data_erena _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H36.67 N2 O4.33 S2' _chemical_formula_weight 558.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.9428(16) _cell_length_b 27.420(6) _cell_length_c 40.909(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8909(3) _cell_formula_units_Z 12 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3299 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 17.45 _exptl_crystal_description Needle-shaped _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3568 _exptl_absorpt_coefficient_mu 0.217 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9457 _exptl_absorpt_correction_T_max 0.9957 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 49665 _diffrn_reflns_av_R_equivalents 0.1933 _diffrn_reflns_av_sigmaI/netI 0.1839 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 22.50 _reflns_number_total 11662 _reflns_number_gt 6029 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT+' _computing_data_reduction 'Bruker SAINT+' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1160P)^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 0.0033(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(16) _refine_ls_number_reflns 11662 _refine_ls_number_parameters 1008 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1836 _refine_ls_R_factor_gt 0.0990 _refine_ls_wR_factor_ref 0.2510 _refine_ls_wR_factor_gt 0.2048 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.134 _refine_ls_shift/su_mean 0.015 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 S1A S 0.5616(5) 0.73766(12) 0.20109(8) 0.0674(11) Uani 1 1 d . . . S2A S 0.7636(5) 0.64448(13) 0.20301(8) 0.0686(11) Uani 1 1 d . . . O1A O 0.7275(9) 0.5605(3) 0.35315(16) 0.0423(19) Uani 1 1 d . . . O2A O 1.1284(10) 0.5798(3) 0.28091(19) 0.057(2) Uani 1 1 d . . . O3A O 0.6179(9) 0.6923(2) 0.25221(17) 0.046(2) Uani 1 1 d . . . N1A N 0.5203(11) 0.7054(3) 0.3166(2) 0.037(2) Uani 1 1 d . . . N2A N 0.9177(11) 0.5930(3) 0.3152(2) 0.037(2) Uani 1 1 d . . . C1A C 0.5380(15) 0.6362(4) 0.3907(3) 0.048(3) Uani 1 1 d . . . H1A H 0.6088 0.6130 0.4000 0.058 Uiso 1 1 calc R . . C2A C 0.3957(18) 0.6527(4) 0.4080(3) 0.058(3) Uani 1 1 d . . . H2A H 0.3673 0.6393 0.4281 0.070 Uiso 1 1 calc R . . C3A C 0.3008(15) 0.6888(5) 0.3944(3) 0.058(4) Uani 1 1 d . . . H3A H 0.2111 0.7010 0.4065 0.070 Uiso 1 1 calc R . . C4A C 0.3293(15) 0.7084(4) 0.3639(3) 0.048(3) Uani 1 1 d . . . H4A H 0.2590 0.7321 0.3550 0.057 Uiso 1 1 calc R . . C5A C 0.4677(13) 0.6910(4) 0.3471(2) 0.033(3) Uani 1 1 d . . . C6A C 0.5716(13) 0.6545(4) 0.3605(3) 0.039(3) Uani 1 1 d . . . C7A C 0.7158(13) 0.6466(4) 0.3371(2) 0.039(3) Uani 1 1 d . . . C8A C 0.6828(14) 0.6834(4) 0.3085(2) 0.039(3) Uani 1 1 d . . . H8A H 0.7713 0.7083 0.3077 0.047 Uiso 1 1 calc R . . C9A C 0.6754(14) 0.6547(4) 0.2761(2) 0.041(3) Uani 1 1 d . . . H9A H 0.7886 0.6436 0.2702 0.049 Uiso 1 1 calc R . . C10A C 0.5592(13) 0.6126(4) 0.2771(3) 0.040(3) Uani 1 1 d . . . H10A H 0.4488 0.6237 0.2840 0.047 Uiso 1 1 calc R . . H10B H 0.5484 0.5991 0.2553 0.047 Uiso 1 1 calc R . . C11A C 0.6181(14) 0.5733(4) 0.2999(3) 0.040(3) Uani 1 1 d . . . C12A C 0.7394(12) 0.5935(4) 0.3258(2) 0.032(3) Uani 1 1 d . . . C13A C 0.8894(14) 0.6562(4) 0.3543(3) 0.050(3) Uani 1 1 d . . . H13A H 0.9148 0.6908 0.3548 0.060 Uiso 1 1 calc R . . H13B H 0.8884 0.6439 0.3766 0.060 Uiso 1 1 calc R . . C14A C 1.0193(14) 0.6284(5) 0.3333(3) 0.058(4) Uani 1 1 d . . . H14A H 1.0773 0.6503 0.3185 0.070 Uiso 1 1 calc R . . H14B H 1.1017 0.6120 0.3470 0.070 Uiso 1 1 calc R . . C15A C 0.9813(16) 0.5737(4) 0.2879(3) 0.048(3) Uani 1 1 d . . . C16A C 0.8666(14) 0.5454(4) 0.2665(3) 0.050(3) Uani 1 1 d . . . H16A H 0.9241 0.5159 0.2595 0.061 Uiso 1 1 calc R . . H16B H 0.8424 0.5645 0.2471 0.061 Uiso 1 1 calc R . . C17A C 0.7014(14) 0.5312(4) 0.2826(3) 0.046(3) Uani 1 1 d . . . H17A H 0.7222 0.5053 0.2982 0.055 Uiso 1 1 calc R . . H17B H 0.6254 0.5186 0.2660 0.055 Uiso 1 1 calc R . . C18A C 0.4791(15) 0.5535(4) 0.3222(3) 0.051(3) Uani 1 1 d . . . H18A H 0.4138 0.5285 0.3113 0.061 Uiso 1 1 calc R . . H18B H 0.4042 0.5794 0.3293 0.061 Uiso 1 1 calc R . . C19A C 0.5785(15) 0.5320(4) 0.3515(3) 0.055(3) Uani 1 1 d . . . H19A H 0.5141 0.5348 0.3716 0.066 Uiso 1 1 calc R . . H19B H 0.6051 0.4980 0.3478 0.066 Uiso 1 1 calc R . . C20A C 0.4888(14) 0.7547(4) 0.3054(3) 0.054(3) Uani 1 1 d . . . H20A H 0.5667 0.7621 0.2878 0.064 Uiso 1 1 calc R . . H20B H 0.5116 0.7771 0.3232 0.064 Uiso 1 1 calc R . . C21A C 0.3130(15) 0.7632(5) 0.2934(3) 0.048(3) Uani 1 1 d . . . C22A C 0.220(2) 0.8032(6) 0.3017(4) 0.090(5) Uani 1 1 d . . . H22A H 0.2687 0.8252 0.3162 0.108 Uiso 1 1 calc R . . C23A C 0.057(3) 0.8142(9) 0.2904(5) 0.137(10) Uani 1 1 d . . . H23A H -0.0003 0.8421 0.2968 0.165 Uiso 1 1 calc R . . C24A C -0.008(2) 0.7823(7) 0.2701(5) 0.098(7) Uani 1 1 d . . . H24A H -0.1150 0.7886 0.2618 0.118 Uiso 1 1 calc R . . C25A C 0.0721(18) 0.7395(7) 0.2600(3) 0.084(5) Uani 1 1 d . . . H25A H 0.0186 0.7176 0.2461 0.101 Uiso 1 1 calc R . . C26A C 0.2361(17) 0.7305(5) 0.2715(4) 0.071(4) Uani 1 1 d . . . H26A H 0.2939 0.7029 0.2646 0.085 Uiso 1 1 calc R . . C27A C 0.6519(14) 0.6875(4) 0.2199(3) 0.048(3) Uani 1 1 d . . . C28A C 0.6042(17) 0.7250(5) 0.1583(2) 0.070(4) Uani 1 1 d . . . H28A H 0.7236 0.7229 