -0.1065 0.1614 0.0255 0.332 Uiso 0.48(3) 1 calc PR C 1 C2D C -0.165(3) 0.1788(13) 0.113(3) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H2D H -0.1887 0.2007 0.0878 0.332 Uiso 0.48(3) 1 calc PR C 1 C3D C -0.179(3) 0.1701(13) 0.187(4) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H3D H -0.2127 0.1860 0.2121 0.332 Uiso 0.48(3) 1 calc PR C 1 C4D C -0.145(4) 0.1380(14) 0.224(3) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H4D H -0.1545 0.1321 0.2741 0.332 Uiso 0.48(3) 1 calc PR C 1 C5D C -0.096(4) 0.1147(14) 0.187(4) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H5D H -0.0723 0.0928 0.2117 0.332 Uiso 0.48(3) 1 calc PR C 1 C6D C -0.082(4) 0.1234(12) 0.113(4) 0.277(7) Uiso 0.48(3) 1 d PG C 1 H6D H -0.0483 0.1074 0.0874 0.332 Uiso 0.48(3) 1 calc PR C 1 C1D2 C -0.131(4) 0.1337(17) 0.155(3) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H1D2 H -0.1634 0.1307 0.1956 0.332 Uiso 0.52(3) 1 calc PR C 2 C2D2 C -0.126(4) 0.1676(13) 0.122(3) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H2D2 H -0.1552 0.1879 0.1391 0.332 Uiso 0.52(3) 1 calc PR C 2 C3D2 C -0.079(4) 0.1720(13) 0.063(2) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H3D2 H -0.0759 0.1952 0.0400 0.332 Uiso 0.52(3) 1 calc PR C 2 C4D2 C -0.037(4) 0.1423(19) 0.038(3) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H4D2 H -0.0048 0.1453 -0.0026 0.332 Uiso 0.52(3) 1 calc PR C 2 C5D2 C -0.042(4) 0.1084(15) 0.071(4) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H5D2 H -0.0130 0.0881 0.0539 0.332 Uiso 0.52(3) 1 calc PR C 2 C6D2 C -0.089(5) 0.1041(11) 0.130(4) 0.277(7) Uiso 0.52(3) 1 d PG C 2 H6D2 H -0.0923 0.0809 0.1531 0.332 Uiso 0.52(3) 1 calc PR C 2 C1C C -0.1465(9) 0.3286(3) -0.0052(6) 0.114(5) Uani 1 1 d G . . H1C H -0.1275 0.3452 -0.0398 0.137 Uiso 1 1 calc R . . C5C C -0.0846(6) 0.3056(4) 0.0416(7) 0.121(6) Uani 1 1 d G . . H5C H -0.0234 0.3066 0.0391 0.145 Uiso 1 1 calc R . . C6C C -0.1124(8) 0.2812(3) 0.0921(6) 0.113(5) Uani 1 1 d G . . H6C H -0.0701 0.2655 0.1241 0.136 Uiso 1 1 calc R . . C3C C -0.2020(9) 0.2797(3) 0.0958(7) 0.129(6) Uani 1 1 d G . . H3C H -0.2210 0.2631 0.1303 0.155 Uiso 1 1 calc R . . C2C C -0.2639(6) 0.3027(4) 0.0489(8) 0.125(5) Uani 1 1 d G . . H2C H -0.3252 0.3017 0.0514 0.150 Uiso 1 1 calc R . . C4C C -0.2361(8) 0.3271(3) -0.0016(7) 0.130(6) Uani 1 1 d G . . H4C H -0.2784 0.3428 -0.0336 0.156 Uiso 1 1 calc R . . C6E C 0.035(2) -0.0120(4) -0.5301(17) 0.221(6) Uiso 1 1 d D . . H6E1 H 0.0108 -0.0058 -0.5861 0.265 Uiso 1 1 calc R . . H6E2 H 0.0965 -0.0023 -0.5151 0.265 Uiso 1 1 calc R . . C3E C 0.097(2) -0.0669(7) -0.5781(19) 0.221(6) Uiso 1 1 d D . . H3E1 H 0.0844 -0.0928 -0.5880 0.331 Uiso 1 1 calc R . . H3E2 H 0.1602 -0.0635 -0.5536 0.331 Uiso 1 1 calc R . . H3E3 H 0.0817 -0.0536 -0.6281 0.331 Uiso 1 1 calc R . . C2E C 0.040(2) -0.0527(4) -0.5235(19) 0.221(6) Uiso 1 1 d D . . H2E1 H -0.0209 -0.0633 -0.5381 0.265 Uiso 1 1 calc R . . H2E2 H 0.0672 -0.0598 -0.4685 0.265 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 C2 0.094(9) 0.101(9) 0.077(8) -0.012(7) 0.014(7) -0.010(7) C3 0.055(7) 0.114(10) 0.094(9) -0.017(7) 0.019(6) 0.002(6) C4 0.083(9) 0.094(8) 0.080(8) -0.007(7) 0.029(7) -0.007(6) C5 0.059(7) 0.106(9) 0.071(7) 0.005(6) 0.018(5) -0.003(6) C6 0.066(8) 0.111(9) 0.089(8) 0.009(7) 0.034(6) 0.001(6) C7 0.074(8) 0.086(8) 0.100(10) 0.012(7) 0.010(7) 0.001(6) C8 0.062(7) 0.111(9) 0.073(8) -0.015(7) 0.009(6) -0.003(6) C9 0.075(8) 0.094(8) 0.066(7) -0.009(6) 0.017(6) -0.011(6) C10 0.067(8) 0.131(11) 0.086(8) -0.022(8) 0.014(6) -0.004(7) C13 0.088(9) 0.106(10) 0.100(9) -0.007(8) 0.042(8) 0.012(7) C14 0.078(8) 0.091(9) 0.091(9) -0.003(7) 0.033(7) 0.004(7) C15 0.084(8) 0.093(9) 0.082(8) -0.001(7) 0.022(6) 0.015(7) C16 0.074(8) 0.104(10) 0.091(9) -0.016(8) 0.012(7) 0.016(7) C17 0.100(10) 0.078(8) 0.101(10) -0.005(7) 0.023(8) 0.002(7) C18 0.073(8) 0.100(9) 0.080(8) -0.006(7) -0.001(6) 0.010(6) C22 0.072(8) 0.109(10) 0.103(10) -0.006(8) 0.028(7) 0.019(7) C23 0.077(8) 0.098(10) 0.093(9) 0.006(7) 0.011(7) 0.014(7) C24 0.066(7) 0.087(9) 0.112(10) -0.001(8) 0.019(7) 0.011(7) C25 0.073(8) 0.111(11) 0.106(10) -0.018(9) 0.032(8) 0.008(7) C26 0.070(8) 0.102(10) 0.133(12) -0.006(8) 0.047(8) 0.008(7) C27 0.076(8) 0.101(9) 0.120(11) -0.005(8) 0.051(8) 0.010(7) C29 0.109(12) 0.113(11) 0.114(11) 0.012(9) -0.004(9) -0.014(8) C30 0.121(12) 0.106(10) 0.110(11) -0.010(9) 0.022(9) 0.003(8) C31 0.098(12) 0.115(13) 0.31(3) 0.020(15) 0.103(16) 0.003(9) C32 0.110(12) 0.109(11) 0.177(18) 0.007(11) -0.059(12) -0.004(9) C33 0.088(9) 0.086(8) 0.089(9) -0.003(7) 0.007(7) 0.001(6) C34 0.089(9) 0.106(10) 0.100(10) -0.014(8) 0.009(8) 0.013(7) C35 0.061(8) 0.125(11) 0.092(9) -0.023(8) -0.014(6) 0.013(7) C36 0.068(8) 0.098(9) 0.093(9) -0.009(7) -0.003(7) 0.007(6) C37 0.074(9) 0.102(9) 0.091(9) -0.008(7) -0.001(7) 0.017(7) C38 0.091(11) 0.146(13) 0.088(9) -0.003(9) -0.026(8) -0.009(9) C40 0.085(9) 0.099(9) 0.088(9) -0.005(7) 0.006(7) -0.010(7) C41 0.070(8) 0.125(10) 0.064(7) -0.001(7) -0.001(6) -0.002(7) C42 0.088(11) 0.26(2) 0.104(11) -0.029(13) 0.035(9) 0.000(12) C45 0.081(9) 0.103(10) 0.110(10) -0.013(9) 0.005(8) 0.014(7) C46 0.111(11) 0.122(12) 0.078(9) -0.023(8) -0.007(7) 0.032(7) C47 0.094(9) 0.171(11) 0.111(9) -0.043(6) -0.043(7) 0.054(7) F52 0.083(7) 0.222(15) 0.195(15) -0.055(11) -0.031(7) 0.046(7) F53 0.149(11) 0.199(13) 0.113(7) -0.038(7) -0.064(7) 0.079(9) C48 0.110(11) 0.138(10) 0.110(13) -0.046(9) -0.017(9) 0.033(7) F54 0.194(15) 0.170(12) 0.170(15) -0.055(12) -0.081(12) -0.003(10) F55 0.173(13) 0.216(16) 0.071(7) -0.016(8) -0.010(6) 0.090(10) F50 0.155(11) 0.146(11) 0.108(8) -0.022(6) -0.003(7) 0.082(8) F51 0.177(13) 0.126(11) 0.101(9) 0.012(7) 0.000(8) 0.016(7) C49 0.067(8) 0.145(13) 0.100(10) -0.039(10) -0.007(7) 0.015(8) C56 0.084(10) 0.100(11) 0.152(15) -0.034(10) 0.010(10) 0.007(8) C57 0.058(7) 0.095(10) 