data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C24 H22 O2 S), C3 O' _chemical_formula_sum 'C51 H44 O5 S2' _chemical_formula_weight 801.04 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 20.063(11) _cell_length_b 10.210(6) _cell_length_c 21.815(16) _cell_angle_alpha 90.00 _cell_angle_beta 89.42(2) _cell_angle_gamma 90.00 _cell_volume 4468(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 199 _cell_measurement_theta_min 0.01 _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 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.191 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1688 _exptl_absorpt_coefficient_mu 0.165 _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 'KAPPACCD' _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 3808 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1511 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 24.70 _reflns_number_total 3808 _reflns_number_gt 1935 _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. There is an disordered solvent molecule of ethyl acetate partially visible In the electron density. ; _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^)+(0.1766P)^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 0.1(2) _chemical_absolute_configuration unk _refine_ls_number_reflns 3808 _refine_ls_number_parameters 513 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1183 _refine_ls_R_factor_gt 0.0997 _refine_ls_wR_factor_ref 0.1942 _refine_ls_wR_factor_gt 0.2440 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.002 _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 S01 S 0.29077(15) 0.1761(3) 0.25621(13) 0.0746(10) Uani 1 1 d . . . O1 O 0.3535(4) 0.1720(10) 0.2943(4) 0.091(3) Uani 1 1 d . . . O2 O 0.1874(4) 0.1880(9) 0.1780(4) 0.081(2) Uani 1 1 d . . . H2 H 0.2238 0.1944 0.1946 0.122 Uiso 1 1 calc R . . C1 C 0.0703(9) 0.087(3) 0.4465(8) 0.156(9) Uani 1 1 d . . . H1A H 0.0733 -0.0024 0.4603 0.234 Uiso 1 1 calc R . . H1B H 0.0273 0.1014 0.4289 0.234 Uiso 1 1 calc R . . H1C H 0.0764 0.1447 0.4806 0.234 Uiso 1 1 calc R . . C2 C 0.1240(8) 0.112(3) 0.3985(6) 0.112(6) Uani 1 1 d . . . C3 C 0.1350(8) 0.2292(18) 0.3694(7) 0.101(5) Uani 1 1 d . . . H3 H 0.1082 0.3006 0.3792 0.121 Uiso 1 1 calc R . . C4 C 0.1850(7) 0.2441(15) 0.3257(6) 0.088(4) Uani 1 1 d . . . H4 H 0.1911 0.3252 0.3071 0.106 Uiso 1 1 calc R . . C5 C 0.2249(6) 0.1444(12) 0.3096(5) 0.067(3) Uani 1 1 d . . . C6 C 0.2197(8) 0.0251(16) 0.3380(6) 0.094(4) Uani 1 1 d . . . H6 H 0.2500 -0.0417 0.3299 0.113 Uiso 1 1 calc R . . C7 C 0.1652(9) 0.0070(19) 0.3811(6) 0.111(6) Uani 1 1 d . . . H7 H 0.1572 -0.0756 0.3975 0.133 Uiso 1 1 calc R . . C8 C 0.2923(6) 0.0194(12) 0.2143(5) 0.067(3) Uani 1 1 d . . . C9 C 0.3483(6) -0.0511(14) 0.2226(6) 0.083(4) Uani 1 1 d . . . H9 H 0.3812 -0.0201 0.2486 0.099 Uiso 1 1 calc R . . C10 C 0.3570(7) -0.1667(16) 0.1933(6) 0.086(4) Uani 1 1 d . . . H10 H 0.3940 -0.2177 0.2025 0.103 Uiso 1 1 calc R . . C11 C 0.3134(7) -0.2101(14) 0.1513(7) 0.088(4) Uani 1 1 d . . . H11 H 0.3219 -0.2868 0.1297 0.105 