0.1550 0.085 Uiso 1 1 calc R . . H28B H 0.5591 0.7508 0.1451 0.085 Uiso 1 1 calc R . . H28C H 0.5525 0.6947 0.1523 0.085 Uiso 1 1 calc R . . S1B S 1.1244(5) 0.71832(13) 0.13712(10) 0.0835(13) Uani 1 1 d . . . S2B S 0.8838(6) 0.69374(13) 0.08275(10) 0.0890(14) Uani 1 1 d . . . O1B O 1.1011(9) 0.9519(2) 0.16052(17) 0.045(2) Uani 1 1 d . . . O2B O 1.4821(12) 0.8395(4) 0.1675(2) 0.085(3) Uani 1 1 d . . . O3B O 0.9627(9) 0.7783(3) 0.09643(19) 0.053(2) Uani 1 1 d . . . N1B N 0.8636(11) 0.8713(3) 0.0752(2) 0.041(2) Uani 1 1 d . . . N2B N 1.2736(11) 0.8872(3) 0.1486(2) 0.041(2) Uani 1 1 d . . . C1B C 0.9297(16) 0.9956(4) 0.1013(3) 0.052(3) Uani 1 1 d . . . H1B H 1.0085 1.0121 0.1140 0.062 Uiso 1 1 calc R . . C2B C 0.7954(15) 1.0205(4) 0.0875(3) 0.051(3) Uani 1 1 d . . . H2B H 0.7861 1.0540 0.0907 0.061 Uiso 1 1 calc R . . C3B C 0.6766(16) 0.9970(4) 0.0692(3) 0.051(3) Uani 1 1 d . . . H3B H 0.5849 1.0139 0.0607 0.061 Uiso 1 1 calc R . . C4B C 0.6950(14) 0.9474(5) 0.0635(2) 0.049(3) Uani 1 1 d . . . H4B H 0.6171 0.9313 0.0503 0.059 Uiso 1 1 calc R . . C5B C 0.8273(13) 0.9213(4) 0.0769(2) 0.035(3) Uani 1 1 d . . . C6B C 0.9449(14) 0.9462(4) 0.0961(2) 0.043(3) Uani 1 1 d . . . C7B C 1.0831(13) 0.9111(4) 0.1076(2) 0.037(3) Uani 1 1 d . . . C8B C 1.0276(12) 0.8624(4) 0.0906(2) 0.033(3) Uani 1 1 d . . . H8B H 1.1092 0.8549 0.0734 0.039 Uiso 1 1 calc R . . C9B C 1.0231(13) 0.8206(3) 0.1139(2) 0.032(3) Uani 1 1 d . . . H9B H 1.1372 0.8142 0.1219 0.039 Uiso 1 1 calc R . . C10B C 0.9077(15) 0.8310(4) 0.1428(3) 0.046(3) Uani 1 1 d . . . H10C H 0.9020 0.8025 0.1568 0.056 Uiso 1 1 calc R . . H10D H 0.7949 0.8379 0.1349 0.056 Uiso 1 1 calc R . . C11B C 0.9733(13) 0.8751(4) 0.1628(3) 0.041(3) Uani 1 1 d . . . C12B C 1.0996(14) 0.9053(4) 0.1456(2) 0.038(3) Uani 1 1 d . . . C13B C 1.2630(12) 0.9286(4) 0.0982(2) 0.039(3) Uani 1 1 d . . . H13C H 1.2874 0.9215 0.0755 0.047 Uiso 1 1 calc R . . H13D H 1.2755 0.9633 0.1019 0.047 Uiso 1 1 calc R . . C14B C 1.3731(14) 0.9009(4) 0.1198(3) 0.046(3) Uani 1 1 d . . . H14C H 1.4690 0.9205 0.1262 0.055 Uiso 1 1 calc R . . H14D H 1.4141 0.8719 0.1087 0.055 Uiso 1 1 calc R . . C15B C 1.3376(17) 0.8540(5) 0.1696(3) 0.055(4) Uani 1 1 d . . . C16B C 1.2127(17) 0.8322(5) 0.1932(3) 0.083(5) Uani 1 1 d . . . H16C H 1.1910 0.7988 0.1867 0.099 Uiso 1 1 calc R . . H16D H 1.2641 0.8313 0.2148 0.099 Uiso 1 1 calc R . . C17B C 1.0479(17) 0.8582(5) 0.1959(3) 0.069(4) Uani 1 1 d . . . H17C H 1.0625 0.8865 0.2098 0.082 Uiso 1 1 calc R . . H17D H 0.9674 0.8367 0.2065 0.082 Uiso 1 1 calc R . . C18B C 0.8309(15) 0.9130(4) 0.1690(3) 0.051(3) Uani 1 1 d . . . H18C H 0.7595 0.9169 0.1499 0.061 Uiso 1 1 calc R . . H18D H 0.7623 0.9040 0.1876 0.061 Uiso 1 1 calc R . . C19B C 0.9347(17) 0.9600(4) 0.1759(3) 0.058(4) Uani 1 1 d . . . H19C H 0.8799 0.9883 0.1664 0.070 Uiso 1 1 calc R . . H19D H 0.9468 0.9651 0.1992 0.070 Uiso 1 1 calc R . . C20B C 0.8280(15) 0.8465(4) 0.0449(2) 0.052(3) Uani 1 1 d . . . H20C H 0.9083 0.8202 0.0422 0.063 Uiso 1 1 calc R . . H20D H 0.8440 0.8692 0.0270 0.063 Uiso 1 1 calc R . . C21B C 0.6500(15) 0.8256(4) 0.0430(3) 0.042(3) Uani 1 1 d . . . C22B C 0.554(3) 0.8251(7) 0.0147(3) 0.123(8) Uani 1 1 d . . . H22B H 0.5968 0.8388 -0.0045 0.148 Uiso 1 1 calc R . . C23B C 0.382(3) 0.8024(8) 0.0150(6) 0.137(8) Uani 1 1 d . . . H23B H 0.3093 0.8063 -0.0027 0.165 Uiso 1 1 calc R . . C24B C 0.335(3) 0.7769(6) 0.0409(6) 0.113(7) Uani 1 1 d . . . H24B H 0.2382 0.7578 0.0400 0.135 Uiso 1 1 calc R . . C25B C 0.4240(18) 0.7788(6) 0.0676(4) 0.076(5) Uani 1 1 d . . . H25B H 0.3816 0.7648 0.0866 0.091 Uiso 1 1 calc R . . C26B C 0.5808(17) 0.8011(5) 0.0684(4) 0.067(4) Uani 1 1 d . . . H26B H 0.6425 0.7991 0.0877 0.081 Uiso 1 1 calc R . . C27B C 0.9988(15) 0.7334(4) 0.1074(3) 0.050(3) Uani 1 1 d . . . C28B C 0.936(2) 0.6347(5) 0.0997(4) 0.126(7) Uani 1 1 d . . . H28D H 1.0479 0.6357 0.1086 0.151 Uiso 1 1 calc R . . H28E H 0.9313 0.6105 0.0827 0.151 Uiso 1 1 calc R . . H28F H 0.8574 0.6265 0.1166 0.151 Uiso 1 1 calc R . . S1C S 0.9036(6) 0.50727(13) 0.11074(8) 0.0775(12) Uani 1 1 d . . . S2C S 0.6924(6) 0.44406(17) 0.15494(9) 0.0980(15) Uani 1 1 d . . . O1C O 0.8606(9) 0.4195(2) -0.03753(16) 0.0378(18) Uani 1 1 d . . . O2C O 1.2489(12) 0.4839(3) 0.0245(2) 0.069(3) Uani 1 1 d . . . O3C O 0.7336(9) 0.4260(3) 0.09665(17) 0.047(2) Uani 1 1 d . . . N1C N 0.6264(11) 0.3525(3) 0.05365(19) 0.034(2) Uani 1 1 d . . . N2C N 1.0407(10) 0.4357(3) 0.0064(2) 0.035(2) Uani 1 1 d . . . C1C C 0.6925(15) 0.3199(4) -0.0314(3) 0.045(3) Uani 1 1 d . . . H1C H 0.7737 0.3252 -0.0474 0.054 Uiso 1 1 calc R . . C2C C 0.5521(17) 0.2899(4) -0.0376(3) 0.058(4) Uani 1 1 d . . . H2C H 0.5374 0.2764 -0.0582 0.069 Uiso 1 1 calc R . . C3C C 0.4364(14) 0.2805(4) -0.0133(3) 0.046(3) Uani 1 1 d . . . H3C H 0.3434 0.2612 -0.0180 0.056 Uiso 1 1 calc R . . C4C C 0.4543(13) 0.2988(4) 0.0176(3) 0.038(3) Uani 1 1 d . . . H4C H 0.3776 0.2907 0.0339 0.046 Uiso 1 1 calc R . . C5C C 0.5908(13) 0.3303(4) 0.0245(3) 0.037(3) Uani 1 1 d . . . C6C C 0.7062(13) 0.3414(3) -0.0009(3) 0.033(3) Uani 1 1 d . . . C7C C 0.8451(13) 0.3723(4) 0.0138(2) 0.035(3) Uani 1 1 d . . . C8C C 0.7964(12) 0.3749(4) 0.0510(2) 0.031(3) Uani 1 1 d . . . H8C H 0.8773 0.3561 0.0639 0.037 Uiso 1 1 calc R . . C9C C 0.7936(14) 0.4274(4) 0.0628(2) 