data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H20 O2 S' _chemical_formula_weight 360.45 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' '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 P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.150(7) _cell_length_b 11.305(8) _cell_length_c 31.20(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3933(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 188 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.1 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 0.178 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'none' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KAPPA CCD' _diffrn_measurement_method 'collect' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3494 _diffrn_reflns_av_R_equivalents 0.106 _diffrn_reflns_av_sigmaI/netI 0.1724 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 25.06 _reflns_number_total 3494 _reflns_number_gt 1654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'collect, Nonius 1999' _computing_cell_refinement 'HKL2000 v095.373' _computing_data_reduction 'HKL2000 v095.373' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'XCIF (Sheldrick and Bruker 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^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.2(2) _chemical_absolute_configuration syn _refine_ls_number_reflns 3494 _refine_ls_number_parameters 471 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1914 _refine_ls_R_factor_gt 0.0709 _refine_ls_wR_factor_ref 0.2301 _refine_ls_wR_factor_gt 0.1861 _refine_ls_goodness_of_fit_ref 0.847 _refine_ls_restrained_S_all 0.847 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.5537(3) 0.5076(3) 0.22353(9) 0.0639(9) Uani 1 1 d . . . O1 O 0.4953(7) 0.6066(7) 0.1986(2) 0.067(2) Uani 1 1 d . . . O2 O 0.6018(7) 0.3277(7) 0.2907(3) 0.072(2) Uani 1 1 d . . . H2 H 0.5607 0.2677 0.2894 0.108 Uiso 1 1 calc R . . C1 C 1.0094(12) 0.3963(13) 0.1262(4) 0.100(5) Uani 1 1 d . . . H1A H 1.0195 0.4522 0.1034 0.151 Uiso 1 1 calc R . . H1B H 1.0044 0.3179 0.1146 0.151 Uiso 1 1 calc R . . H1C H 1.0766 0.4012 0.1454 0.151 Uiso 1 1 calc R . . C2 C 0.8953(11) 0.4243(13) 0.1505(4) 0.075(4) Uani 1 1 d . . . C3 C 0.8624(14) 0.3577(12) 0.1852(4) 0.088(4) Uani 1 1 d . . . H3 H 0.9096 0.2941 0.1938 0.106 Uiso 1 1 calc R . . C4 C 0.7589(12) 0.3852(12) 0.2075(4) 0.074(4) Uani 1 1 d . . . H4 H 0.7356 0.3388 0.2307 0.088 Uiso 1 1 calc R . . C5 C 0.6898(9) 0.4815(9) 0.1955(3) 0.055(3) Uani 1 1 d . . . C6 C 0.7220(11) 0.5498(11) 0.1610(4) 0.070(3) Uani 1 1 d . . . H6 H 0.6746 0.6136 0.1528 0.085 Uiso 1 1 calc R . . C7 C 0.8251(12) 0.5232(11) 0.1384(3) 0.071(3) Uani 1 1 d . . . H7 H 0.8484 0.5702 0.1154 0.086 Uiso 1 1 calc R . . C8 C 0.6171(10) 0.5791(10) 0.2701(4) 0.058(3) Uani 1 1 d . . . C9 C 0.6089(9) 0.5286(10) 0.3110(4) 0.056(3) Uani 1 1 d . . . C10 C 0.6565(12) 0.5927(12) 0.3448(4) 0.079(4) Uani 1 1 d . . . H10 H 0.6554 0.5608 0.3723 0.095 Uiso 1 1 calc R . . C11 C 0.7056(12) 0.7037(13) 0.3382(4) 0.090(4) Uani 1 1 d . . . H11 H 0.7346 0.7464 0.3614 0.108 Uiso 1 1 calc R . . C12 C 0.7120(12) 0.7514(11) 0.2980(4) 0.081(4) Uani 1 1 d . . . H12 H 0.7465 0.8254 0.2939 0.097 Uiso 1 1 calc R . . C13 C 0.6671(11) 0.6893(11) 0.2638(4) 0.073(3) Uani 1 1 d . . . H13 H 0.6703 0.7215 0.2364 0.088 Uiso 1 1 calc R . . C14 C 0.5468(11) 0.4095(10) 0.3183(3) 0.058(3) Uani 1 1 d . . . C15 C 0.5464(12) 0.3680(11) 0.3637(3) 0.078(4) Uani 1 1 d . . . H15A H 0.6272 0.3530 0.3728 0.116 Uiso 1 1 calc R . . H15B H 0.5004 0.2964 0.3659 0.116 Uiso 1 1 calc R . . H15C H 0.5113 0.4277 0.3817 0.116 Uiso 1 1 calc R . . C16 C 0.4169(15) 0.4318(10) 0.3053(4) 0.068(4) Uani 1 1 d . . . C17 C 0.3159(14) 0.4580(12) 0.2948(4) 0.075(4) Uani 1 1 d . . . C18 C 0.2015(10) 0.4919(12) 0.2826(4) 0.066(3) Uani 1 1 d . . . C19 C 0.1867(13) 0.5730(14) 0.2494(5) 0.091(4) Uani 1 1 d . . . H19 H 0.2539 0.6033 0.2355 0.109 Uiso 1 1 calc R . . C20 C 0.0771(16) 0.6081(15) 0.2369(5) 0.106(5) Uani 1 1 d . . . H20 H 0.0694 0.6601 0.2140 0.127 Uiso 1 1 calc R . . C21 C -0.0213(16) 0.569(2) 0.2571(6) 0.117(7) Uani 1 1 d . . . H21 H -0.0966 0.5974 0.2493 0.140 Uiso 1 1 calc R . . C22 C -0.0102(16) 0.488(2) 0.2893(7) 0.142(7) Uani 1 1 d . . . H22 H -0.0780 0.4573 0.3026 0.170 Uiso 1 1 calc R . . C23 C 0.1018(13) 0.4518(16) 0.3016(5) 0.106(5) Uani 1 1 d . . . H23 H 0.1088 0.3977 0.3239 0.127 Uiso 1 1 calc R . . S2 S 0.7237(3) 0.8040(3) 0.02274(10) 0.0650(9) Uani 1 1 d . . . O3 O 0.8230(7) 0.7517(7) 0.0495(2) 0.082(2) Uani 1 1 d . . . O4 O 0.5453(7) 0.8392(7) -0.0465(3) 0.077(2) Uani 1 1 d . . . H4A H 0.4795 0.8081 -0.0498 0.116 Uiso 1 1 calc R . . C24 C 0.5933(14) 1.2627(12) 0.1150(4) 0.107(5) Uani 1 1 d . . . H24A H 0.5211 1.2927 0.1022 0.161 Uiso 1 1 calc R . . H24B H 0.6556 1.3210 0.1127 0.161 Uiso 1 1 calc R . . H24C H 0.5790 1.2454 0.1447 0.161 Uiso 1 1 calc R . . C25 C 0.6316(11) 1.1503(11) 0.0919(4) 0.071(4) Uani 1 1 d . . . C26 C 0.7287(13) 1.0860(11) 0.1035(4) 0.079(4) Uani 1 1 d . . . H26 H 0.7760 1.1121 0.1262 0.095 Uiso 1 1 calc R . . C27 C 0.7598(10) 0.9802(11) 0.0821(4) 0.069(3) Uani 1 1 d . . . H27 H 0.8272 0.9374 0.0904 0.083 Uiso 1 1 calc R . . C28 C 0.6887(11) 0.9409(10) 0.0487(4) 0.064(3) Uani 1 1 d . . . C29 C 0.5859(10) 1.0031(12) 0.0366(4) 0.069(3) Uani 1 1 d . . . H29 H 0.5362 0.9760 0.0148 0.082 Uiso 1 1 calc R . . C30 C 0.5607(11) 1.1076(11) 0.0587(4) 0.073(3) Uani 1 1 d . . . H30 H 0.4931 1.1507 0.0509 0.088 Uiso 1 1 calc R . . C31 C 0.7944(10) 0.8636(9) -0.0243(4) 0.058(3) Uani 1 1 d . . . C32 C 0.9047(12) 0.9190(11) -0.0187(4) 0.073(4) Uani 