0.132(12) -0.028(9) 0.004(8) 0.003(6) C58 0.096(10) 0.106(10) 0.093(9) -0.007(8) 0.021(8) 0.006(8) C59 0.089(9) 0.100(10) 0.092(9) -0.009(8) 0.002(7) 0.005(7) C60 0.070(8) 0.101(10) 0.085(9) -0.005(7) -0.003(7) -0.002(6) C61 0.088(9) 0.096(9) 0.094(9) -0.005(7) 0.008(8) 0.006(7) C62 0.077(8) 0.107(11) 0.095(9) -0.018(8) 0.008(7) -0.004(7) C64 0.097(11) 0.116(12) 0.110(11) -0.009(9) 0.025(9) -0.014(9) C65 0.134(16) 0.141(15) 0.23(3) -0.042(16) 0.092(17) -0.019(12) C68 0.092(10) 0.105(10) 0.087(9) 0.011(7) 0.000(7) 0.016(8) C69 0.064(7) 0.108(10) 0.072(7) -0.009(7) 0.023(6) 0.009(7) C70 0.115(12) 0.088(9) 0.095(9) 0.001(7) 0.036(9) 0.007(8) C71 0.079(9) 0.104(10) 0.081(8) 0.001(7) 0.011(7) 0.023(7) C72 0.073(8) 0.117(11) 0.083(8) 0.005(7) 0.023(7) 0.001(7) C73 0.067(8) 0.123(11) 0.119(12) -0.002(9) 0.006(8) 0.014(7) C77 0.055(7) 0.112(10) 0.084(8) -0.012(7) 0.008(6) 0.004(6) C78 0.054(6) 0.109(10) 0.070(7) -0.007(7) 0.009(5) 0.005(6) C79 0.091(9) 0.110(10) 0.073(8) -0.009(7) 0.021(7) 0.019(7) C80 0.052(6) 0.089(9) 0.091(8) -0.010(7) 0.006(6) 0.014(5) C81 0.066(7) 0.104(9) 0.081(8) -0.004(7) -0.010(6) 0.000(6) C82 0.076(8) 0.110(10) 0.071(7) -0.017(7) -0.011(6) 0.014(7) C84 0.074(9) 0.138(12) 0.124(12) 0.005(9) 0.037(8) 0.002(8) C85 0.090(10) 0.113(12) 0.114(11) 0.012(8) 0.001(8) -0.002(8) C86 0.090(10) 0.098(10) 0.140(13) -0.005(9) -0.009(9) 0.021(7) C87 0.104(12) 0.119(12) 0.149(15) 0.019(11) -0.021(11) -0.018(9) C88 0.052(6) 0.090(9) 0.104(9) -0.007(8) 0.008(6) -0.003(6) C89 0.062(7) 0.115(11) 0.084(8) -0.002(8) 0.003(6) -0.004(6) C90 0.072(8) 0.107(11) 0.088(9) 0.006(7) 0.008(7) -0.003(7) C91 0.052(6) 0.117(11) 0.074(7) -0.013(8) -0.001(5) -0.005(6) C92 0.057(7) 0.118(11) 0.084(8) 0.002(8) 0.009(6) -0.002(7) C93 0.061(7) 0.108(11) 0.082(8) -0.006(7) -0.003(6) 0.001(6) C95 0.064(7) 0.091(8) 0.088(8) -0.001(7) 0.017(6) -0.015(6) C96 0.048(6) 0.115(10) 0.076(8) -0.010(7) -0.001(5) -0.013(6) C97 0.096(10) 0.116(11) 0.110(11) -0.024(8) 0.022(8) 0.005(8) C98 0.063(8) 0.107(10) 0.110(10) -0.011(8) 0.020(7) 0.006(6) C99 0.035(8) 0.129(12) 0.069(8) 0.027(6) -0.006(6) 0.010(6) C101 0.060(6) 0.069(8) 0.058(8) 0.002(7) 0.022(5) 0.012(6) F103 0.089(12) 0.168(14) 0.158(17) 0.093(9) -0.077(11) -0.059(9) F104 0.121(14) 0.29(2) 0.093(10) 0.034(11) 0.026(8) 0.130(15) C100 0.070(7) 0.107(10) 0.065(9) 0.017(5) -0.002(6) -0.005(6) F105 0.072(8) 0.169(12) 0.070(6) -0.010(6) -0.003(5) 0.001(7) F106 0.077(8) 0.162(11) 0.091(9) 0.057(7) 0.031(7) 0.041(9) F107 0.101(9) 0.122(10) 0.083(8) 0.030(6) 0.053(7) 0.035(7) F108 0.087(8) 0.064(6) 0.084(8) 0.011(4) 0.015(6) -0.004(5) C102 0.085(9) 0.095(9) 0.083(8) -0.011(7) 0.033(7) 0.015(7) B11 0.075(9) 0.082(9) 0.081(9) 0.002(8) 0.024(7) 0.008(7) B20 0.084(11) 0.085(10) 0.096(11) 0.006(8) 0.006(9) 0.006(8) B66 0.080(10) 0.095(12) 0.063(8) 0.003(7) -0.002(7) 0.025(8) B75 0.050(7) 0.126(14) 0.077(9) 0.014(9) -0.003(6) -0.004(8) O12 0.066(5) 0.107(6) 0.085(5) 0.002(5) 0.015(4) 0.012(4) O19 0.087(6) 0.116(7) 0.077(5) -0.004(5) 0.006(5) 0.002(5) O21 0.095(7) 0.108(7) 0.090(6) 0.010(5) 0.020(5) 0.005(5) O28 0.061(5) 0.101(6) 0.093(5) 0.009(4) 0.016(4) 0.006(4) O67 0.087(6) 0.105(6) 0.086(6) 0.005(5) 0.018(5) 0.015(5) O74 0.069(5) 0.119(7) 0.093(6) -0.023(5) 0.023(4) 0.001(5) O76 0.074(5) 0.098(6) 0.083(6) -0.009(5) 0.000(4) 0.000(4) O83 0.073(5) 0.103(7) 0.097(6) -0.017(5) 0.016(4) 0.009(4) S1 0.070(2) 0.124(3) 0.080(2) -0.0127(18) 0.0153(15) -0.0069(17) S39 0.077(2) 0.176(4) 0.085(2) -0.019(2) 0.0077(18) -0.012(2) S63 0.100(3) 0.118(3) 0.140(4) -0.021(2) 0.040(2) -0.012(2) S94 0.080(2) 0.104(3) 0.098(2) -0.0037(18) 0.0224(18) -0.0003(17) C1C 0.114(13) 0.154(14) 0.074(8) 0.003(9) 0.020(9) 0.010(10) C5C 0.119(14) 0.167(16) 0.089(10) -0.029(10) 0.051(10) -0.015(12) C6C 0.087(11) 0.148(14) 0.093(10) -0.034(10) -0.005(8) 0.012(9) C3C 0.156(19) 0.122(13) 0.110(12) -0.013(10) 0.031(12) -0.021(12) C2C 0.092(12) 0.150(15) 0.133(14) -0.018(12) 0.024(11) -0.019(11) C4C 0.086(12) 0.167(17) 0.125(14) -0.024(12) -0.004(10) 0.010(10) _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 C2 C3 1.353(18) . ? C2 C10 1.453(18) . ? C2 S1 1.754(15) . ? C3 C102 1.446(17) . ? C3 C4 1.452(17) . ? C4 C5 1.389(17) . ? C4 C9 1.416(18) . ? C5 C6 1.379(17) . ? C5 H5 0.9500 . ? C6 C7 1.401(18) . ? C6 H6 0.9500 . ? C7 C8 1.376(18) . ? C7 B11 1.57(2) . ? C8 C9 1.389(17) . ? C8 H8 0.9500 . ? C9 S1 1.726(12) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C13 O12 1.430(15) . ? C13 C14 1.51(2) . ? C13 C27 1.53(2) . ? C13 H13 1.0000 . ? C14 C15 1.326(18) . ? C14 C25 1.44(2) . ? C15 C16 1.442(19) . ? C15 H15 0.9500 . ? C16 C23 1.389(19) . ? C16 C17 1.48(2) . ? C17 C29 1.53(2) . ? C17 C30 1.54(2) . ? C17 C18 1.553(19) . ? C18 O19 1.449(16) . ? C18 C22 1.511(19) . ? C18 H18 1.0000 . ? C22 O21 1.427(16) . ? C22 C23 1.55(2) . ? C22 H22 1.0000 . ? C23 C24 1.327(19) . ? C24 C25 1.39(2) . ? C24 H24 0.9500 . ? C25 C26 1.47(2) . ? C26 C27 1.50(2) . ? C26 C32 1.54(2) . ? C26 C31 1.59(2) . ? C27 O28 1.447(14) . ? C27 H27 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C41 1.368(18) . ? C33 C34 1.415(19) . ? C33 B20 1.57(2) . ? C34 C35 1.46(2) . ? C34 H34 0.9500 . ? C35 C36 1.358(18) . ? C35 H35 0.9500 . ? C36 C37 1.42(2) . ? C36 C40 1.432(18) . ? C37 C38 1.31(2) . ? C37 C45 1.508(19) . ? C38 C42 1.54(2) . ? C38 S39 1.734(14) . ? C40 C41 1.360(19) . ? C40 S39 1.692(15) . ? C41 H41 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C45 C49 1.352(19) . ? C45 C46 1.473(11) . ? C45 C46B 1.480(12) . ? C46 F50 1.341(11) . ? C46 F51 1.352(11) . ? C46 C47 1.516(11) . ? C47 F53 1.351(11) . ? C47 F52 1.352(11) . ? C47 C48 1.522(11) . ? C48 F55 1.346(11) . ? C48 F54 1.352(11) . ? C48 C49 1.472(11) . ? C46B F50B 1.349(12) . ? C46B F51B 1.350(12) . ? C46B C47B 1.521(12) . ? C47B F53B 1.351(12) . ? C47B F52B 1.352(12) . ? C47B C48B 1.521(12) . ? C47B F51B 