0.036(3) Uani 1 1 d . . . H9C H 0.9080 0.4407 0.0622 0.043 Uiso 1 1 calc R . . C10C C 0.6786(14) 0.4591(4) 0.0426(2) 0.043(3) Uani 1 1 d . . . H10E H 0.6737 0.4915 0.0522 0.051 Uiso 1 1 calc R . . H10F H 0.5658 0.4456 0.0429 0.051 Uiso 1 1 calc R . . C11C C 0.7404(13) 0.4632(4) 0.0064(2) 0.035(3) Uani 1 1 d . . . C12C C 0.8672(13) 0.4245(4) -0.0020(2) 0.034(3) Uani 1 1 d . . . C13C C 1.0210(12) 0.3507(4) 0.0081(3) 0.041(3) Uani 1 1 d . . . H13E H 1.0462 0.3263 0.0245 0.049 Uiso 1 1 calc R . . H13F H 1.0271 0.3356 -0.0133 0.049 Uiso 1 1 calc R . . C14C C 1.1454(14) 0.3930(4) 0.0104(3) 0.046(3) Uani 1 1 d . . . H14E H 1.2015 0.3933 0.0315 0.055 Uiso 1 1 calc R . . H14F H 1.2295 0.3910 -0.0067 0.055 Uiso 1 1 calc R . . C15C C 1.0998(17) 0.4796(4) 0.0159(3) 0.042(3) Uani 1 1 d . . . C16C C 0.9809(16) 0.5199(4) 0.0174(3) 0.054(3) Uani 1 1 d . . . H16E H 1.0362 0.5489 0.0091 0.065 Uiso 1 1 calc R . . H16F H 0.9543 0.5259 0.0402 0.065 Uiso 1 1 calc R . . C17C C 0.8182(14) 0.5133(4) -0.0009(3) 0.042(3) Uani 1 1 d . . . H17E H 0.8390 0.5162 -0.0242 0.051 Uiso 1 1 calc R . . H17F H 0.7397 0.5387 0.0054 0.051 Uiso 1 1 calc R . . C18C C 0.6014(14) 0.4525(4) -0.0195(2) 0.039(3) Uani 1 1 d . . . H18E H 0.5282 0.4261 -0.0126 0.047 Uiso 1 1 calc R . . H18F H 0.5343 0.4813 -0.0240 0.047 Uiso 1 1 calc R . . C19C C 0.7089(15) 0.4379(4) -0.0488(3) 0.052(3) Uani 1 1 d . . . H19E H 0.6507 0.4134 -0.0616 0.062 Uiso 1 1 calc R . . H19F H 0.7290 0.4661 -0.0626 0.062 Uiso 1 1 calc R . . C20C C 0.5866(14) 0.3248(4) 0.0833(2) 0.042(3) Uani 1 1 d . . . H20E H 0.6684 0.3328 0.1001 0.050 Uiso 1 1 calc R . . H20F H 0.5967 0.2902 0.0786 0.050 Uiso 1 1 calc R . . C21C C 0.4138(15) 0.3348(4) 0.0962(3) 0.042(3) Uani 1 1 d . . . C22C C 0.3204(16) 0.2937(5) 0.1063(3) 0.060(4) Uani 1 1 d . . . H22C H 0.3629 0.2623 0.1037 0.072 Uiso 1 1 calc R . . C23C C 0.162(2) 0.3017(7) 0.1201(4) 0.096(6) Uani 1 1 d . . . H23C H 0.0989 0.2752 0.1273 0.116 Uiso 1 1 calc R . . C24C C 0.0991(18) 0.3471(7) 0.1233(3) 0.073(4) Uani 1 1 d . . . H24C H -0.0048 0.3518 0.1333 0.088 Uiso 1 1 calc R . . C25C C 0.1874(18) 0.3866(5) 0.1118(3) 0.071(4) Uani 1 1 d . . . H25C H 0.1407 0.4176 0.1129 0.085 Uiso 1 1 calc R . . C26C C 0.3477(16) 0.3799(5) 0.0985(3) 0.058(4) Uani 1 1 d . . . H26C H 0.4090 0.4067 0.0912 0.070 Uiso 1 1 calc R . . C27C C 0.7858(15) 0.4605(4) 0.1176(3) 0.048(3) Uani 1 1 d . . . C28C C 0.766(2) 0.4915(7) 0.1816(3) 0.134(8) Uani 1 1 d . . . H28G H 0.8870 0.4927 0.1809 0.161 Uiso 1 1 calc R . . H28H H 0.7299 0.4850 0.2035 0.161 Uiso 1 1 calc R . . H28I H 0.7214 0.5223 0.1746 0.161 Uiso 1 1 calc R . . C1S C 0.239(3) 0.6152(8) 0.1970(5) 0.179(9) Uiso 1 1 d . . . H1S1 H 0.3570 0.6223 0.1951 0.215 Uiso 1 1 calc R . . H1S2 H 0.1960 0.6299 0.2166 0.215 Uiso 1 1 calc R . . H1S3 H 0.1804 0.6283 0.1784 0.215 Uiso 1 1 calc R . . O1S O 0.2661(15) 0.5410(4) 0.2246(3) 0.113(4) Uiso 1 1 d . . . H1S H 0.3549 0.5517 0.2319 0.136 Uiso 1 1 calc R . . C3S C 0.292(3) 0.5453(9) 0.1684(6) 0.209(12) Uiso 1 1 d . . . H3S1 H 0.4018 0.5584 0.1645 0.251 Uiso 1 1 calc R . . H3S2 H 0.2209 0.5519 0.1498 0.251 Uiso 1 1 calc R . . H3S3 H 0.2994 0.5107 0.1716 0.251 Uiso 1 1 calc R . . C2S C 0.217(3) 0.5686(8) 0.1982(5) 0.138(7) Uiso 1 1 d . . . H2S H 0.0954 0.5637 0.1963 0.165 Uiso 1 1 calc R . . O2S O 0.4094(17) 0.5726(5) 0.0246(3) 0.131(4) Uiso 1 1 d . . . H2S1 H 0.4965 0.5569 0.0222 0.158 Uiso 1 1 calc R . . C4S C 0.415(3) 0.5712(9) 0.0823(6) 0.194(10) Uiso 1 1 d . . . H4S1 H 0.4923 0.5443 0.0809 0.233 Uiso 1 1 calc R . . H4S2 H 0.3056 0.5594 0.0881 0.233 Uiso 1 1 calc R . . H4S3 H 0.4538 0.5936 0.0988 0.233 Uiso 1 1 calc R . . C5S C 0.408(3) 0.5933(9) 0.0545(6) 0.170(9) Uiso 1 1 d . . . H5S H 0.2884 0.6018 0.0551 0.204 Uiso 1 1 calc R . . C6S C 0.471(4) 0.6396(11) 0.0555(7) 0.244(14) Uiso 1 1 d . . . H6S1 H 0.5638 0.6423 0.0406 0.292 Uiso 1 1 calc R . . H6S2 H 0.5087 0.6467 0.0773 0.292 Uiso 1 1 calc R . . H6S3 H 0.3845 0.6622 0.0494 0.292 Uiso 1 1 calc R . . O1W O 0.390(6) 0.4281(17) 0.2423(10) 0.165(14) Uiso 0.40 1 d P A 1 O2W O 0.663(5) 0.8935(13) 0.2913(9) 0.159(14) Uiso 0.40 1 d P B 2 O3W O 0.481(5) 0.3908(15) 0.2475(10) 0.170(14) Uiso 0.40 1 d P C 3 O4W O 0.443(4) 0.4604(11) 0.2267(7) 0.122(10) Uiso 0.40 1 d P D 4 O5W O 0.250(6) 0.4187(16) 0.2342(11) 0.190(17) Uiso 0.40 1 d P E 4 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 S1A 0.087(3) 0.062(2) 0.053(2) 0.0214(17) 0.002(2) 0.021(2) S2A 0.082(3) 0.080(3) 0.0444(19) 0.0077(18) 0.0086(19) 0.029(2) O1A 0.038(5) 0.047(5) 0.041(4) 0.018(4) -0.003(4) 0.010(4) O2A 0.028(5) 0.082(6) 0.062(5) -0.003(5) 0.006(4) -0.001(5) O3A 0.043(5) 0.049(5) 0.046(5) 0.012(4) 0.000(4) 0.013(4) N1A 0.033(6) 0.040(6) 0.038(6) 0.003(4) 0.007(4) 0.015(5) N2A 0.030(6) 0.050(6) 0.032(5) 0.003(5) -0.002(5) -0.003(5) C1A 0.049(8) 0.059(8) 0.036(7) 0.000(6) -0.002(6) 0.002(7) C2A 0.072(10) 0.051(9) 0.052(8) -0.014(7) -0.002(8) -0.004(8) C3A 0.033(8) 0.063(9) 0.078(10) -0.013(8) 0.031(7) 0.004(7) C4A 0.041(8) 0.058(8) 0.044(7) 0.010(6) -0.008(6) -0.004(7) C5A 0.033(7) 0.033(7) 0.033(6) -0.003(5) 0.000(6) -0.007(6) C6A 0.029(7) 0.046(7) 0.041(7) 0.005(6) -0.011(6) 0.002(6) C7A 0.036(7) 0.041(7) 0.040(7) 0.002(5) -0.010(6) 0.009(6) C8A 0.042(8) 0.035(7) 0.041(7) 0.002(5) -0.006(6) -0.003(6) C9A 0.041(7) 