1 1 d . . . H32 H 0.9373 0.9249 0.0087 0.087 Uiso 1 1 calc R . . C33 C 0.9675(11) 0.9658(12) -0.0536(4) 0.083(4) Uani 1 1 d . . . H33 H 1.0408 1.0034 -0.0497 0.100 Uiso 1 1 calc R . . C34 C 0.9185(13) 0.9552(12) -0.0935(4) 0.083(4) Uani 1 1 d . . . H34 H 0.9580 0.9893 -0.1167 0.099 Uiso 1 1 calc R . . C35 C 0.8130(12) 0.8957(10) -0.1006(4) 0.071(3) Uani 1 1 d . . . H35 H 0.7844 0.8871 -0.1284 0.085 Uiso 1 1 calc R . . C36 C 0.7489(9) 0.8485(10) -0.0667(3) 0.056(3) Uani 1 1 d . . . C37 C 0.6324(11) 0.7788(11) -0.0720(4) 0.069(3) Uani 1 1 d . . . C38 C 0.5913(12) 0.7716(13) -0.1191(3) 0.092(4) Uani 1 1 d . . . H38A H 0.5767 0.8498 -0.1298 0.138 Uiso 1 1 calc R . . H38B H 0.5189 0.7259 -0.1209 0.138 Uiso 1 1 calc R . . H38C H 0.6527 0.7344 -0.1360 0.138 Uiso 1 1 calc R . . C39 C 0.6531(12) 0.6592(12) -0.0571(4) 0.075(4) Uani 1 1 d . . . C40 C 0.6797(12) 0.5614(13) -0.0459(4) 0.074(4) Uani 1 1 d . . . C41 C 0.7139(12) 0.4449(11) -0.0294(4) 0.070(3) Uani 1 1 d . . . C42 C 0.6818(14) 0.3423(12) -0.0508(4) 0.091(4) Uani 1 1 d . . . H42 H 0.6319 0.3454 -0.0746 0.109 Uiso 1 1 calc R . . C43 C 0.7254(16) 0.2348(12) -0.0361(5) 0.101(5) Uani 1 1 d . . . H43 H 0.7074 0.1665 -0.0514 0.121 Uiso 1 1 calc R . . C44 C 0.7941(17) 0.2255(13) 0.0002(6) 0.102(5) Uani 1 1 d . . . H44 H 0.8212 0.1524 0.0099 0.122 Uiso 1 1 calc R . . C45 C 0.8218(14) 0.3301(15) 0.0221(5) 0.100(4) Uani 1 1 d . . . H45 H 0.8676 0.3269 0.0470 0.119 Uiso 1 1 calc R . . C46 C 0.7819(14) 0.4371(13) 0.0072(5) 0.092(4) Uani 1 1 d . . . H46 H 0.8013 0.5057 0.0221 0.111 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 S1 0.0583(18) 0.0714(19) 0.0619(18) -0.0047(16) -0.0048(15) 0.0030(18) O1 0.063(5) 0.078(5) 0.061(5) 0.001(4) -0.009(4) 0.023(4) O2 0.065(5) 0.065(5) 0.085(5) -0.002(5) 0.024(5) 0.000(4) C1 0.076(10) 0.102(11) 0.123(12) 0.002(9) 0.015(9) 0.012(9) C2 0.056(8) 0.090(10) 0.077(9) -0.015(8) 0.006(7) -0.007(8) C3 0.101(12) 0.088(10) 0.075(9) 0.019(8) -0.008(9) 0.021(9) C4 0.069(9) 0.095(9) 0.057(8) -0.008(7) 0.014(7) 0.016(8) C5 0.047(7) 0.054(6) 0.063(7) -0.005(6) 0.000(5) 0.014(6) C6 0.068(8) 0.083(8) 0.061(7) 0.008(7) 0.000(7) 0.002(7) C7 0.075(9) 0.080(9) 0.059(7) 0.016(7) 0.008(7) -0.016(8) C8 0.059(8) 0.045(7) 0.072(8) 0.002(6) -0.009(6) 0.013(6) C9 0.049(7) 0.065(7) 0.055(8) 0.002(7) 0.001(6) -0.004(6) C10 0.085(9) 0.096(10) 0.057(8) 0.011(8) 0.003(7) -0.015(9) C11 0.098(10) 0.111(11) 0.061(8) -0.002(8) -0.002(8) -0.028(10) C12 0.083(9) 0.074(8) 0.086(10) -0.008(8) -0.008(8) -0.015(8) C13 0.080(9) 0.077(9) 0.063(8) 0.007(7) -0.009(7) -0.010(8) C14 0.053(8) 0.067(7) 0.056(7) -0.006(6) 0.004(6) 0.010(7) C15 0.084(9) 0.083(8) 0.066(8) 0.011(7) 0.009(7) 0.000(8) C16 0.093(11) 0.054(7) 0.058(8) -0.009(6) 0.010(8) -0.016(8) C17 0.075(10) 0.081(9) 0.068(8) -0.010(7) 