Uiso 1 1 calc R . . C12 C 0.2546(7) -0.1375(14) 0.1405(6) 0.087(4) Uani 1 1 d . . . H12 H 0.2234 -0.1679 0.1127 0.104 Uiso 1 1 calc R . . C13 C 0.2436(6) -0.0181(11) 0.1723(6) 0.069(3) Uani 1 1 d . . . C14 C 0.1778(7) 0.0557(13) 0.1580(6) 0.080(4) Uani 1 1 d . . . C15 C 0.1204(6) -0.0087(14) 0.1967(6) 0.084(4) Uani 1 1 d . . . H15A H 0.1310 -0.0038 0.2394 0.126 Uiso 1 1 calc R . . H15B H 0.1157 -0.0988 0.1849 0.126 Uiso 1 1 calc R . . H15C H 0.0794 0.0370 0.1894 0.126 Uiso 1 1 calc R . . C16 C 0.1634(6) 0.0497(12) 0.0933(6) 0.073(3) Uani 1 1 d . . . C17 C 0.1498(6) 0.0383(14) 0.0383(7) 0.081(4) Uani 1 1 d . . . C18 C 0.1351(7) 0.0237(13) -0.0236(5) 0.075(4) Uani 1 1 d . . . C19 C 0.1773(7) -0.0541(16) -0.0605(6) 0.087(4) Uani 1 1 d . . . C20 C 0.1578(10) -0.0771(17) -0.1220(9) 0.117(6) Uani 1 1 d . . . H20 H 0.1845 -0.1312 -0.1462 0.140 Uiso 1 1 calc R . . C21 C 0.1033(12) -0.025(3) -0.1468(9) 0.135(7) Uani 1 1 d . . . H21 H 0.0934 -0.0392 -0.1878 0.162 Uiso 1 1 calc R . . C22 C 0.0623(10) 0.049(3) -0.1101(9) 0.141(8) Uani 1 1 d . . . H22 H 0.0234 0.0827 -0.1267 0.169 Uiso 1 1 calc R . . C23 C 0.0771(8) 0.077(2) -0.0464(7) 0.112(5) Uani 1 1 d . . . H23 H 0.0490 0.1281 -0.0222 0.135 Uiso 1 1 calc R . . C24 C 0.2383(9) -0.116(2) -0.0364(8) 0.128(6) Uani 1 1 d . . . H24A H 0.2594 -0.1670 -0.0682 0.193 Uiso 1 1 calc R . . H24B H 0.2267 -0.1724 -0.0026 0.193 Uiso 1 1 calc R . . H24C H 0.2685 -0.0496 -0.0227 0.193 Uiso 1 1 calc R . . S02 S 0.04637(15) 0.4441(3) 0.18832(15) 0.0753(10) Uani 1 1 d . . . O3 O 0.0661(4) 0.3005(8) 0.1896(4) 0.084(3) Uani 1 1 d . . . O4 O -0.0106(4) 0.6780(9) 0.2548(4) 0.083(2) Uani 1 1 d . . . H4A H -0.0509 0.6703 0.2600 0.124 Uiso 1 1 calc R . . C25 C 0.1101(8) 0.6125(19) -0.0716(7) 0.116(5) Uani 1 1 d . . . H25A H 0.1113 0.7062 -0.0750 0.174 Uiso 1 1 calc R . . H25B H 0.0774 0.5781 -0.0991 0.174 Uiso 1 1 calc R . . H25C H 0.1531 0.5773 -0.0820 0.174 Uiso 1 1 calc R . . C26 C 0.0925(7) 0.5757(18) -0.0083(7) 0.091(4) Uani 1 1 d . . . C27 C 0.0826(8) 0.6654(19) 0.0372(7) 0.101(4) Uani 1 1 d . . . H27 H 0.0859 0.7540 0.0277 0.121 Uiso 1 1 calc R . . C28 C 0.0681(7) 0.6302(15) 0.0961(7) 0.091(4) Uani 1 1 d . . . H28 H 0.0589 0.6946 0.1252 0.109 Uiso 1 1 calc R . . C29 C 0.0668(7) 0.4979(16) 0.1133(7) 0.089(4) Uani 1 1 d . . . C30 C 0.0772(7) 0.4049(16) 0.0684(6) 0.092(4) Uani 1 1 d . . . H30 H 0.0761 0.3158 0.0773 0.111 Uiso 1 1 calc R . . C31 C 0.0899(7) 0.451(2) 0.0079(6) 0.105(5) Uani 1 1 d . . . H31 H 0.0969 0.3890 -0.0227 0.126 Uiso 1 1 calc R . . C32 C 0.1114(6) 0.5316(13) 0.2302(6) 0.076(3) Uani 1 1 d . . . C33 C 0.1772(7) 0.5177(14) 0.2088(7) 0.084(4) Uani 1 1 d . . . H33 H 0.1857 0.4733 0.1724 0.101 Uiso 1 1 calc R . . C34 C 0.2272(8) 0.5681(16) 0.2405(9) 0.099(5) Uani 1 1 d . . . H34 H 0.2711 0.5536 0.2280 0.119 Uiso 1 1 calc R . . C35 C 0.2141(9) 0.6405(17) 0.2910(9) 0.107(5) Uani 1 1 d . . . H35 H 0.2490 0.6811 0.3114 0.129 Uiso 1 1 calc R . . C36 C 0.1490(7) 0.6556(16) 0.3132(7) 0.094(4) Uani 1 1 d . . . H36 H 0.1412 0.7029 0.3490 0.113 Uiso 1 1 calc