0.046(7) 0.034(6) 0.013(6) -0.007(5) 0.008(6) C10A 0.020(6) 0.051(8) 0.047(7) 0.001(6) -0.008(5) -0.013(6) C11A 0.047(7) 0.025(6) 0.049(7) 0.003(6) 0.005(6) -0.007(6) C12A 0.014(6) 0.037(7) 0.044(7) 0.013(5) -0.012(5) 0.004(5) C13A 0.041(8) 0.054(8) 0.056(7) 0.001(6) -0.019(7) -0.012(7) C14A 0.031(7) 0.081(10) 0.063(9) 0.002(7) -0.012(7) 0.010(7) C15A 0.041(9) 0.060(9) 0.044(8) 0.011(7) 0.002(7) 0.013(7) C16A 0.042(8) 0.046(8) 0.063(8) 0.002(6) -0.022(7) 0.004(6) C17A 0.048(8) 0.052(8) 0.038(7) 0.002(6) -0.007(6) -0.007(7) C18A 0.058(8) 0.042(7) 0.053(8) 0.003(6) -0.012(7) -0.015(7) C19A 0.040(8) 0.065(9) 0.061(8) 0.016(7) -0.004(7) 0.003(7) C20A 0.049(8) 0.036(7) 0.075(9) 0.003(7) -0.004(7) 0.017(6) C21A 0.042(8) 0.053(8) 0.049(8) 0.023(7) 0.010(7) 0.001(7) C22A 0.076(12) 0.090(12) 0.103(12) 0.012(10) -0.001(10) 0.052(10) C23A 0.18(3) 0.15(2) 0.077(14) 0.013(13) 0.028(15) 0.068(19) C24A 0.060(12) 0.130(17) 0.105(15) 0.079(12) 0.060(11) 0.078(12) C25A 0.042(10) 0.134(15) 0.076(10) 0.048(10) 0.010(8) -0.020(10) C26A 0.046(9) 0.071(10) 0.096(11) 0.030(9) 0.012(8) 0.035(8) C27A 0.046(8) 0.043(7) 0.056(8) 0.025(6) -0.002(6) 0.010(6) C28A 0.080(10) 0.094(10) 0.037(7) 0.011(7) 0.000(7) 0.006(9) S1B 0.085(3) 0.053(2) 0.112(3) 0.024(2) -0.019(3) 0.009(2) S2B 0.121(4) 0.047(2) 0.099(3) -0.014(2) -0.020(3) -0.013(2) O1B 0.041(5) 0.038(5) 0.057(5) -0.012(4) 0.005(4) 0.001(4) O2B 0.042(6) 0.100(8) 0.114(8) 0.051(6) -0.010(6) 0.019(6) O3B 0.051(5) 0.042(5) 0.066(5) -0.002(4) -0.010(4) -0.002(4) N1B 0.040(6) 0.039(6) 0.044(6) -0.011(5) 0.001(5) -0.003(5) N2B 0.024(5) 0.052(6) 0.045(6) 0.006(5) 0.002(5) -0.005(5) C1B 0.060(9) 0.039(8) 0.057(8) 0.016(6) 0.005(7) -0.008(7) C2B 0.046(8) 0.042(8) 0.065(9) 0.009(6) 0.000(7) 0.029(7) C3B 0.051(9) 0.041(8) 0.060(8) 0.006(6) -0.009(7) 0.024(7) C4B 0.030(7) 0.082(11) 0.037(7) 0.022(7) -0.010(6) 0.009(7) C5B 0.024(7) 0.050(8) 0.030(6) -0.002(6) 0.007(5) -0.024(6) C6B 0.045(8) 0.055(9) 0.028(6) 0.016(6) 0.019(6) 0.007(7) C7B 0.032(7) 0.034(7) 0.044(7) 0.011(5) 0.015(6) 0.014(6) C8B 0.020(6) 0.031(6) 0.046(7) 0.008(5) 0.007(5) 0.009(5) C9B 0.026(6) 0.027(6) 0.044(7) 0.002(5) -0.001(5) -0.007(5) C10B 0.045(8) 0.031(7) 0.063(8) 0.005(6) -0.007(7) -0.003(6) C11B 0.035(7) 0.051(8) 0.038(7) 0.008(6) 0.004(6) -0.019(6) C12B 0.032(7) 0.037(7) 0.044(7) 0.007(6) 0.000(6) 0.000(6) C13B 0.035(7) 0.046(7) 0.037(6) 0.010(6) 0.006(6) -0.007(6) C14B 0.033(7) 0.041(7) 0.063(8) -0.013(6) -0.007(7) 0.003(6) C15B 0.041(9) 0.053(9) 0.071(9) 0.033(7) -0.016(7) -0.009(7) C16B 0.061(10) 0.096(11) 0.092(11) 0.063(9) -0.016(9) 0.003(9) C17B 0.061(10) 0.093(11) 0.052(8) 0.011(8) -0.009(7) -0.014(9) C18B 0.050(8) 0.058(8) 0.045(7) -0.001(6) 0.018(6) -0.002(7) C19B 0.084(10) 0.061(9) 0.030(7) -0.001(6) -0.004(7) -0.012(8) C20B 0.063(9) 0.073(9) 0.022(6) 0.003(6) -0.004(6) -0.004(8) C21B 0.043(8) 0.054(8) 0.031(7) -0.004(6) -0.008(6) 0.003(7) C22B 0.144(18) 0.181(19) 0.046(9) -0.004(10) -0.037(11) 0.073(16) C23B 0.092(15) 0.18(2) 0.144(19) -0.011(16) -0.089(14) -0.061(15) C24B 0.133(18) 0.078(13) 0.126(16) -0.013(12) 0.006(16) -0.006(12) C25B 0.049(10) 0.129(14) 0.050(9) -0.020(9) -0.006(7) -0.011(10) C26B 0.036(9) 0.075(10) 0.091(11) -0.016(8) -0.003(8) -0.001(8) C27B 0.051(8) 0.034(7) 0.066(8) -0.003(6) -0.001(7) 0.011(6) C28B 0.146(17) 0.040(9) 0.192(19) -0.022(10) -0.074(15) 0.004(10) S1C 0.108(3) 0.056(2) 0.068(2) -0.0122(19) 0.003(2) -0.026(2) S2C 0.113(4) 0.134(4) 0.047(2) -0.024(2) 0.024(2) -0.049(3) O1C 0.034(5) 0.040(4) 0.039(4) 0.004(4) 0.001(4) 0.004(4) O2C 0.046(6) 0.054(6) 0.106(7) -0.009(5) 0.004(6) -0.007(5) O3C 0.060(5) 0.044(5) 0.036(4) 0.001(4) 0.008(4) -0.001(4) N1C 0.043(6) 0.033(5) 0.026(5) 0.002(4) 0.002(4) -0.011(5) N2C 0.030(6) 0.010(5) 0.065(6) 0.001(4) 0.004(5) 0.007(4) C1C 0.047(8) 0.040(7) 0.047(8) -0.006(6) -0.011(6) 0.001(7) C2C 0.080(10) 0.042(8) 0.051(8) -0.007(6) -0.029(8) -0.005(8) C3C 0.025(7) 0.041(7) 0.072(9) 0.010(7) 0.012(7) -0.003(6) C4C 0.030(7) 0.043(7) 0.042(7) 0.011(6) 0.004(6) -0.012(6) C5C 0.020(7) 0.027(6) 0.065(8) 0.014(6) 0.009(6) 0.016(6) C6C 0.026(7) 0.019(6) 0.053(7) 0.016(5) -0.007(6) -0.003(5) C7C 0.031(7) 0.038(7) 0.034(6) -0.003(5) 0.001(5) 0.009(6) C8C 0.024(6) 0.034(7) 0.035(6) 0.009(5) 0.001(5) 0.000(5) C9C 0.036(7) 0.040(7) 0.033(7) 0.003(5) 0.006(5) -0.001(6) C10C 0.044(8) 0.029(7) 0.056(7) -0.002(6) 0.015(6) -0.007(6) C11C 0.030(6) 0.033(7) 0.042(7) 0.001(5) 0.013(5) 0.012(6) C12C 0.023(6) 0.054(7) 0.026(6) 0.006(5) 0.005(5) 0.012(6) C13C 0.029(7) 0.048(8) 0.045(7) -0.001(6) -0.002(5) 0.005(6) C14C 0.035(7) 0.044(7) 0.058(8) -0.003(6) 0.001(6) -0.009(6) C15C 0.045(8) 0.027(7) 0.054(7) 0.008(6) 0.004(7) 0.021(7) C16C 0.068(9) 0.045(8) 0.048(8) 0.005(6) 0.012(7) -0.023(8) C17C 0.042(8) 0.025(7) 0.060(8) -0.002(6) 0.036(7) 0.006(6) C18C 0.038(7) 0.050(7) 0.029(6) 0.006(5) -0.003(6) 0.028(6) C19C 0.064(9) 0.046(8) 0.045(7) 0.008(6) -0.005(7) 0.009(7) C20C 0.036(7) 0.050(7) 0.040(7) 0.004(6) -0.004(6) 0.006(6) C21C 0.037(7) 0.053(8) 0.038(7) 0.008(6) 0.004(6) -0.004(7) C22C 0.042(8) 0.058(9) 0.080(9) 0.027(7) 0.020(7) -0.003(7) C23C 0.086(14) 0.087(13) 0.116(14) 0.043(11) 0.014(11) -0.011(11) C24C 0.048(9) 0.132(14) 0.040(8) 0.019(9) 0.009(7) 0.006(11) C25C 0.065(10) 0.073(10) 0.075(10) 0.024(8) 0.003(8) 