0.014(8) -0.007(8) C18 0.043(8) 0.079(8) 0.076(8) -0.011(7) -0.008(6) -0.002(7) C19 0.061(10) 0.116(12) 0.096(11) -0.018(10) -0.004(8) 0.003(9) C20 0.078(12) 0.136(14) 0.104(12) -0.025(10) -0.022(11) 0.023(12) C21 0.048(11) 0.179(19) 0.123(15) -0.042(14) -0.026(11) 0.020(12) C22 0.067(13) 0.21(2) 0.147(17) -0.018(17) 0.003(12) -0.041(14) C23 0.049(9) 0.146(14) 0.122(12) 0.016(11) 0.003(9) -0.027(9) S2 0.0580(19) 0.0704(19) 0.0666(19) 0.0006(16) 0.0048(17) 0.0047(17) O3 0.075(6) 0.092(6) 0.079(5) 0.008(5) 0.000(5) 0.024(5) O4 0.054(5) 0.082(6) 0.095(6) -0.020(5) 0.000(5) 0.008(5) C24 0.100(11) 0.086(10) 0.136(13) -0.035(9) 0.017(10) 0.000(9) C25 0.054(8) 0.082(9) 0.078(9) 0.012(7) -0.006(7) 0.000(7) C26 0.105(11) 0.082(9) 0.051(7) -0.006(7) 0.002(8) -0.004(9) C27 0.057(7) 0.084(9) 0.066(8) 0.006(7) -0.007(6) -0.002(7) C28 0.072(9) 0.057(6) 0.063(8) 0.008(6) 0.007(7) -0.001(7) C29 0.056(8) 0.078(8) 0.072(8) 0.000(7) -0.009(6) -0.002(8) C30 0.041(7) 0.086(9) 0.093(9) 0.000(8) -0.009(7) 0.006(7) C31 0.047(7) 0.063(7) 0.064(8) -0.006(6) 0.010(6) -0.007(6) C32 0.065(8) 0.101(10) 0.052(7) -0.004(7) 0.010(7) 0.000(8) C33 0.054(8) 0.116(11) 0.081(9) -0.009(8) 0.010(7) -0.015(8) C34 0.078(10) 0.098(10) 0.071(9) 0.001(8) 0.011(8) -0.008(9) C35 0.078(9) 0.076(8) 0.058(8) -0.016(7) 0.010(7) -0.013(8) C36 0.047(7) 0.070(7) 0.052(7) -0.016(6) 0.006(6) 0.005(6) C37 0.060(8) 0.068(8) 0.079(9) -0.006(7) -0.002(7) 0.007(7) C38 0.082(9) 0.122(11) 0.072(9) -0.011(8) -0.021(7) -0.022(9) C39 0.071(9) 0.063(9) 0.091(10) -0.010(8) -0.001(7) -0.014(8) C40 0.077(10) 0.076(9) 0.068(8) -0.014(8) 0.022(7) -0.012(8) C41 0.065(8) 0.074(9) 0.071(9) -0.008(7) 0.024(7) -0.006(7) C42 0.120(13) 0.073(9) 0.080(9) -0.013(8) -0.004(9) -0.014(9) C43 0.156(15) 0.062(9) 0.085(11) 0.005(8) 0.011(11) -0.018(9) C44 0.143(15) 0.075(11) 0.088(11) 0.016(9) 0.026(11) 0.008(11) C45 0.104(12) 0.103(12) 0.092(10) 0.012(10) 0.001(10) 0.007(10) C46 0.093(11) 0.083(10) 0.101(11) -0.002(9) -0.001(9) -0.007(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O1 1.511(8) . ? S1 C5 1.776(11) . ? S1 C8 1.805(12) . ? O2 C14 1.404(12) . ? C1 C2 1.514(16) . ? C2 C3 1.369(17) . ? C2 C7 1.416(17) . ? C3 C4 1.383(17) . ? C4 C5 1.385(16) . ? C5 C6 1.373(15) . ? C6 C7 1.381(16) . ? C8 C13 1.379(16) . ? C8 C9 1.401(15) . ? C9 C10 1.387(15) . ? C9 C14 1.531(16) . ? C10 C11 1.384(17) . ? C11 C12 1.366(17) . ? C12 C13 1.373(16) . ? C14 C16 1.525(19) . ? C14 C15 1.494(14) . ? C16 C17 1.209(18) . ? C17 C18 1.386(19) . ? C18 C23 1.339(17) . ? C18 C19 1.395(18) . ? C19 C20 1.34(2) . ? C20 C21 1.34(2) . ? C21 C22 1.37(3) . ? C22 C23 1.37(2) . ? S2 O3 1.507(8) . ? S2 C28 1.790(12) . ? S2 C31 1.797(11) . ? O4 C37 1.430(13) . ? C24 C25 1.523(17) . ? C25 C26 1.353(17) . ? C25 C30 1.388(16) . ? C26 C27 1.414(16) . ? C27 