1.58(14) . ? F52B C48B 1.65(13) . ? F53B F51B 1.49(11) . ? C48B F55B 1.349(12) . ? C48B F54B 1.351(12) . ? C48B C49 1.479(12) . ? C49 C56 1.54(2) . ? C56 C64 1.35(2) . ? C56 C57 1.46(2) . ? C57 C62 1.40(2) . ? C57 C58 1.41(2) . ? C58 C59 1.38(2) . ? C58 H58 0.9500 . ? C59 C60 1.388(19) . ? C59 H59 0.9500 . ? C60 C61 1.40(2) . ? C60 B66 1.57(2) . ? C61 C62 1.38(2) . ? C61 H61 0.9500 . ? C62 S63 1.732(16) . ? C64 C65 1.46(2) . ? C64 S63 1.715(18) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C68 O67 1.454(17) . ? C68 C82 1.53(2) . ? C68 C69 1.560(18) . ? C68 H68 1.0000 . ? C69 C70 1.36(2) . ? C69 C80 1.360(18) . ? C70 C71 1.43(2) . ? C70 H70 0.9500 . ? C71 C78 1.380(18) . ? C71 C72 1.487(19) . ? C72 C84 1.458(19) . ? C72 C73 1.52(2) . ? C72 C85 1.53(2) . ? C73 O74 1.419(18) . ? C73 C77 1.59(2) . ? C73 H73 1.0000 . ? C77 O76 1.438(15) . ? C77 C78 1.501(17) . ? C77 H77 1.0000 . ? C78 C79 1.476(19) . ? C79 C80 1.320(18) . ? C79 H79 0.9500 . ? C80 C81 1.516(18) . ? C81 C87 1.48(2) . ? C81 C86 1.55(2) . ? C81 C82 1.556(18) . ? C82 O83 1.464(16) . ? C82 H82 1.0000 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 C89 1.359(18) . ? C88 C96 1.389(18) . ? C88 B75 1.60(2) . ? C89 C90 1.42(2) . ? C89 H89 0.9500 . ? C90 C91 1.383(19) . ? C90 H90 0.9500 . ? C91 C95 1.374(18) . ? C91 C92 1.465(18) . ? C92 C93 1.374(19) . ? C92 C98 1.49(2) . ? C93 C97 1.50(2) . ? C93 S94 1.716(15) . ? C95 C96 1.417(18) . ? C95 S94 1.739(14) . ? C96 H96 0.9500 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C102 1.370(18) . ? C98 C99 1.477(11) . ? C98 C99B 1.480(12) . ? C99 F103 1.340(11) . ? C99 F104 1.350(11) . ? C99 C100 1.510(11) . ? C101 F107 1.350(10) . ? C101 F108 1.359(11) . ? C101 C102 1.479(11) . ? C101 C100 1.522(11) . ? C100 F106 1.345(11) . ? C100 F105 1.360(11) . ? C99B F13B 1.349(12) . ? C99B F14B 1.350(12) . ? C99B C10B 1.519(12) . ? C11B F17B 1.346(12) . ? C11B F18B 1.348(12) . ? C11B C102 1.475(12) . ? C11B C10B 1.520(12) . ? C10B F16B 1.348(12) . ? C10B F15B 1.350(12) . ? B11 O12 1.324(17) . ? B11 O28 1.358(17) . ? B20 O21 1.326(19) . ? B20 O19 1.412(18) . ? B66 O83 1.348(18) . ? B66 O67 1.364(19) . ? B75 O76 1.340(19) . ? B75 O74 1.384(18) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C1B H1B 0.9500 . ? C2B C3B 1.3900 . ? C2B H2B 0.9500 . ? C3B C4B 1.3900 . ? C3B H3B 0.9500 . ? C4B C5B 1.3900 . ? C4B H4B 0.9500 . ? C5B C6B 1.3900 . ? C5B H5B 0.9500 . ? C6B H6B 0.9500 . ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C1D H1D 0.9500 . ? C2D C3D 1.3900 . ? C2D H2D 0.9500 . ? C3D C4D 1.3900 . ? C3D H3D 0.9500 . ? C4D C5D 1.3900 . ? C4D H4D 0.9500 . ? C5D C6D 1.3900 . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C1D2 C2D2 1.3900 . ? C1D2 C6D2 1.3900 . ? C1D2 H1D2 0.9500 . ? C2D2 C3D2 1.3900 . ? C2D2 H2D2 0.9500 . ? C3D2 C4D2 1.3900 . ? C3D2 H3D2 0.9500 . ? C4D2 C5D2 1.3900 . ? C4D2 H4D2 0.9500 . ? C5D2 C6D2 1.3900 . ? C5D2 H5D2 0.9500 . ? C6D2 H6D2 0.9500 . ? C1C C5C 1.3900 . ? C1C C4C 1.3900 . ? C1C H1C 0.9500 . ? C5C C6C 1.3900 . ? C5C H5C 0.9500 . ? C6C C3C 1.3900 . ? C6C H6C 0.9500 . ? C3C C2C 1.3900 . ? C3C H3C 0.9500 . ? C2C C4C 1.3900 . ? C2C H2C 0.9500 . ? C4C H4C 0.9500 . ? C6E C2E 1.504(12) . ? C6E C6E 1.878(11) 3_554 ? C6E H6E1 0.9900 . ? C6E H6E2 0.9900 . ? C3E C2E 1.518(12) . ? C3E H3E1 0.9800 . ? C3E H3E2 0.9800 . ? C3E H3E3 0.9800 . ? C2E H2E1 0.9900 . ? C2E H2E2 0.9900 . ? 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 C3 C2 C10 129.2(13) . . ? C3 C2 S1 111.6(10) . . ? C10 C2 S1 119.1(9) . . ? C2 C3 C102 122.9(11) . . ? C2 C3 C4 114.6(12) . . ? C102 C3 C4 122.3(11) . . ? C5 C4 C9 118.7(11) . . ? C5 C4 C3 131.6(12) . . ? C9 C4 C3 109.5(11) . . ? C6 C5 C4 117.9(12) . . ? C6 C5 H5 121.0 . . ? C4 C5 H5 121.0 . . ? C5 C6 C7 124.7(13) . . ? C5 C6 H6 117.6 . . ? C7 C6 H6 117.6 . . ? C8 C7 C6 116.3(12) . . ? C8 C7 B11 123.3(12) . . ? C6 C7 B11 120.5(13) . . ? C7 C8 C9 121.3(11) . . ? C7 C8 H8 119.3 . . ? C9 C8 H8 119.3 . . ? C8 C9 C4 120.8(11) . . ? C8 C9 S1 126.4(10) . . ? C4 C9 S1 112.8(9) . . ? C2 C10 H10A 109.5 . . ? C2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O12 C13 C14 112.0(11) . . ? O12 C13 C27 105.9(10) . . ? C14 C13 C27 103.6(12) . . ? O12 C13 H13 111.6 . . ? C14 C13 H13 111.6 . . ? C27 C13 H13 111.6 . . ? C15 C14 C25 122.0(13) . . ? C15 C14 C13 129.9(13) . . ? C25 C14 C13 108.1(12) . . ? C14 C15 C16 120.2(13) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C23 C16 C15 116.1(13) . . ? C23 C16 C17 115.3(12) . . ? C15 C16 C17 128.1(12) . . ? C16 C17 C29 112.3(11) . . ? C16 C17 C30 113.4(12) . . ? C29 C17 C30 107.2(13) . . ? C16 C17 C18 100.7(11) . . ? C29 C17 C18 113.5(12) . . ? C30 C17 C18 109.8(11) . . ? O19 C18 C22 103.1(10) . . ? O19 C18 C17 112.5(10) . . ? C22 C18 C17 107.6(12) . . ? O19 C18 H18 111.1 . . ? C22 C18 H18 111.1 . . ? C17 C18 H18 111.1 . . ? O21 C22 C18 106.2(11) . . ? O21 C22 C23 111.8(11) . . ? C18 C22 C23 104.2(11) . . ? O21 C22 H22 111.4 . . ? C18 C22 H22 111.4 . . ? C23 C22 H22 111.4 . . ? C24 C23 C16 123.7(13) . . ? C24 C23 C22 129.3(13) . . ? C16 C23 C22 106.6(13) . . ? C23 C24 C25 120.8(13) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C14 116.7(13) . . ? C24 C25 C26 131.6(14) . . ? C14 C25 C26 111.4(13) . . ? C25 C26 C27 104.2(12) . . ? C25 C26 C32 114.9(14) . . ? C27 C26 C32 113.1(12) . . ? C25 C26 C31 105.5(12) . . ? C27 C26 C31 107.1(14) . . ? C32 C26 C31 111.4(16) . . ? O28 C27 C26 113.6(11) . . ? O28 C27 C13 102.0(10) . . ? C26 C27 C13 107.9(11) . . ? O28 C27 H27 111.0 . . ? C26 C27 H27 111.0 . . ? C13 C27 H27 111.0 . . ? C17 C29 H29A 109.5 . . ? C17 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C17 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C17 C30 H30A 109.5 . . ? C17 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C17 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C26 C31 H31A 109.5 . . ? C26 