0.014(9) C26C 0.041(8) 0.061(10) 0.072(9) -0.005(7) 0.026(7) -0.011(7) C27C 0.052(8) 0.058(8) 0.035(7) -0.005(6) 0.012(6) 0.006(7) C28C 0.156(17) 0.179(18) 0.068(10) -0.078(12) 0.025(11) -0.053(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1A C27A 1.731(10) . ? S1A C28A 1.816(11) . ? S2A C27A 1.630(12) . ? O1A C19A 1.419(13) . ? O1A C12A 1.441(11) . ? O2A C15A 1.215(13) . ? O3A C27A 1.355(12) . ? O3A C9A 1.492(11) . ? N1A C5A 1.373(12) . ? N1A C20A 1.450(12) . ? N1A C8A 1.463(13) . ? N2A C15A 1.334(13) . ? N2A C14A 1.462(13) . ? N2A C12A 1.481(13) . ? C1A C6A 1.362(14) . ? C1A C2A 1.407(16) . ? C2A C3A 1.362(16) . ? C3A C4A 1.379(15) . ? C4A C5A 1.382(14) . ? C5A C6A 1.408(14) . ? C6A C7A 1.507(14) . ? C7A C12A 1.538(14) . ? C7A C8A 1.569(14) . ? C7A C13A 1.571(14) . ? C8A C9A 1.542(13) . ? C9A C10A 1.479(13) . ? C10A C11A 1.500(14) . ? C11A C17A 1.507(14) . ? C11A C18A 1.532(15) . ? C11A C12A 1.536(14) . ? C13A C14A 1.546(15) . ? C15A C16A 1.484(15) . ? C16A C17A 1.519(15) . ? C18A C19A 1.551(14) . ? C20A C21A 1.498(15) . ? C21A C22A 1.364(17) . ? C21A C26A 1.408(17) . ? C22A C23A 1.41(2) . ? C23A C24A 1.31(2) . ? C24A C25A 1.40(2) . ? C25A C26A 1.407(17) . ? S1B C27B 1.626(12) . ? S2B C27B 1.741(12) . ? S2B C28B 1.810(14) . ? O1B C12B 1.418(12) . ? O1B C19B 1.480(14) . ? O2B C15B 1.218(14) . ? O3B C27B 1.342(12) . ? O3B C9B 1.443(11) . ? N1B C5B 1.403(13) . ? N1B C20B 1.440(12) . ? N1B C8B 1.468(12) . ? N2B C15B 1.353(14) . ? N2B C14B 1.466(13) . ? N2B C12B 1.474(13) . ? C1B C2B 1.388(15) . ? C1B C6B 1.377(15) . ? C2B C3B 1.366(15) . ? C3B C4B 1.388(15) . ? C4B C5B 1.385(14) . ? C5B C6B 1.396(14) . ? C6B C7B 1.533(14) . ? C7B C13B 1.555(13) . ? C7B C8B 1.568(14) . ? C7B C12B 1.567(14) . ? C8B C9B 1.492(13) . ? C9B C10B 1.525(14) . ? C10B C11B 1.549(14) . ? C11B C12B 1.478(14) . ? C11B C17B 1.551(15) . ? C11B C18B 1.557(15) . ? C13B C14B 1.456(14) . ? C15B C16B 1.509(16) . ? C16B C17B 1.495(17) . ? C18B C19B 1.555(15) . ? C20B C21B 1.528(15) . ? C21B C26B 1.352(16) . ? C21B C22B 1.387(17) . ? C22B C23B 1.51(2) . ? C23B C24B 1.32(2) . ? C24B C25B 1.30(2) . ? C25B C26B 1.389(17) . ? S1C C27C 1.612(12) . ? S2C C27C 1.756(11) . ? S2C C28C 1.797(14) . ? O1C C19C 1.386(12) . ? O1C C12C 1.459(11) . ? O2C C15C 1.241(13) . ? O3C C27C 1.342(12) . ? O3C C9C 1.465(11) . ? N1C C5C 1.367(13) . ? N1C C20C 1.465(12) . ? N1C C8C 1.488(12) . ? N2C C15C 1.350(13) . ? N2C C12C 1.453(12) . ? N2C C14C 1.445(12) . ? C1C C6C 1.384(14) . ? C1C C2C 1.408(15) . ? C2C C3C 1.378(15) . ? C3C C4C 1.367(14) . ? C4C C5C 1.414(14) . ? C5C C6C 1.419(14) . ? C6C C7C 1.516(14) . ? C7C C13C 1.536(14) . ? C7C C8C 1.570(13) . ? C7C C12C 1.582(14) . ? C8C C9C 1.517(13) . ? C9C C10C 1.509(14) . ? C10C C11C 1.565(13) . ? C11C C12C 1.503(13) . ? C11C C17C 1.534(13) . ? C11C C18C 1.555(14) . ? C13C C14C 1.526(14) . ? C15C C16C 1.456(14) . ? C16C C17C 1.505(15) . ? C18C C19C 1.526(14) . ? C20C C21C 1.496(15) . ? C21C C26C 1.347(15) . ? C21C C22C 1.410(15) . ? C22C C23C 1.398(19) . ? C23C C24C 1.349(19) . ? C24C C25C 1.371(17) . ? C25C C26C 1.397(17) . ? C1S C2S 1.29(2) . ? O1S C2S 1.373(19) . ? C3S C2S 1.50(3) . ? O2S C5S 1.35(2) . ? C4S C5S 1.29(3) . ? C5S C6S 1.36(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 C27A S1A C28A 101.5(6) . . ? C19A O1A C12A 111.3(7) . . ? C27A O3A C9A 120.7(8) . . ? C5A N1A C20A 120.2(9) . . ? C5A N1A C8A 110.9(8) . . ? C20A N1A C8A 117.7(9) . . ? C15A N2A C14A 118.5(10) . . ? C15A N2A C12A 127.6(10) . . ? C14A N2A C12A 111.9(8) . . ? C6A C1A C2A 119.7(12) . . ? C3A C2A C1A 118.3(11) . . ? C4A C3A C2A 124.2(11) . . ? C3A C4A C5A 116.5(11) . . ? N1A C5A C4A 126.5(10) . . ? N1A C5A C6A 112.2(9) . . ? C4A C5A C6A 121.3(10) . . ? C1A C6A C5A 120.0(11) . . ? C1A C6A C7A 132.3(10) . . ? C5A C6A C7A 107.5(9) . . ? C6A C7A C12A 114.8(9) . . ? C6A C7A C8A 104.7(8) . . ? C12A C7A C8A 113.9(8) . . ? C6A C7A C13A 111.0(8) . . ? C12A C7A C13A 100.8(8) . . ? C8A C7A C13A 111.9(9) . . ? N1A C8A C9A 111.9(9) . . ? N1A C8A C7A 104.0(8) . . ? C9A C8A C7A 108.6(8) . . ? C10A C9A O3A 111.5(8) . . ? C10A C9A C8A 113.5(9) . . ? O3A C9A C8A 102.8(8) . . ? C11A C10A C9A 112.6(8) . . ? C10A C11A C17A 113.3(9) . . ? C10A C11A C18A 113.6(9) . . ? C17A C11A C18A 109.0(9) . . ? C10A C11A C12A 111.4(8) . . ? C17A C11A C12A 109.0(9) . . ? C18A C11A C12A 99.7(8) . . ? O1A C12A N2A 106.5(7) . . ? O1A C12A C11A 105.5(8) . . ? N2A C12A C11A 113.2(9) . . ? O1A C12A C7A 110.7(8) . . ? N2A C12A C7A 102.3(8) . . ? C11A C12A C7A 118.2(8) . . ? C14A C13A C7A 104.6(9) . . ? N2A C14A C13A 104.0(8) . . ? O2A C15A N2A 120.5(12) . . ? O2A C15A C16A 121.5(11) . . ? N2A C15A C16A 118.0(11) . . ? C15A C16A C17A 114.1(10) . . ? C16A C17A C11A 112.8(9) . . ? C11A C18A C19A 103.2(9) . . ? O1A C19A C18A 104.6(9) . . ? N1A C20A C21A 114.2(10) . . ? C22A C21A C26A 115.8(13) . . ? C22A C21A C20A 123.3(14) . . ? C26A C21A C20A 120.9(12) . . ? C21A C22A C23A 126.0(18) . . ? C24A C23A C22A 115(2) . . ? C23A C24A C25A 124.5(19) . . ? C26A C25A C24A 118.0(16) . . ? C25A C26A C21A 120.3(14) . . ? O3A C27A S2A 126.3(8) . . ? O3A C27A S1A 105.9(8) . . ? S2A C27A S1A 127.7(7) . . ? C27B S2B C28B 102.5(6) . . ? C12B O1B C19B 108.0(8) . . ? C27B O3B C9B 120.1(8) . . ? C5B N1B C20B 117.7(9) . . ? C5B N1B C8B 108.8(8) . . ? C20B