C28 1.383(15) . ? C28 C29 1.396(16) . ? C29 C30 1.396(16) . ? C31 C32 1.391(16) . ? C31 C36 1.429(15) . ? C32 C33 1.398(15) . ? C33 C34 1.366(16) . ? C34 C35 1.373(16) . ? C35 C36 1.382(15) . ? C36 C37 1.527(16) . ? C37 C39 1.448(18) . ? C37 C38 1.542(15) . ? C39 C40 1.196(18) . ? C40 C41 1.465(19) . ? C41 C46 1.373(18) . ? C41 C42 1.386(16) . ? C42 C43 1.387(19) . ? C43 C44 1.37(2) . ? C44 C45 1.40(2) . ? C45 C46 1.370(19) . ? 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 O1 S1 C5 103.7(5) . . ? O1 S1 C8 104.6(5) . . ? C5 S1 C8 97.8(5) . . ? C3 C2 C7 119.8(12) . . ? C3 C2 C1 120.4(14) . . ? C7 C2 C1 119.8(13) . . ? C2 C3 C4 119.8(12) . . ? C5 C4 C3 120.4(12) . . ? C4 C5 C6 120.5(10) . . ? C4 C5 S1 118.2(9) . . ? C6 C5 S1 121.1(9) . . ? C7 C6 C5 119.7(11) . . ? C6 C7 C2 119.8(11) . . ? C13 C8 C9 121.6(11) . . ? C13 C8 S1 116.7(9) . . ? C9 C8 S1 121.6(9) . . ? C10 C9 C8 117.1(10) . . ? C10 C9 C14 121.2(10) . . ? C8 C9 C14 121.6(10) . . ? C9 C10 C11 120.7(11) . . ? C12 C11 C10 121.1(12) . . ? C11 C12 C13 119.5(12) . . ? C8 C13 C12 119.9(11) . . ? O2 C14 C16 111.1(9) . . ? O2 C14 C9 106.8(9) . . ? C16 C14 C9 104.2(9) . . ? O2 C14 C15 112.1(9) . . ? C16 C14 C15 107.6(10) . . ? C9 C14 C15 114.9(10) . . ? C17 C16 C14 175.3(13) . . ? C16 C17 C18 178.1(15) . . ? C23 C18 C19 117.0(13) . . ? C23 C18 C17 123.3(13) . . ? C19 C18 C17 119.7(12) . . ? C18 C19 C20 121.1(15) . . ? C21 C20 C19 120.9(17) . . ? C20 C21 C22 119.4(17) . . ? C21 C22 C23 119.3(18) . . ? C18 C23 C22 122.2(17) . . ? O3 S2 C28 104.4(5) . . ? O3 S2 C31 106.1(5) . . ? C28 S2 C31 98.1(5) . . ? C26 C25 C30 118.0(12) . . ? C26 C25 C24 123.0(12) . . ? C30 C25 C24 118.9(12) . . ? C25 C26 C27 121.6(12) . . ? C28 C27 C26 119.2(11) . . ? C27 C28 C29 120.8(11) . . ? C27 C28 S2 119.6(10) . . ? C29 C28 S2 119.5(10) . . ? C30 C29 C28 117.3(11) . . ? C25 C30 C29 123.2(11) . . ? C32 C31 C36 119.0(10) . . ? C32 C31 S2 117.0(9) . . ? C36 C31 S2 123.8(9) . . ? C31 C32 C33 121.0(11) . . ? C34 C33 C32 118.5(12) . . ? C35 C34 C33 122.1(13) . . ? C34 C35 C36 120.7(12) . . ? C35 C36 C31 118.5(10) . . ? C35 C36 C37 123.8(10) . . ? C31 C36 C37 117.6(10) . . ? C39 C37 O4 112.0(11) . . ? C39 C37 C36 108.2(10) . . ? O4 C37 C36 105.8(9) . . ? C39 C37 C38 107.6(11) . . ? O4 C37 C38 110.7(10) . . ? C36 C37 C38 112.5(10) . . ? C40 C39 C37 174.6(15) . . ? C39 C40 C41 176.3(14) . . ? C46 C41 C42 119.3(13) . . ? C46 C41 C40 119.6(12) . . ? C42 C41 C40 121.1(13) . . ? C41 C42 C43 118.9(14) . . ? C44 C43 C42 122.4(14) . . ? C43 C44 C45 117.5(13) . . ? C44 C45 C46 120.5(14) . . ? C41 C46 C45 121.2(14) . . ? _diffrn_measured_fraction_theta_max 0.889 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.889 _refine_diff_density_max 0.183 _refine_diff_density_min -0.258 _refine_diff_density_rms 0.047