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C26 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C26 C32 H32A 109.5 . . ? C26 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C26 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C41 C33 C34 120.3(13) . . ? C41 C33 B20 124.4(12) . . ? C34 C33 B20 115.3(13) . . ? C33 C34 C35 118.2(13) . . ? C33 C34 H34 120.9 . . ? C35 C34 H34 120.9 . . ? C36 C35 C34 118.4(12) . . ? C36 C35 H35 120.8 . . ? C34 C35 H35 120.8 . . ? C35 C36 C37 128.9(12) . . ? C35 C36 C40 122.3(13) . . ? C37 C36 C40 108.8(12) . . ? C38 C37 C36 114.6(12) . . ? C38 C37 C45 120.4(14) . . ? C36 C37 C45 125.0(12) . . ? C37 C38 C42 128.8(13) . . ? C37 C38 S39 113.0(13) . . ? C42 C38 S39 118.1(11) . . ? C41 C40 C36 118.0(13) . . ? C41 C40 S39 129.3(11) . . ? C36 C40 S39 112.7(11) . . ? C40 C41 C33 122.7(12) . . ? C40 C41 H41 118.6 . . ? C33 C41 H41 118.6 . . ? C38 C42 H42A 109.5 . . ? C38 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C38 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C49 C45 C46 108.7(12) . . ? C49 C45 C46B 113(5) . . ? C46 C45 C46B 9(3) . . ? C49 C45 C37 129.3(11) . . ? C46 C45 C37 121.4(12) . . ? C46B C45 C37 118(5) . . ? F50 C46 F51 101.1(16) . . ? F50 C46 C45 111.8(12) . . ? F51 C46 C45 111.7(13) . . ? F50 C46 C47 113.3(13) . . ? F51 C46 C47 114.2(13) . . ? C45 C46 C47 104.9(11) . . ? F53 C47 F52 105.2(15) . . ? F53 C47 C46 113.8(13) . . ? F52 C47 C46 107.7(13) . . ? F53 C47 C48 114.4(13) . . ? F52 C47 C48 112.8(14) . . ? C46 C47 C48 102.9(10) . . ? F55 C48 F54 105.1(18) . . ? F55 C48 C49 114.4(13) . . ? F54 C48 C49 116.7(14) . . ? F55 C48 C47 107.9(13) . . ? F54 C48 C47 108.8(14) . . ? C49 C48 C47 103.5(11) . . ? F50B C46B F51B 143(7) . . ? F50B C46B C45 111(6) . . ? F51B C46B C45 105(7) . . ? F50B C46B C47B 99(9) . . ? F51B C46B C47B 66(7) . . ? C45 C46B C47B 98(8) . . ? F53B C47B F52B 143(10) . . ? F53B C47B C46B 111(7) . . ? F52B C47B C46B 105(9) . . ? F53B C47B C48B 106(8) . . ? F52B C47B C48B 70(6) . . ? C46B C47B C48B 109(9) . . ? F53B C47B F51B 61(5) . . ? F52B C47B F51B 148(9) . . ? C46B C47B F51B 52(3) . . ? C48B C47B F51B 135(10) . . ? C47B F52B C48B 60(4) . . ? C47B F53B F51B 67(6) . . ? F55B C48B F54B 92(8) . . ? F55B C48B C49 103(7) . . ? F54B C48B C49 101(6) . . ? F55B C48B C47B 109(8) . . ? F54B C48B C47B 148(9) . . ? C49 C48B C47B 96(6) . . ? F55B C48B F52B 125(7) . . ? F54B C48B F52B 98(7) . . ? C49 C48B F52B 127(7) . . ? C47B C48B F52B 50(3) . . ? C46B F51B F53B 112(8) . . ? C46B F51B C47B 62(4) . . ? F53B F51B C47B 52(4) . . ? C45 C49 C48 112.0(13) . . ? C45 C49 C48B 112(4) . . ? C48 C49 C48B 17(4) . . ? C45 C49 C56 126.0(12) . . ? C48 C49 C56 121.8(13) . . ? C48B C49 C56 118(4) . . ? C64 C56 C57 113.9(15) . . ? C64 C56 C49 124.6(15) . . ? C57 C56 C49 121.2(18) . . ? C62 C57 C58 117.9(13) . . ? C62 C57 C56 110.1(16) . . ? C58 C57 C56 131.9(16) . . ? C59 C58 C57 120.5(14) . . ? C59 C58 H58 119.8 . . ? C57 C58 H58 119.8 . . ? C58 C59 C60 120.5(15) . . ? C58 C59 H59 119.8 . . ? C60 C59 H59 119.8 . . ? C59 C60 C61 120.2(14) . . ? C59 C60 B66 120.8(14) . . ? C61 C60 B66 119.1(13) . . ? C62 C61 C60 118.8(14) . . ? C62 C61 H61 120.6 . . ? C60 C61 H61 120.6 . . ? C61 C62 C57 121.8(14) . . ? C61 C62 S63 126.7(13) . . ? C57 C62 S63 111.3(11) . . ? C56 C64 C65 125.9(17) . . ? C56 C64 S63 111.7(13) . . ? C65 C64 S63 122.3(15) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? O67 C68 C82 106.2(12) . . ? O67 C68 C69 110.0(11) . . ? C82 C68 C69 103.1(10) . . ? O67 C68 H68 112.3 . . ? C82 C68 H68 112.3 . . ? C69 C68 H68 112.3 . . ? C70 C69 C80 123.7(12) . . ? C70 C69 C68 126.5(14) . . ? C80 C69 C68 109.7(11) . . ? C69 C70 C71 118.2(13) . . ? C69 C70 H70 120.9 . . ? C71 C70 H70 120.9 . . ? C78 C71 C70 118.3(13) . . ? C78 C71 C72 112.8(11) . . ? C70 C71 C72 128.9(13) . . ? C84 C72 C71 108.1(12) . . ? C84 C72 C73 111.6(12) . . ? C71 C72 C73 99.7(11) . . ? C84 C72 C85 111.4(12) . . ? C71 C72 C85 113.3(11) . . ? C73 C72 C85 112.1(12) . . ? O74 C73 C72 116.1(11) . . ? O74 C73 C77 104.4(12) . . ? C72 C73 C77 108.2(12) . . ? O74 C73 H73 109.3 . . ? C72 C73 H73 109.3 . . ? C77 C73 H73 109.3 . . ? O76 C77 C78 111.4(10) . . ? O76 C77 C73 103.2(10) . . ? C78 C77 C73 98.8(10) . . ? O76 C77 H77 114.0 . . ? C78 C77 H77 114.0 . . ? C73 C77 H77 114.0 . . ? C71 C78 C79 120.3(11) . . ? C71 C78 C77 112.0(11) . . ? C79 C78 C77 127.7(12) . . ? C80 C79 C78 118.0(13) . . ? C80 C79 H79 121.0 . . ? C78 C79 H79 121.0 . . ? C79 C80 C69 121.2(12) . . ? C79 C80 C81 124.8(13) . . ? C69 C80 C81 113.9(11) . . ? C87 C81 C80 116.8(12) . . ? C87 C81 C86 108.4(13) . . ? C80 C81 C86 109.9(11) . . ? C87 C81 C82 113.7(12) . . ? C80 C81 C82 101.9(11) . . ? C86 C81 C82 105.5(10) . . ? O83 C82 C68 103.5(11) . . ? O83 C82 C81 112.2(11) . . ? C68 C82 C81 108.4(11) . . ? O83 C82 H82 110.8 . . ? C68 C82 H82 110.8 . . ? C81 C82 H82 110.8 . . ? C72 C84 H84A 109.5 . . ? C72 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C72 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C72 C85 H85A 109.5 . . ? C72 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C72 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C81 C86 H86A 109.5 . . ? C81 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C81 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C81 C87 H87A 109.5 . . ? C81 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C81 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C89 C88 C96 120.8(13) . . ? C89 C88 B75 117.8(13) . . ? C96 C88 B75 121.1(13) . . ? C88 C89 C90 123.5(14) . . ? C88 C89 H89 118.2 . . ? C90 C89 H89 118.2 . . ? C91 C90 C89 114.7(13) . . ? C91 C90 H90 122.6 . . ? C89 C90 H90 122.6 . . ? C95 C91 C90 122.7(12) . . ? C95 C91 C92 111.8(13) . . ? C90 C91 C92 125.4(14) . . ? C93 C92 C91 111.6(13) . . ? C93 C92 C98 123.9(12) . . ? C91 C92 C98 124.3(13) . . ? C92 C93 C97 