N1B C8B 117.7(9) . . ? C15B N2B C14B 118.7(9) . . ? C15B N2B C12B 129.2(9) . . ? C14B N2B C12B 110.7(8) . . ? C2B C1B C6B 119.3(12) . . ? C1B C2B C3B 121.4(11) . . ? C4B C3B C2B 118.9(11) . . ? C3B C4B C5B 121.2(12) . . ? C4B C5B C6B 118.6(11) . . ? C4B C5B N1B 129.8(10) . . ? C6B C5B N1B 111.6(10) . . ? C5B C6B C1B 120.5(11) . . ? C5B C6B C7B 110.3(10) . . ? C1B C6B C7B 129.2(11) . . ? C6B C7B C13B 113.0(8) . . ? C6B C7B C8B 101.3(9) . . ? C13B C7B C8B 114.3(8) . . ? C6B C7B C12B 115.4(8) . . ? C13B C7B C12B 101.4(8) . . ? C8B C7B C12B 112.0(8) . . ? C9B C8B N1B 112.4(8) . . ? C9B C8B C7B 112.3(8) . . ? N1B C8B C7B 107.4(8) . . ? C8B C9B O3B 108.1(8) . . ? C8B C9B C10B 111.4(8) . . ? O3B C9B C10B 109.6(8) . . ? C9B C10B C11B 110.7(9) . . ? C12B C11B C17B 109.0(9) . . ? C12B C11B C10B 114.5(9) . . ? C17B C11B C10B 110.8(10) . . ? C12B C11B C18B 101.4(9) . . ? C17B C11B C18B 109.6(9) . . ? C10B C11B C18B 111.2(9) . . ? O1B C12B N2B 105.0(8) . . ? O1B C12B C11B 107.8(9) . . ? N2B C12B C11B 114.1(8) . . ? O1B C12B C7B 109.7(8) . . ? N2B C12B C7B 101.2(8) . . ? C11B C12B C7B 118.2(9) . . ? C14B C13B C7B 104.0(8) . . ? C13B C14B N2B 107.2(9) . . ? O2B C15B N2B 122.0(12) . . ? O2B C15B C16B 122.3(11) . . ? N2B C15B C16B 115.3(11) . . ? C17B C16B C15B 115.7(11) . . ? C16B C17B C11B 114.5(11) . . ? C19B C18B C11B 101.4(9) . . ? O1B C19B C18B 105.8(9) . . ? N1B C20B C21B 113.8(9) . . ? C26B C21B C22B 114.5(14) . . ? C26B C21B C20B 121.6(10) . . ? C22B C21B C20B 123.5(13) . . ? C21B C22B C23B 119.6(16) . . ? C24B C23B C22B 118.8(17) . . ? C25B C24B C23B 119.9(19) . . ? C24B C25B C26B 121.6(16) . . ? C21B C26B C25B 124.5(14) . . ? O3B C27B S1B 127.9(9) . . ? O3B C27B S2B 105.5(8) . . ? S1B C27B S2B 126.6(7) . . ? C27C S2C C28C 101.8(7) . . ? C19C O1C C12C 109.1(8) . . ? C27C O3C C9C 119.1(8) . . ? C5C N1C C20C 116.5(8) . . ? C5C N1C C8C 107.9(8) . . ? C20C N1C C8C 118.1(8) . . ? C15C N2C C12C 125.9(9) . . ? C15C N2C C14C 119.3(9) . . ? C12C N2C C14C 113.7(8) . . ? C6C C1C C2C 118.2(11) . . ? C3C C2C C1C 120.6(11) . . ? C4C C3C C2C 121.9(11) . . ? C3C C4C C5C 119.3(10) . . ? N1C C5C C4C 127.2(10) . . ? N1C C5C C6C 114.2(10) . . ? C4C C5C C6C 118.6(10) . . ? C1C C6C C5C 121.3(10) . . ? C1C C6C C7C 130.8(10) . . ? C5C C6C C7C 107.4(9) . . ? C6C C7C C13C 112.7(8) . . ? C6C C7C C8C 103.3(8) . . ? C13C C7C C8C 112.9(8) . . ? C6C C7C C12C 115.1(8) . . ? C13C C7C C12C 100.7(8) . . ? C8C C7C C12C 112.6(8) . . ? N1C C8C C9C 110.8(8) . . ? N1C C8C C7C 106.0(8) . . ? C9C C8C C7C 110.8(8) . . ? O3C C9C C8C 106.4(8) . . ? O3C C9C C10C 109.6(8) . . ? C8C C9C C10C 112.4(9) . . ? C9C C10C C11C 111.7(8) . . ? C12C C11C C17C 108.5(8) . . ? C12C C11C C10C 112.1(8) . . ? C17C C11C C10C 111.9(8) . . ? C12C C11C C18C 100.8(8) . . ? C17C C11C C18C 108.9(9) . . ? C10C C11C C18C 114.0(8) . . ? N2C C12C O1C 106.9(7) . . ? N2C C12C C11C 115.7(9) . . ? O1C C12C C11C 105.7(8) . . ? N2C C12C C7C 101.4(8) . . ? O1C C12C C7C 108.6(8) . . ? C11C C12C C7C 118.1(8) . . ? C14C C13C C7C 106.6(9) . . ? N2C C14C C13C 103.7(8) . . ? O2C C15C N2C 120.0(10) . . ? O2C C15C C16C 122.3(11) . . ? N2C C15C C16C 117.7(11) . . ? C15C C16C C17C 116.3(10) . . ? C16C C17C C11C 111.0(9) . . ? C19C C18C C11C 100.8(8) . . ? O1C C19C C18C 108.7(8) . . ? N1C C20C C21C 113.2(9) . . ? C26C C21C C22C 120.5(11) . . ? C26C C21C C20C 123.4(11) . . ? C22C C21C C20C 116.0(11) . . ? C23C C22C C21C 117.8(13) . . ? C24C C23C C22C 121.1(14) . . ? C23C C24C C25C 120.4(14) . . ? C24C C25C C26C 119.8(13) . . ? C21C C26C C25C 120.2(12) . . ? O3C C27C S1C 128.9(8) . . ? O3C C27C S2C 104.2(8) . . ? S1C C27C S2C 126.9(7) . . ? C1S C2S O1S 122(2) . . ? C1S C2S C3S 110(2) . . ? O1S C2S C3S 107.2(18) . . ? O2S C5S C4S 127(3) . . ? O2S C5S C6S 115(3) . . ? C4S C5S C6S 113(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 C6A C1A C2A C3A -3.7(17) . . . . ? C1A C2A C3A C4A 4.0(18) . . . . ? C2A C3A C4A C5A -2.7(17) . . . . ? C20A N1A C5A C4A 30.0(15) . . . . ? C8A N1A C5A C4A 173.0(10) . . . . ? C20A N1A C5A C6A -150.6(9) . . . . ? C8A N1A C5A C6A -7.7(12) . . . . ? C3A C4A C5A N1A -179.6(10) . . . . ? C3A C4A C5A C6A 1.1(15) . . . . ? C2A C1A C6A C5A 2.4(16) . . . . ? C2A C1A C6A C7A 176.0(11) . . . . ? N1A C5A C6A C1A 179.6(10) . . . . ? C4A C5A C6A C1A -1.1(16) . . . . ? N1A C5A C6A C7A 4.5(12) . . . . ? C4A C5A C6A C7A -176.2(9) . . . . ? C1A C6A C7A C12A 60.4(15) . . . . ? C5A C6A C7A C12A -125.4(9) . . . . ? C1A C6A C7A C8A -174.0(11) . . . . ? C5A C6A C7A C8A 0.2(11) . . . . ? C1A C6A C7A C13A -53.1(16) . . . . ? C5A C6A C7A C13A 121.2(10) . . . . ? C5A N1A C8A C9A 124.3(9) . . . . ? C20A N1A C8A C9A -91.7(11) . . . . ? C5A N1A C8A C7A 7.3(10) . . . . ? C20A N1A C8A C7A 151.2(9) . . . . ? C6A C7A C8A N1A -4.3(10) . . . . ? C12A C7A C8A N1A 121.8(9) . . . . ? C13A C7A C8A N1A -124.7(9) . . . . ? C6A C7A C8A C9A -123.6(9) . . . . ? C12A C7A C8A C9A 2.5(13) . . . . ? C13A C7A C8A C9A 116.0(10) . . . . ? C27A O3A C9A C10A -82.0(12) . . . . ? C27A O3A C9A C8A 156.1(9) . . . . ? N1A C8A C9A C10A -63.2(11) . . . . ? C7A C8A C9A C10A 51.0(12) . . . . ? N1A C8A C9A O3A 57.4(10) . . . . ? C7A C8A C9A O3A 171.6(8) . . . . ? O3A C9A C10A C11A 177.6(8) . . . . ? C8A C9A C10A C11A -66.9(12) . . . . ? C9A C10A C11A C17A -100.9(11) . . . . ? C9A C10A C11A C18A 134.1(10) . . . . ? C9A C10A C11A C12A 22.5(13) . . . . ? C19A O1A C12A N2A -139.1(9) . . . . ? C19A O1A C12A C11A -18.5(11) . . . . ? C19A O1A C12A C7A 110.5(9) . . . . ? C15A N2A C12A O1A 109.3(11) . . . . ? C14A N2A C12A O1A -87.0(10) . . . . ? C15A N2A C12A C11A -6.2(14) . . . . ? C14A N2A C12A C11A 157.5(9) . . . . ? C15A N2A C12A C7A -134.5(10) . . . . ? C14A N2A C12A C7A 29.2(10) . . . . ? C10A C11A C12A O1A 155.3(8) . . . . ? C17A C11A C12A O1A -78.9(10) . . . . ? C18A C11A C12A O1A 35.1(10) . . . . ? C10A C11A C12A N2A -88.6(10) . . . . ? C17A C11A C12A N2A 37.1(11) . . . . ? C18A C11A C12A N2A 151.2(8) . . . . ? C10A C11A C12A C7A 31.0(13) . . . . ? C17A C11A C12A C7A 156.7(9) . . . . ? C18A C11A C12A C7A -89.2(10) . . . . ? C6A C7A C12A O1A -45.1(11) . . . . ? C8A C7A C12A O1A -165.8(8) . . . . ? C13A C7A C12A O1A 74.2(9) . . . . ? C6A C7A C12A N2A -158.3(8) . . . . ? C8A C7A C12A N2A 81.0(10) . . . . ? C13A C7A C12A N2A -39.0(9) . . . . ? C6A C7A C12A C11A 76.6(11) . . . . ? C8A C7A C12A C11A -44.0(13) . . . . ? C13A C7A C12A C11A -164.1(9) . . . . ? C6A C7A C13A C14A 158.5(9) . . . . ? C12A C7A C13A C14A 36.6(10) . . . . ? C8A C7A C13A C14A -84.8(11) . . . . ? C15A N2A C14A C13A 159.6(9) . . . . ? C12A N2A C14A C13A -5.7(11) . . . . ? C7A C13A C14A N2A -19.7(11) . . . . ? C14A N2A C15A O2A 10.6(16) . . . . ? C12A N2A C15A O2A 173.3(10) . . . . ? C14A N2A C15A C16A -168.7(10) . . . . ? C12A N2A C15A C16A -6.0(16) . . . . ? O2A C15A C16A C17A 166.1(11) . . . . ? N2A C15A C16A C17A -14.6(14) . . . . ? C15A C16A C17A C11A 47.6(13) . . . . ? C10A C11A C17A C16A 66.6(12) . . . . ? C18A C11A C17A C16A -165.9(9) . . . . ? C12A C11A C17A C16A -58.1(11) . . . . ? C10A C11A C18A C19A -156.9(9) . . . . ? C17A C11A C18A C19A 75.8(11) . . . . ? C12A C11A C18A C19A -38.3(10) . . . . ? C12A O1A C19A C18A -6.6(11) . . . . ? C11A C18A C19A O1A 28.9(11) . . . . ? C5A N1A C20A C21A -79.1(13) . . . . ? C8A N1A C20A C21A 140.4(10) . . . . ? N1A C20A C21A C22A 134.9(12) . . . . ? N1A C20A C21A C26A -47.6(15) . . . . ? C26A C21A C22A C23A 0(2) . . . . ? C20A C21A C22A C23A 177.5(15) . . . . ? C21A C22A C23A C24A 0(3) . . . . ? C22A C23A C24A C25A 1(3) . . . . ? C23A C24A C25A C26A -2(2) . . . . ? C24A C25A C26A C21A 2.2(18) . . . . ? C22A C21A C26A C25A -1.1(18) . . . . ? C20A C21A C26A C25A -178.8(10) . . . . ? C9A O3A C27A S2A -3.7(15) . . . . ? C9A O3A C27A S1A 179.1(7) . . . . ? C28A S1A C27A O3A -176.6(8) . . . . ? C28A S1A C27A S2A 6.2(10) . . . . ? C6B C1B C2B C3B 1.1(17) . . . . ? C1B C2B C3B C4B -2.4(18) . . . . ? C2B C3B C4B C5B 2.5(17) . . . . ? C3B C4B C5B C6B -1.2(15) . . . . ? C3B C4B C5B N1B 177.1(10) . . . . ? C20B N1B C5B C4B 36.8(15) . . . . ? C8B N1B C5B C4B 174.0(10) . . . . ? C20B N1B C5B C6B -144.7(9) . . . . ? C8B N1B C5B C6B -7.5(11) . . . . ? C4B C5B C6B C1B -0.2(15) . . . . ? N1B C5B C6B C1B -178.8(9) . . . . ? C4B C5B C6B C7B -178.1(8) . . . . ? N1B C5B C6B C7B 3.2(11) . . . . ? C2B C1B C6B C5B 0.3(16) . . . . ? C2B C1B C6B C7B 177.8(10) . . . . ? C5B C6B C7B C13B 124.8(9) . . . . ? C1B C6B C7B C13B -53.0(14) . . . . ? C5B C6B C7B C8B 2.0(10) . . . . ? C1B C6B C7B C8B -175.7(10) . . . . ? C5B C6B C7B C12B -119.2(10) . . . . ? C1B C6B C7B C12B 63.1(14) . . . . ? C5B N1B C8B C9B 132.6(9) . . . . ? C20B N1B C8B C9B -90.2(11) . . . . ? C5B N1B C8B C7B 8.6(10) . . . . ? C20B N1B C8B C7B 145.8(9) . . . . ? C6B C7B C8B C9B -130.3(8) . . . . ? C13B C7B C8B C9B 107.9(10) . . . . ? C12B C7B C8B C9B -6.8(12) . . . . ? C6B C7B C8B N1B -6.3(9) . . . . ? C13B C7B C8B N1B -128.1(8) . . . . ? C12B C7B C8B N1B 117.2(9) . . . . ? N1B C8B C9B O3B 55.9(11) . . . . ? C7B C8B C9B O3B 177.1(8) . . . . ? N1B C8B C9B C10B -64.6(11) . . . . ? C7B C8B C9B C10B 56.6(11) . . . . ? C27B O3B C9B C8B 157.3(9) . . . . ? C27B O3B C9B C10B -81.1(11) . . . . ? C8B C9B C10B C11B -62.5(11) . . . . ? O3B C9B C10B C11B 177.9(8) . . . . ? C9B C10B C11B C12B 15.9(13) . . . . ? C9B C10B C11B C17B -107.8(10) . . . . ? C9B C10B C11B C18B 130.1(9) . . . . ? C19B O1B C12B N2B -147.2(8) . . . . ? C19B O1B C12B C11B -25.2(10) . . . . ? C19B O1B C12B C7B 104.7(9) . . . . ? C15B N2B C12B O1B 102.8(12) . . . . ? C14B N2B C12B O1B -91.3(9) . . . . ? C15B N2B C12B C11B -15.0(16) . . . . ? C14B N2B C12B C11B 150.9(9) . . . . ? C15B N2B C12B C7B -143.1(11) . . . . ? C14B N2B C12B C7B 22.8(10) . . . . ? C17B C11B C12B O1B -76.6(11) . . . . ? C10B C11B C12B O1B 158.8(9) . . . . ? C18B C11B C12B O1B 38.9(10) . . . . ? C17B C11B C12B N2B 39.7(13) . . . . ? C10B C11B C12B N2B -85.0(12) . . . . ? C18B C11B C12B N2B 155.2(9) . . . . ? C17B C11B C12B C7B 158.5(10) . . . . ? C10B C11B C12B C7B 33.8(13) . . . . ? C18B C11B C12B C7B -86.0(11) . . . . ? C6B C7B C12B O1B -47.9(12) . . . . ? C13B C7B C12B O1B 74.5(10) . . . . ? C8B C7B C12B O1B -163.1(8) . . . . ? C6B C7B C12B N2B -158.5(9) . . . . ? C13B C7B C12B N2B -36.1(9) . . . . ? C8B C7B C12B N2B 86.3(9) . . . . ? C6B C7B C12B C11B 76.1(13) . . . . ? C13B C7B C12B C11B -161.5(9) . . . . ? C8B C7B C12B C11B -39.1(13) . . . . ? C6B C7B C13B C14B 161.8(9) . . . . ? C8B C7B C13B C14B -83.0(10) . . . . ? C12B C7B C13B C14B 37.7(10) . . . . ? C7B C13B C14B N2B -24.5(11) . . . . ? C15B N2B C14B C13B 168.4(10) . . . . ? C12B N2B C14B C13B 