127.3(13) . . ? C92 C93 S94 112.9(10) . . ? C97 C93 S94 119.8(11) . . ? C91 C95 C96 121.2(12) . . ? C91 C95 S94 112.0(10) . . ? C96 C95 S94 126.7(11) . . ? C88 C96 C95 116.8(13) . . ? C88 C96 H96 121.6 . . ? C95 C96 H96 121.6 . . ? C93 C97 H97A 109.5 . . ? C93 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C93 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C102 C98 C99 110.3(12) . . ? C102 C98 C99B 111(3) . . ? C99 C98 C99B 14(3) . . ? C102 C98 C92 128.0(10) . . ? C99 C98 C92 121.5(11) . . ? C99B C98 C92 121(3) . . ? F103 C99 F104 111.1(18) . . ? F103 C99 C98 111.1(12) . . ? F104 C99 C98 116.4(12) . . ? F103 C99 C100 104.0(13) . . ? F104 C99 C100 108.9(14) . . ? C98 C99 C100 104.4(11) . . ? F107 C101 F108 101.9(11) . . ? F107 C101 C102 115.4(10) . . ? F108 C101 C102 112.2(10) . . ? F107 C101 C100 110.6(12) . . ? F108 C101 C100 113.3(11) . . ? C102 C101 C100 103.8(10) . . ? F106 C100 F105 103.8(13) . . ? F106 C100 C99 117.1(12) . . ? F105 C100 C99 111.7(12) . . ? F106 C100 C101 113.4(12) . . ? F105 C100 C101 106.5(11) . . ? C99 C100 C101 104.1(9) . . ? F13B C99B F14B 94(4) . . ? F13B C99B C98 116(5) . . ? F14B C99B C98 115(4) . . ? F13B C99B C10B 117(5) . . ? F14B C99B C10B 111(5) . . ? C98 C99B C10B 105(4) . . ? F17B C11B F18B 116(5) . . ? F17B C11B C102 121(4) . . ? F18B C11B C102 103(4) . . ? F17B C11B C10B 112(4) . . ? F18B C11B C10B 91(5) . . ? C102 C11B C10B 110(4) . . ? F16B C10B F15B 118(5) . . ? F16B C10B C99B 106(5) . . ? F15B C10B C99B 109(4) . . ? F16B C10B C11B 116(5) . . ? F15B C10B C11B 111(5) . . ? C99B C10B C11B 93(4) . . ? C98 C102 C3 128.9(11) . . ? C98 C102 C11B 102(3) . . ? C3 C102 C11B 129(3) . . ? C98 C102 C101 110.1(11) . . ? C3 C102 C101 120.5(12) . . ? C11B C102 C101 16(2) . . ? O12 B11 O28 115.5(11) . . ? O12 B11 C7 125.3(12) . . ? O28 B11 C7 119.0(12) . . ? O21 B20 O19 113.5(14) . . ? O21 B20 C33 127.7(13) . . ? O19 B20 C33 118.6(14) . . ? O83 B66 O67 116.0(12) . . ? O83 B66 C60 121.1(14) . . ? O67 B66 C60 122.8(14) . . ? O76 B75 O74 115.7(13) . . ? O76 B75 C88 120.7(13) . . ? O74 B75 C88 123.2(15) . . ? B11 O12 C13 106.1(10) . . ? B20 O19 C18 106.0(11) . . ? B20 O21 C22 107.3(11) . . ? B11 O28 C27 106.4(10) . . ? B66 O67 C68 105.4(11) . . ? B75 O74 C73 106.6(12) . . ? B75 O76 C77 107.1(11) . . ? B66 O83 C82 107.0(11) . . ? C9 S1 C2 91.4(6) . . ? C40 S39 C38 90.8(8) . . ? C64 S63 C62 92.7(8) . . ? C93 S94 C95 91.8(7) . . ? C2B C1B C6B 120.0 . . ? C2B C1B H1B 120.0 . . ? C6B C1B H1B 120.0 . . ? C1B C2B C3B 120.0 . . ? C1B C2B H2B 120.0 . . ? C3B C2B H2B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C4B C3B H3B 120.0 . . ? C5B C4B C3B 120.0 . . ? C5B C4B H4B 120.0 . . ? C3B C4B H4B 120.0 . . ? C4B C5B C6B 120.0 . . ? C4B C5B H5B 120.0 . . ? C6B C5B H5B 120.0 . . ? C5B C6B C1B 120.0 . . ? C5B C6B H6B 120.0 . . ? C1B C6B H6B 120.0 . . ? C2D C1D C6D 120.0 . . ? C2D C1D H1D 120.0 . . ? C6D C1D H1D 120.0 . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C2D C3D C4D 120.0 . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D H4D 120.0 . . ? C3D C4D H4D 120.0 . . ? C4D C5D C6D 120.0 . . ? C4D C5D H5D 120.0 . . ? C6D C5D H5D 120.0 . . ? C5D C6D C1D 120.0 . . ? C5D C6D H6D 120.0 . . ? C1D C6D H6D 120.0 . . ? C2D2 C1D2 C6D2 120.0 . . ? C2D2 C1D2 H1D2 120.0 . . ? C6D2 C1D2 H1D2 120.0 . . ? C1D2 C2D2 C3D2 120.0 . . ? C1D2 C2D2 H2D2 120.0 . . ? C3D2 C2D2 H2D2 120.0 . . ? C2D2 C3D2 C4D2 120.0 . . ? C2D2 C3D2 H3D2 120.0 . . ? C4D2 C3D2 H3D2 120.0 . . ? C5D2 C4D2 C3D2 120.0 . . ? C5D2 C4D2 H4D2 120.0 . . ? C3D2 C4D2 H4D2 120.0 . . ? C4D2 C5D2 C6D2 120.0 . . ? C4D2 C5D2 H5D2 120.0 . . ? C6D2 C5D2 H5D2 120.0 . . ? C5D2 C6D2 C1D2 120.0 . . ? C5D2 C6D2 H6D2 120.0 . . ? C1D2 C6D2 H6D2 120.0 . . ? C5C C1C C4C 120.0 . . ? C5C C1C H1C 120.0 . . ? C4C C1C H1C 120.0 . . ? C1C C5C C6C 120.0 . . ? C1C C5C H5C 120.0 . . ? C6C C5C H5C 120.0 . . ? C3C C6C C5C 120.0 . . ? C3C C6C H6C 120.0 . . ? C5C C6C H6C 120.0 . . ? C2C C3C C6C 120.0 . . ? C2C C3C H3C 120.0 . . ? C6C C3C H3C 120.0 . . ? C3C C2C C4C 120.0 . . ? C3C C2C H2C 120.0 . . ? C4C C2C H2C 120.0 . . ? C2C C4C C1C 120.0 . . ? C2C C4C H4C 120.0 . . ? C1C C4C H4C 120.0 . . ? C2E C6E C6E 117.0(13) . 3_554 ? C2E C6E H6E1 108.1 . . ? C6E C6E H6E1 108.1 3_554 . ? C2E C6E H6E2 108.0 . . ? C6E C6E H6E2 108.0 3_554 . ? H6E1 C6E H6E2 107.3 . . ? C2E C3E H3E1 109.5 . . ? C2E C3E H3E2 109.5 . . ? H3E1 C3E H3E2 109.5 . . ? C2E C3E H3E3 109.5 . . ? H3E1 C3E H3E3 109.5 . . ? H3E2 C3E H3E3 109.5 . . ? C6E C2E C3E 108.9(15) . . ? C6E C2E H2E1 109.9 . . ? C3E C2E H2E1 109.9 . . ? C6E C2E H2E2 109.9 . . ? C3E C2E H2E2 109.9 . . ? H2E1 C2E H2E2 108.3 . . ? 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 C10 C2 C3 C102 4(2) . . . . ? S1 C2 C3 C102 -177.1(11) . . . . ? C10 C2 C3 C4 179.9(14) . . . . ? S1 C2 C3 C4 -1.6(16) . . . . ? C2 C3 C4 C5 176.5(14) . . . . ? C102 C3 C4 C5 -8(2) . . . . ? C2 C3 C4 C9 1.5(16) . . . . ? C102 C3 C4 C9 176.9(12) . . . . ? C9 C4 C5 C6 -6.1(18) . . . . ? C3 C4 C5 C6 179.2(13) . . . . ? C4 C5 C6 C7 3.6(19) . . . . ? C5 C6 C7 C8 0.0(19) . . . . ? C5 C6 C7 B11 179.0(12) . . . . ? C6 C7 C8 C9 -0.9(19) . . . . ? B11 C7 C8 C9 -179.9(12) . . . . ? C7 C8 C9 C4 -1.8(19) . . . . ? C7 C8 C9 S1 -179.8(10) . . . . ? C5 C4 C9 C8 5.4(18) . . . . ? C3 C4 C9 C8 -178.8(12) . . . . ? C5 C4 C9 S1 -176.4(9) . . . . ? C3 C4 C9 S1 -0.6(14) . . . . ? O12 C13 C14 C15 51.0(18) . . . . ? C27 C13 C14 C15 164.7(13) . . . . ? O12 C13 C14 C25 -127.6(12) . . . . ? C27 C13 C14 C25 -13.9(13) . . . . ? C25 C14 C15 C16 4.3(19) . . . . ? C13 C14 C15 C16 -174.2(12) . . . . ? C14 C15 C16 C23 -6.9(18) . . . . ? C14 C15 C16 C17 -177.8(13) . . . . ? C23 C16 C17 C29 139.7(13) . . . . ? C15 C16 C17 C29 -49.3(19) . . . . ? C23 C16 C17 C30 -98.6(15) . . . . ? C15 C16 C17 C30 72.4(18) . . . . ? C23 C16 C17 C18 18.6(15) . . . . ? C15 C16 C17 C18 -170.4(13) . . . . ? C16 C17 C18 O19 89.4(12) . . . . ? C29 C17 C18 O19 -30.8(16) . . . . ? C30 C17 C18 O19 -150.7(12) . . . . ? C16 C17 C18 C22 -23.5(14) . . . . ? C29 C17 C18 C22 -143.7(12) . . . . ? C30 C17 C18 C22 96.4(14) . . . . ? O19 C18 C22 O21 19.8(12) . . . . ? C17 C18 C22 O21 138.9(11) . . . . ? O19 C18 C22 C23 -98.4(11) . . . . ? C17 C18 C22 C23 20.7(14) . . . . ? C15 C16 C23 C24 8(2) . . . . ? C17 C16 C23 C24 -179.7(13) . . . . ? C15 C16 C23 C22 -178.4(11) . . . . ? C17 C16 C23 C22 -6.3(16) . . . . ? O21 C22 C23 C24 49.2(19) . . . . ? C18 C22 C23 C24 163.5(14) . . . . ? O21 C22 C23 C16 -123.7(12) . . . . ? C18 C22 C23 C16 -9.4(14) . . . . ? C16 C23 C24 C25 -7(2) . . . . ? C22 C23 C24 C25 -178.3(13) . . . . ? C23 C24 C25 C14 3.2(19) . . . . ? C23 C24 C25 C26 177.3(13) . . . . ? C15 C14 C25 C24 -2.2(19) . . . . ? C13 C14 C25 C24 176.6(11) . . . . ? C15 C14 C25 C26 -177.5(11) . . . . ? C13 C14 C25 C26 1.3(14) . . . . ? C24 C25 C26 C27 -162.1(14) . . . . ? C14 C25 C26 C27 12.2(14) . . . . ? C24 C25 C26 C32 -38(2) . . . . ? C14 C25 C26 C32 136.5(13) . . . . ? C24 C25 C26 C31 85(2) . . . . ? C14 C25 C26 C31 -100.4(15) . . . . ? C25 C26 C27 O28 91.4(13) . . . . ? C32 C26 C27 O28 -34.0(17) . . . . ? C31 C26 C27 O28 -157.1(13) . . . . ? C25 C26 C27 C13 -20.9(13) . . . . ? C32 C26 C27 C13 -146.3(13) . . . . ? C31 C26 C27 C13 90.6(14) . . . . ? O12 C13 C27 O28 19.7(13) . . . . ? C14 C13 C27 O28 -98.4(11) . . . . ? O12 C13 C27 C26 139.6(11) . . . . ? C14 C13 C27 C26 21.6(13) . . . . ? C41 C33 C34 C35 1(2) . . . . ? B20 C33 C34 C35 179.4(12) . . . . ? C33 C34 C35 C36 -1(2) . . . . ? C34 C35 C36 C37 -179.1(14) . . . . ? C34 C35 C36 C40 0(2) . . . . ? C35 C36 C37 C38 176.8(15) . . . . ? C40 C36 C37 C38 -2.8(18) . . . . ? C35 C36 C37 C45 -4(2) . . . . ? C40 C36 C37 C45 176.8(12) . . . . ? C36 C37 C38 C42 -175.4(18) . . . . ? C45 C37 C38 C42 5(3) . . . . ? C36 C37 C38 S39 2.9(18) . . . . ? C45 C37 C38 S39 -176.7(11) . . . . ? C35 C36 C40 C41 0(2) . . . . ? C37 C36 C40 C41 -179.9(13) . . . . ? C35 C36 C40 S39 -178.2(11) . . . . ? C37 C36 C40 S39 1.4(15) . . . . ? C36 C40 C41 C33 -1(2) . . . . ? S39 C40 C41 C33 177.8(11) . . . . ? C34 C33 C41 C40 0(2) . . . . ? B20 C33 C41 C40 -178.3(13) . . . . ? C38 C37 C45 C49 -61(2) . . . . ? C36 C37 C45 C49 119.2(19) . . . . ? C38 C37 C45 C46 108.5(17) . . . . ? C36 C37 C45 C46 -71(2) . . . . ? C38 C37 C45 C46B 118(4) . . . . ? C36 C37 C45 C46B -62(4) . . . . ? C49 C45 C46 F50 -143.2(16) . . . . ? C46B C45 C46 F50 -26(33) . . . . ? C37 C45 C46 F50 45(2) . . . . ? C49 C45 C46 F51 104.3(15) . . . . ? C46B C45 C46 F51 -138(34) . . . . ? C37 C45 C46 F51 -67.3(18) . . . . ? C49 C45 C46 C47 -20.0(17) . . . . ? C46B C45 C46 C47 98(34) . . . . ? C37 C45 C46 C47 168.4(14) . . . . ? F50 C46 C47 F53 -85.6(17) . . . . ? F51 C46 C47 F53 29.5(18) . . . . ? C45 C46 C47 F53 152.1(13) . . . . ? F50 C46 C47 F52 30.6(18) . . . . ? F51 C46 C47 F52 145.7(15) . . . . ? C45 C46 C47 F52 -91.7(15) . . . . ? F50 C46 C47 C48 150.0(15) . . . . ? F51 C46 C47 C48 -94.9(16) . . . . ? C45 C46 C47 C48 27.7(16) . . . . ? F53 C47 C48 F55 -27.8(18) . . . . ? F52 C47 C48 F55 -148.0(14) . . . . ? C46 C47 C48 F55 96.2(15) . . . . ? F53 C47 C48 F54 85.8(18) . . . . ? F52 C47 C48 F54 -34.4(19) . . . . ? C46 C47 C48 F54 -150.2(16) . . . . ? F53 C47 C48 C49 -149.4(15) . . . . ? F52 C47 C48 C49 90.4(17) . . . . ? C46 C47 C48 C49 -25.4(17) . . . . ? C49 C45 C46B F50B -92(9) . . . . ? C37 C45 C46B F50B 88(10) . . . . ? C49 C45 C46B F51B 78(9) . . . . ? C46 C45 C46B F51B 12(27) . . . . ? C37 C45 C46B F51B -102(8) . . . . ? C49 C45 C46B C47B 10(6) . . . . ? C46 C45 C46B C47B -55(31) . . . . ? C37 C45 C46B C47B -169(4) . . . . ? F50B C46B C47B F53B -160(8) . . . . ? F51B C46B C47B F53B -16(9) . . . . ? C45 C46B C47B F53B 87(9) . . . . ? F50B C46B C47B F52B 10(10) . . . . ? F51B C46B C47B F52B 155(11) . . . . ? C45 C46B C47B F52B -102(8) . . . . ? F50B C46B C47B C48B 83(8) . . . . ? F51B C46B C47B C48B -132(9) . . . . ? C45 C46B C47B C48B -29(8) . . . . ? F50B C46B C47B F51B -145(8) . . . . ? C45 C46B C47B F51B 103(8) . . . . ? F53B C47B F52B C48B -89(15) . . . . ? C46B C47B F52B C48B 106(8) . . . . ? F51B C47B F52B C48B 144(21) . . . . ? F52B C47B F53B F51B -150(17) . . . . ? C46B C47B F53B F51B 14(8) . . . . ? C48B C47B F53B F51B 133(10) . . . . ? F53B C47B C48B F55B 22(11) . . . . ? F52B C47B C48B F55B -120(8) . . . . ? C46B C47B C48B F55B 141(7) . . . . ? F51B C47B C48B F55B 86(11) . . . . ? F53B C47B C48B F54B 153(13) . . . . ? F52B C47B C48B F54B 11(17) . . . . ? C46B C47B C48B F54B -88(15) . . . . ? F51B C47B C48B F54B -143(12) . . . . ? F53B C47B C48B C49 -84(9) . . . . ? F52B C47B C48B C49 134(8) . . . . ? C46B C47B C48B C49 35(8) . . . . ? F51B C47B C48B C49 -20(12) . . . . ? F53B C47B C48B F52B 142(12) . . . . ? C46B C47B C48B F52B -99(8) . . . . ? F51B C47B C48B F52B -154(14) . . . . ? C47B F52B C48B F55B 87(11) . . . . ? C47B F52B C48B F54B -174(9) . . . . ? C47B F52B C48B C49 -63(11) . . . . ? F50B C46B F51B F53B 87(21) . . . . ? C45 C46B F51B F53B -77(11) . . . . ? C47B C46B F51B F53B 15(8) . . . . ? F50B C46B F51B C47B 72(19) . . . . ? C45 C46B F51B C47B -92(9) . . . . ? C47B F53B F51B C46B -16(9) . . . . ? F53B C47B F51B C46B 163(10) . . . . ? F52B C47B F51B C46B -50(19) . . . . ? C48B C47B F51B C46B 79(12) . . . . ? F52B C47B F51B F53B 147(22) . . . . ? C46B C47B F51B F53B -163(10) . . . . ? C48B C47B F51B F53B -83(11) . . . . ? C46 C45 C49 C48 3.3(19) . . . . ? C46B C45 C49 C48 -5(4) . . . . ? C37 C45 C49 C48 174.0(16) . . . . ? C46 C45 C49 C48B 21(5) . . . . ? C46B C45 C49 C48B 13(6) . . . . ? C37 C45 C49 C48B -168(4) . . . . ? C46 C45 C49 C56 178.0(15) . . . . ? C46B C45 C49 C56 169(4) . . . . ? C37 C45 C49 C56 -11(3) . . . . ? F55 C48 C49 C45 -102.6(17) . . . . ? F54 C48 C49 C45 134(2) . . . . ? C47 C48 C49 C45 15(2) . . . . ? F55 C48 C49 