0.8(12) . . . . ? C14B N2B C15B O2B 8.7(18) . . . . ? C12B N2B C15B O2B 173.7(12) . . . . ? C14B N2B C15B C16B -164.6(11) . . . . ? C12B N2B C15B C16B 0.4(18) . . . . ? O2B C15B C16B C17B 172.4(13) . . . . ? N2B C15B C16B C17B -14.3(18) . . . . ? C15B C16B C17B C11B 42.2(17) . . . . ? C12B C11B C17B C16B -54.8(14) . . . . ? C10B C11B C17B C16B 72.0(13) . . . . ? C18B C11B C17B C16B -164.9(11) . . . . ? C12B C11B C18B C19B -36.2(10) . . . . ? C17B C11B C18B C19B 78.8(10) . . . . ? C10B C11B C18B C19B -158.3(9) . . . . ? C12B O1B C19B C18B 0.4(11) . . . . ? C11B C18B C19B O1B 22.5(10) . . . . ? C5B N1B C20B C21B -89.4(12) . . . . ? C8B N1B C20B C21B 137.1(10) . . . . ? N1B C20B C21B C26B -44.6(15) . . . . ? N1B C20B C21B C22B 142.8(12) . . . . ? C26B C21B C22B C23B 5(2) . . . . ? C20B C21B C22B C23B 178.4(15) . . . . ? C21B C22B C23B C24B -10(3) . . . . ? C22B C23B C24B C25B 12(3) . . . . ? C23B C24B C25B C26B -10(3) . . . . ? C22B C21B C26B C25B -2.9(19) . . . . ? C20B C21B C26B C25B -176.1(12) . . . . ? C24B C25B C26B C21B 5(2) . . . . ? C9B O3B C27B S1B -7.4(15) . . . . ? C9B O3B C27B S2B 173.2(7) . . . . ? C28B S2B C27B O3B -178.9(9) . . . . ? C28B S2B C27B S1B 1.7(11) . . . . ? C6C C1C C2C C3C -3.0(16) . . . . ? C1C C2C C3C C4C -1.4(17) . . . . ? C2C C3C C4C C5C 3.2(16) . . . . ? C20C N1C C5C C4C 34.8(14) . . . . ? C8C N1C C5C C4C 170.4(9) . . . . ? C20C N1C C5C C6C -145.6(9) . . . . ? C8C N1C C5C C6C -10.1(11) . . . . ? C3C C4C C5C N1C 178.8(10) . . . . ? C3C C4C C5C C6C -0.7(14) . . . . ? C2C C1C C6C C5C 5.5(15) . . . . ? C2C C1C C6C C7C 175.5(10) . . . . ? N1C C5C C6C C1C 176.7(9) . . . . ? C4C C5C C6C C1C -3.7(14) . . . . ? N1C C5C C6C C7C 4.6(11) . . . . ? C4C C5C C6C C7C -175.8(8) . . . . ? C1C C6C C7C C13C -46.4(14) . . . . ? C5C C6C C7C C13C 124.7(9) . . . . ? C1C C6C C7C C8C -168.6(10) . . . . ? C5C C6C C7C C8C 2.5(10) . . . . ? C1C C6C C7C C12C 68.3(13) . . . . ? C5C C6C C7C C12C -120.6(9) . . . . ? C5C N1C C8C C9C 131.3(8) . . . . ? C20C N1C C8C C9C -94.0(10) . . . . ? C5C N1C C8C C7C 11.0(10) . . . . ? C20C N1C C8C C7C 145.7(8) . . . . ? C6C C7C C8C N1C -8.0(10) . . . . ? C13C C7C C8C N1C -130.1(9) . . . . ? C12C C7C C8C N1C 116.7(9) . . . . ? C6C C7C C8C C9C -128.3(9) . . . . ? C13C C7C C8C C9C 109.6(10) . . . . ? C12C C7C C8C C9C -3.6(12) . . . . ? C27C O3C C9C C8C 150.5(9) . . . . ? C27C O3C C9C C10C -87.7(11) . . . . ? N1C C8C C9C O3C 58.0(10) . . . . ? C7C C8C C9C O3C 175.4(8) . . . . ? N1C C8C C9C C10C -61.9(10) . . . . ? C7C C8C C9C C10C 55.4(11) . . . . ? O3C C9C C10C C11C 178.1(8) . . . . ? C8C C9C C10C C11C -63.8(11) . . . . ? C9C C10C C11C C12C 16.0(12) . . . . ? C9C C10C C11C C17C -106.2(10) . . . . ? C9C C10C C11C C18C 129.7(9) . . . . ? C15C N2C C12C O1C 106.1(11) . . . . ? C14C N2C C12C O1C -86.1(10) . . . . ? C15C N2C C12C C11C -11.3(14) . . . . ? C14C N2C C12C C11C 156.6(9) . . . . ? C15C N2C C12C C7C -140.3(10) . . . . ? C14C N2C C12C C7C 27.5(10) . . . . ? C19C O1C C12C N2C -144.0(8) . . . . ? C19C O1C C12C C11C -20.3(11) . . . . ? C19C O1C C12C C7C 107.3(9) . . . . ? C17C C11C C12C N2C 39.2(12) . . . . ? C10C C11C C12C N2C -84.9(11) . . . . ? C18C C11C C12C N2C 153.5(8) . . . . ? C17C C11C C12C O1C -78.7(10) . . . . ? C10C C11C C12C O1C 157.2(8) . . . . ? C18C C11C C12C O1C 35.5(10) . . . . ? C17C C11C C12C C7C 159.6(9) . . . . ? C10C C11C C12C C7C 35.5(13) . . . . ? C18C C11C C12C C7C -86.1(10) . . . . ? C6C C7C C12C N2C -157.1(8) . . . . ? C13C C7C C12C N2C -35.7(9) . . . . ? C8C C7C C12C N2C 84.8(9) . . . . ? C6C C7C C12C O1C -44.8(11) . . . . ? C13C C7C C12C O1C 76.7(9) . . . . ? C8C C7C C12C O1C -162.8(8) . . . . ? C6C C7C C12C C11C 75.4(11) . . . . ? C13C C7C C12C C11C -163.2(9) . . . . ? C8C C7C C12C C11C -42.7(12) . . . . ? C6C C7C C13C C14C 156.4(9) . . . . ? C8C C7C C13C C14C -87.0(10) . . . . ? C12C C7C C13C C14C 33.3(10) . . . . ? C15C N2C C14C C13C 161.8(9) . . . . ? C12C N2C C14C C13C -6.9(11) . . . . ? C7C C13C C14C N2C -17.9(11) . . . . ? C12C N2C C15C O2C 175.3(10) . . . . ? C14C N2C C15C O2C 8.1(16) . . . . ? C12C N2C C15C C16C -1.1(15) . . . . ? C14C N2C C15C C16C -168.3(9) . . . . ? O2C C15C C16C C17C 166.0(11) . . . . ? N2C C15C C16C C17C -17.7(14) . . . . ? C15C C16C C17C C11C 47.2(12) . . . . ? C12C C11C C17C C16C -56.4(11) . . . . ? C10C C11C C17C C16C 67.8(11) . . . . ? C18C C11C C17C C16C -165.3(8) . . . . ? C12C C11C C18C C19C -36.6(10) . . . . ? C17C C11C C18C C19C 77.4(9) . . . . ? C10C C11C C18C C19C -156.9(8) . . . . ? C12C O1C C19C C18C -4.7(11) . . . . ? C11C C18C C19C O1C 26.4(11) . . . . ? C5C N1C C20C C21C -91.6(11) . . . . ? C8C N1C C20C C21C 137.4(9) . . . . ? N1C C20C C21C C26C -44.1(15) . . . . ? N1C C20C C21C C22C 136.2(10) . . . . ? C26C C21C C22C C23C -3.2(18) . . . . ? C20C C21C C22C C23C 176.5(12) . . . . ? C21C C22C C23C C24C 1(2) . . . . ? C22C C23C C24C C25C 2(2) . . . . ? C23C C24C C25C C26C -4(2) . . . . ? C22C C21C C26C C25C 1.8(19) . . . . ? C20C C21C C26C C25C -177.9(11) . . . . ? C24C C25C C26C C21C 1.7(19) . . . . ? C9C O3C C27C S1C 3.4(15) . . . . ? C9C O3C C27C S2C -177.8(7) . . . . ? C28C S2C C27C O3C -179.7(10) . . . . ? C28C S2C C27C S1C -0.9(12) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.426 _refine_diff_density_min -0.280 _refine_diff_density_rms 0.072