C48B 165(13) . . . . ? F54 C48 C49 C48B 42(13) . . . . ? C47 C48 C49 C48B -77(13) . . . . ? F55 C48 C49 C56 82(2) . . . . ? F54 C48 C49 C56 -41(2) . . . . ? C47 C48 C49 C56 -160.4(15) . . . . ? F55B C48B C49 C45 -140(6) . . . . ? F54B C48B C49 C45 125(6) . . . . ? C47B C48B C49 C45 -29(7) . . . . ? F52B C48B C49 C45 15(10) . . . . ? F55B C48B C49 C48 -45(11) . . . . ? F54B C48B C49 C48 -140(17) . . . . ? C47B C48B C49 C48 66(12) . . . . ? F52B C48B C49 C48 110(16) . . . . ? F55B C48B C49 C56 61(8) . . . . ? F54B C48B C49 C56 -34(9) . . . . ? C47B C48B C49 C56 173(4) . . . . ? F52B C48B C49 C56 -144(7) . . . . ? C45 C49 C56 C64 -62(2) . . . . ? C48 C49 C56 C64 112.3(19) . . . . ? C48B C49 C56 C64 93(5) . . . . ? C45 C49 C56 C57 124.0(18) . . . . ? C48 C49 C56 C57 -62(2) . . . . ? C48B C49 C56 C57 -81(5) . . . . ? C64 C56 C57 C62 -5.0(18) . . . . ? C49 C56 C57 C62 169.7(12) . . . . ? C64 C56 C57 C58 177.7(15) . . . . ? C49 C56 C57 C58 -8(2) . . . . ? C62 C57 C58 C59 4(2) . . . . ? C56 C57 C58 C59 -178.7(14) . . . . ? C57 C58 C59 C60 -6(2) . . . . ? C58 C59 C60 C61 6.0(19) . . . . ? C58 C59 C60 B66 -173.8(12) . . . . ? C59 C60 C61 C62 -3.6(19) . . . . ? B66 C60 C61 C62 176.2(12) . . . . ? C60 C61 C62 C57 2(2) . . . . ? C60 C61 C62 S63 177.3(10) . . . . ? C58 C57 C62 C61 -1.8(19) . . . . ? C56 C57 C62 C61 -179.6(12) . . . . ? C58 C57 C62 S63 -178.1(10) . . . . ? C56 C57 C62 S63 4.1(14) . . . . ? C57 C56 C64 C65 -179.1(17) . . . . ? C49 C56 C64 C65 6(3) . . . . ? C57 C56 C64 S63 3.6(17) . . . . ? C49 C56 C64 S63 -170.9(11) . . . . ? O67 C68 C69 C70 57.9(18) . . . . ? C82 C68 C69 C70 170.9(13) . . . . ? O67 C68 C69 C80 -122.2(12) . . . . ? C82 C68 C69 C80 -9.3(14) . . . . ? C80 C69 C70 C71 1(2) . . . . ? C68 C69 C70 C71 -179.2(12) . . . . ? C69 C70 C71 C78 3.4(19) . . . . ? C69 C70 C71 C72 -175.2(13) . . . . ? C78 C71 C72 C84 -95.4(14) . . . . ? C70 C71 C72 C84 83.3(18) . . . . ? C78 C71 C72 C73 21.3(14) . . . . ? C70 C71 C72 C73 -160.0(14) . . . . ? C78 C71 C72 C85 140.7(12) . . . . ? C70 C71 C72 C85 -41(2) . . . . ? C84 C72 C73 O74 -158.0(13) . . . . ? C71 C72 C73 O74 88.0(14) . . . . ? C85 C72 C73 O74 -32.2(17) . . . . ? C84 C72 C73 C77 85.1(14) . . . . ? C71 C72 C73 C77 -28.9(13) . . . . ? C85 C72 C73 C77 -149.1(11) . . . . ? O74 C73 C77 O76 16.6(12) . . . . ? C72 C73 C77 O76 140.8(11) . . . . ? O74 C73 C77 C78 -98.0(11) . . . . ? C72 C73 C77 C78 26.2(13) . . . . ? C70 C71 C78 C79 -3.5(18) . . . . ? C72 C71 C78 C79 175.4(11) . . . . ? C70 C71 C78 C77 176.0(11) . . . . ? C72 C71 C78 C77 -5.1(15) . . . . ? O76 C77 C78 C71 -121.0(12) . . . . ? C73 C77 C78 C71 -12.9(13) . . . . ? O76 C77 C78 C79 58.5(17) . . . . ? C73 C77 C78 C79 166.5(12) . . . . ? C71 C78 C79 C80 -0.8(18) . . . . ? C77 C78 C79 C80 179.7(12) . . . . ? C78 C79 C80 C69 5.3(18) . . . . ? C78 C79 C80 C81 -178.8(11) . . . . ? C70 C69 C80 C79 -6(2) . . . . ? C68 C69 C80 C79 174.5(12) . . . . ? C70 C69 C80 C81 178.1(12) . . . . ? C68 C69 C80 C81 -1.8(15) . . . . ? C79 C80 C81 C87 -39.9(19) . . . . ? C69 C80 C81 C87 136.3(14) . . . . ? C79 C80 C81 C86 84.2(16) . . . . ? C69 C80 C81 C86 -99.7(13) . . . . ? C79 C80 C81 C82 -164.3(12) . . . . ? C69 C80 C81 C82 11.8(14) . . . . ? O67 C68 C82 O83 12.9(12) . . . . ? C69 C68 C82 O83 -102.8(11) . . . . ? O67 C68 C82 C81 132.2(10) . . . . ? C69 C68 C82 C81 16.4(14) . . . . ? C87 C81 C82 O83 -30.0(16) . . . . ? C80 C81 C82 O83 96.5(12) . . . . ? C86 C81 C82 O83 -148.7(11) . . . . ? C87 C81 C82 C68 -143.7(13) . . . . ? C80 C81 C82 C68 -17.2(14) . . . . ? C86 C81 C82 C68 97.6(13) . . . . ? C96 C88 C89 C90 4.0(18) . . . . ? B75 C88 C89 C90 177.8(11) . . . . ? C88 C89 C90 C91 -3.5(18) . . . . ? C89 C90 C91 C95 0.4(17) . . . . ? C89 C90 C91 C92 -176.1(11) . . . . ? C95 C91 C92 C93 0.0(14) . . . . ? C90 C91 C92 C93 176.8(11) . . . . ? C95 C91 C92 C98 174.5(11) . . . . ? C90 C91 C92 C98 -8.7(18) . . . . ? C91 C92 C93 C97 -179.1(12) . . . . ? C98 C92 C93 C97 6.4(19) . . . . ? C91 C92 C93 S94 -0.8(12) . . . . ? C98 C92 C93 S94 -175.3(9) . . . . ? C90 C91 C95 C96 2.3(17) . . . . ? C92 C91 C95 C96 179.1(10) . . . . ? C90 C91 C95 S94 -176.1(9) . . . . ? C92 C91 C95 S94 0.8(12) . . . . ? C89 C88 C96 C95 -1.2(16) . . . . ? B75 C88 C96 C95 -174.7(10) . . . . ? C91 C95 C96 C88 -1.9(16) . . . . ? S94 C95 C96 C88 176.2(9) . . . . ? C93 C92 C98 C102 -74.4(18) . . . . ? C91 C92 C98 C102 111.8(15) . . . . ? C93 C92 C98 C99 111.9(15) . . . . ? C91 C92 C98 C99 -61.9(18) . . . . ? C93 C92 C98 C99B 96(3) . . . . ? C91 C92 C98 C99B -78(3) . . . . ? C102 C98 C99 F103 126.7(16) . . . . ? C99B C98 C99 F103 32(11) . . . . ? C92 C98 C99 F103 -58.7(19) . . . . ? C102 C98 C99 F104 -104.8(19) . . . . ? C99B C98 C99 F104 160(11) . . . . ? C92 C98 C99 F104 70(2) . . . . ? C102 C98 C99 C100 15.1(15) . . . . ? C99B C98 C99 C100 -80(11) . . . . ? C92 C98 C99 C100 -170.2(13) . . . . ? F103 C99 C100 F106 92.3(16) . . . . ? F104 C99 C100 F106 -26.2(18) . . . . ? C98 C99 C100 F106 -151.2(14) . . . . ? F103 C99 C100 F105 -27.2(16) . . . . ? F104 C99 C100 F105 -145.7(14) . . . . ? C98 C99 C100 F105 89.4(13) . . . . ? F103 C99 C100 C101 -141.7(13) . . . . ? F104 C99 C100 C101 99.8(14) . . . . ? C98 C99 C100 C101 -25.2(14) . . . . ? F107 C101 C100 F106 -81.3(15) . . . . ? F108 C101 C100 F106 32.3(16) . . . . ? C102 C101 C100 F106 154.4(12) . . . . ? F107 C101 C100 F105 32.2(15) . . . . ? F108 C101 C100 F105 145.9(12) . . . . ? C102 C101 C100 F105 -92.1(12) . . . . ? F107 C101 C100 C99 150.4(12) . . . . ? F108 C101 C100 C99 -96.0(13) . . . . ? C102 C101 C100 C99 26.1(13) . . . . ? C102 C98 C99B F13B 102(5) . . . . ? C99 C98 C99B F13B -168(15) . . . . ? C92 C98 C99B F13B -70(6) . . . . ? C102 C98 C99B F14B -150(4) . . . . ? C99 C98 C99B F14B -60(9) . . . . ? C92 C98 C99B F14B 38(6) . . . . ? C102 C98 C99B C10B -28(4) . . . . ? C99 C98 C99B C10B 62(10) . . . . ? C92 C98 C99B C10B 160(3) . . . . ? F13B C99B C10B F16B 151(5) . . . . ? F14B C99B C10B F16B 45(6) . . . . ? C98 C99B C10B F16B -80(5) . . . . ? F13B C99B C10B F15B 23(7) . . . . ? F14B C99B C10B F15B -83(6) . . . . ? C98 C99B C10B F15B 152(5) . . . . ? F13B C99B C10B C11B -91(5) . . . . ? F14B C99B C10B C11B 163(4) . . . . ? C98 C99B C10B C11B 39(4) . . . . ? F17B C11B C10B F16B -154(5) . . . . ? F18B C11B C10B F16B -35(5) . . . . ? C102 C11B C10B F16B 69(6) . . . . ? F17B C11B C10B F15B -14(7) . . . . ? F18B C11B C10B F15B 104(5) . . . . ? C102 C11B C10B F15B -152(4) . . . . ? F17B C11B C10B C99B 97(5) . . . . ? F18B C11B C10B C99B -144(4) . . . . ? C102 C11B C10B C99B -41(5) . . . . ? C99 C98 C102 C3 174.1(13) . . . . ? C99B C98 C102 C3 -172(3) . . . . ? C92 C98 C102 C3 0(2) . . . . ? C99 C98 C102 C11B -13(2) . . . . ? C99B C98 C102 C11B 2(4) . . . . ? C92 C98 C102 C11B 173(2) . . . . ? C99 C98 C102 C101 1.8(15) . . . . ? C99B C98 C102 C101 16(3) . . . . ? C92 C98 C102 C101 -172.5(13) . . . . ? C2 C3 C102 C98 -68(2) . . . . ? C4 C3 C102 C98 117.2(16) . . . . ? C2 C3 C102 C11B 121(3) . . . . ? C4 C3 C102 C11B -54(3) . . . . ? C2 C3 C102 C101 103.9(16) . . . . ? C4 C3 C102 C101 -71.2(17) . . . . ? F17B C11B C102 C98 -107(6) . . . . ? F18B C11B C102 C98 122(4) . . . . ? C10B C11B C102 C98 26(4) . . . . ? F17B C11B C102 C3 67(7) . . . . ? F18B C11B C102 C3 -65(5) . . . . ? C10B C11B C102 C3 -160(3) . . . . ? F17B C11B C102 C101 132(13) . . . . ? F18B C11B C102 C101 0(7) . . . . ? C10B C11B C102 C101 -95(10) . . . . ? F107 C101 C102 C98 -138.9(13) . . . . ? F108 C101 C102 C98 105.0(13) . . . . ? C100 C101 C102 C98 -17.7(13) . . . . ? F107 C101 C102 C3 48.1(17) . . . . ? F108 C101 C102 C3 -68.0(15) . . . . ? C100 C101 C102 C3 169.2(11) . . . . ? F107 C101 C102 C11B -76(9) . . . . ? F108 C101 C102 C11B 168(9) . . . . ? C100 C101 C102 C11B 45(9) . . . . ? C8 C7 B11 O12 158.2(13) . . . . ? C6 C7 B11 O12 -20.7(19) . . . . ? C8 C7 B11 O28 -16.5(19) . . . . ? C6 C7 B11 O28 164.6(12) . . . . ? C41 C33 B20 O21 163.8(14) . . . . ? C34 C33 B20 O21 -14(2) . . . . ? C41 C33 B20 O19 -10(2) . . . . ? C34 C33 B20 O19 171.7(12) . . . . ? C59 C60 B66 O83 158.8(11) . . . . ? C61 C60 B66 O83 -21.0(17) . . . . ? C59 C60 B66 O67 -23.7(18) . . . . ? C61 C60 B66 O67 156.5(12) . . . . ? C89 C88 B75 O76 -8.1(17) . . . . ? C96 C88 B75 O76 165.7(10) . . . . ? C89 C88 B75 O74 164.6(11) . . . . ? C96 C88 B75 O74 -21.6(17) . . . . ? O28 B11 O12 C13 2.2(15) . . . . ? C7 B11 O12 C13 -172.7(12) . . . . ? C14 C13 O12 B11 98.4(13) . . . . ? C27 C13 O12 B11 -13.9(14) . . . . ? O21 B20 O19 C18 6.0(15) . . . . ? C33 B20 O19 C18 -179.1(11) . . . . ? C22 C18 O19 B20 -15.5(13) . . . . ? C17 C18 O19 B20 -131.1(11) . . . . ? O19 B20 O21 C22 7.1(15) . . . . ? C33 B20 O21 C22 -167.2(13) . . . . ? C18 C22 O21 B20 -16.8(14) . . . . ? C23 C22 O21 B20 96.2(13) . . . . ? O12 B11 O28 C27 11.2(15) . . . . ? C7 B11 O28 C27 -173.6(11) . . . . ? C26 C27 O28 B11 -134.1(12) . . . . ? C13 C27 O28 B11 -18.3(13) . . . . ? O83 B66 O67 C68 2.1(14) . . . . ? C60 B66 O67 C68 -175.5(11) . . . . ? C82 C68 O67 B66 -9.4(12) . . . . ? C69 C68 O67 B66 101.5(12) . . . . ? O76 B75 O74 C73 0.2(14) . . . . ? C88 B75 O74 C73 -172.9(11) . . . . ? C72 C73 O74 B75 -129.4(12) . . . . ? C77 C73 O74 B75 -10.4(12) . . . . ? O74 B75 O76 C77 11.4(13) . . . . ? C88 B75 O76 C77 -175.4(10) . . . . ? C78 C77 O76 B75 88.6(12) . . . . ? C73 C77 O76 B75 -16.5(11) . . . . ? O67 B66 O83 C82 6.6(13) . . . . ? C60 B66 O83 C82 -175.8(10) . . . . ? C68 C82 O83 B66 -11.7(11) . . . . ? C81 C82 O83 B66 -128.3(11) . . . . ? C8 C9 S1 C2 177.9(12) . . . . ? C4 C9 S1 C2 -0.2(10) . . . . ? C3 C2 S1 C9 1.1(11) . . . . ? C10 C2 S1 C9 179.7(12) . . . . ? C41 C40 S39 C38 -178.4(15) . . . . ? C36 C40 S39 C38 0.0(12) . . . . ? C37 C38 S39 C40 -1.7(13) . . . . ? C42 C38 S39 C40 176.8(15) . . . . ? C56 C64 S63 C62 -1.0(13) . . . . ? C65 C64 S63 C62 -178.4(16) . . . . ? C61 C62 S63 C64 -178.0(13) . . . . ? C57 C62 S63 C64 -1.9(11) . . . . ? C92 C93 S94 C95 1.1(9) . . . . ? C97 C93 S94 C95 179.5(10) . . . . ? C91 C95 S94 C93 -1.0(9) . . . . ? C96 C95 S94 C93 -179.3(11) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C2B C1B C6B C5B 0.0 . . . . ? C6D C1D C2D C3D 0.0 . . . . ? C1D C2D C3D C4D 0.0 . . . . ? C2D C3D C4D C5D 0.0 . . . . ? C3D C4D C5D C6D 0.0 . . . . ? C4D C5D C6D C1D 0.0 . . . . ? C2D C1D C6D C5D 0.0 . . . . ? C6D2 C1D2 C2D2 C3D2 0.0 . . . . ? C1D2 C2D2 C3D2 C4D2 0.0 . . . . ? C2D2 C3D2 C4D2 C5D2 0.0 . . . . ? C3D2 C4D2 C5D2 C6D2 0.0 . . . . ? C4D2 C5D2 C6D2 C1D2 0.0 . . . . ? C2D2 C1D2 C6D2 C5D2 0.0 . . . . ? C4C C1C C5C C6C 0.0 . . . . ? C1C C5C C6C C3C 0.0 . . . . ? C5C C6C C3C C2C 0.0 . . . . ? C6C C3C C2C C4C 0.0 . . . . ? C3C C2C C4C C1C 0.0 . . . . ? C5C C1C C4C C2C 0.0 . . . . ? C6E C6E C2E C3E 178(3) 3_554 . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.816 _refine_diff_density_min -0.480 _refine_diff_density_rms 0.130 _vrf_RFACR01_global ; The higly disoreded molecules (including solvent molecules incorporated in the crystal structure) are highly disordered and it gave high R factors. ; _vrf_PLAT082_global ; The higly disoreded molecules (including solvent molecules incorporated in the crystal structure) are highly disordered and it gave high R factors. ; _vrf_PLAT084_global ; The higly disoreded molecules (including solvent molecules incorporated in the crystal structure) are highly disordered and it gave high R factors. ; _vrf_PLAT234_global ; The high displacement parameter of the terminal methyl group, which is presumably because of high thermal motion of the methyl group, gave large Hirshfeld difference. ; _vrf_PLAT340_global ; The high displacement parameter of the terminal methyl group, which is presumably because of high thermal motion of the methyl group, gave low precision on C-C bond distance. ;