R . . C37 C 0.0980(6) 0.6022(13) 0.2832(6) 0.076(4) Uani 1 1 d . . . C38 C 0.0235(6) 0.6204(13) 0.3052(7) 0.078(4) Uani 1 1 d . . . C39 C 0.0171(8) 0.6990(17) 0.3618(8) 0.117(5) Uani 1 1 d . . . H39A H 0.0338 0.7857 0.3544 0.176 Uiso 1 1 calc R . . H39B H 0.0422 0.6586 0.3939 0.176 Uiso 1 1 calc R . . H39C H -0.0290 0.7037 0.3739 0.176 Uiso 1 1 calc R . . C40 C -0.0035(6) 0.4853(16) 0.3175(7) 0.078(4) Uani 1 1 d . . . C41 C -0.0240(7) 0.3771(18) 0.3287(6) 0.081(4) Uani 1 1 d . . . C42 C -0.0505(7) 0.2473(14) 0.3362(6) 0.075(4) Uani 1 1 d . . . C43 C -0.0238(8) 0.1478(16) 0.3018(7) 0.094(4) Uani 1 1 d . . . H43 H 0.0125 0.1645 0.2761 0.113 Uiso 1 1 calc R . . C44 C -0.0504(11) 0.0213(19) 0.3049(8) 0.120(6) Uani 1 1 d . . . H44 H -0.0338 -0.0457 0.2802 0.144 Uiso 1 1 calc R . . C45 C -0.1007(11) 0.000(2) 0.3445(9) 0.112(6) Uani 1 1 d . . . H45 H -0.1181 -0.0842 0.3477 0.134 Uiso 1 1 calc R . . C46 C -0.1275(9) 0.097(2) 0.3806(10) 0.119(6) Uani 1 1 d . . . H46 H -0.1620 0.0786 0.4080 0.143 Uiso 1 1 calc R . . C47 C -0.1024(8) 0.2241(15) 0.3756(7) 0.086(4) Uani 1 1 d . . . C48 C -0.1359(5) 0.3284(12) 0.4121(4) 0.149(7) Uani 1 1 d . . . H48A H -0.1709 0.2904 0.4365 0.223 Uiso 1 1 calc R . . H48B H -0.1544 0.3924 0.3849 0.223 Uiso 1 1 calc R . . H48C H -0.1041 0.3697 0.4383 0.223 Uiso 1 1 calc R . . O5 O 0.2166(5) 0.6043(12) 0.4942(4) 0.305(16) Uani 1 1 d R . . C50 C 0.2142(5) 0.8180(12) 0.5340(4) 0.137(7) Uani 1 1 d R . . C51 C 0.1118(5) 0.7437(12) 0.5141(4) 0.25(2) Uani 1 1 d R . . C49 C 0.1808(5) 0.6736(12) 0.5426(4) 0.239(16) Uani 1 1 d 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 S01 0.064(2) 0.093(2) 0.0666(18) -0.0091(18) 0.0034(15) 0.0022(17) O1 0.065(5) 0.118(7) 0.090(5) -0.025(6) -0.007(4) -0.010(5) O2 0.068(6) 0.100(7) 0.077(5) -0.015(5) -0.009(4) 0.007(5) C1 0.101(12) 0.27(3) 0.099(11) -0.004(13) 0.060(10) 0.001(15) C2 0.089(11) 0.20(2) 0.047(8) -0.017(11) -0.015(8) 0.033(13) C3 0.109(12) 0.130(13) 0.065(9) 0.025(9) 0.011(9) 0.049(10) C4 0.089(10) 0.097(10) 0.078(9) 0.016(8) 0.006(8) 0.023(9) C5 0.077(8) 0.063(8) 0.060(7) 0.000(6) 0.012(6) 0.003(7) C6 0.100(11) 0.115(13) 0.067(8) -0.017(8) 0.012(8) 0.010(9) C7 0.125(14) 0.138(15) 0.068(9) 0.007(9) 0.007(10) -0.042(12) C8 0.066(8) 0.074(8) 0.063(7) -0.009(6) -0.003(6) 0.019(7) C9 0.071(9) 0.083(9) 0.095(9) -0.039(8) -0.013(7) 0.013(8) C10 0.064(9) 0.114(12) 0.080(9) 0.009(9) -0.004(8) 0.012(8) C11 0.079(10) 0.089(9) 0.094(10) -0.023(8) 0.009(9) 0.039(8) C12 0.083(10) 0.090(10) 0.088(9) -0.025(8) 0.004(7) 0.001(8) C13 0.073(8) 0.056(7) 0.077(8) -0.017(6) 0.007(7) 0.012(6) C14 0.086(10) 0.075(9) 0.078(9) -0.013(7) 0.010(7) 0.017(7) C15 0.060(8) 0.105(10) 0.087(9) -0.008(7) 0.010(7) -0.003(7) C16 0.063(8) 0.079(8) 0.075(9) 0.001(7) 0.005(7) 0.011(6) C17 0.057(8) 0.109(10) 0.078(10) -0.010(8) 0.003(7) -0.004(7) C18 0.064(8) 0.114(11) 0.047(7) 0.002(7) -0.012(6) -0.016(8) C19 0.089(10) 0.115(10) 0.058(8) -0.001(8) -0.002(7) -0.013(9) C20 0.116(14) 0.104(12) 0.130(16) -0.002(10) 0.016(12) -0.043(11) C21 0.109(15) 0.20(2) 0.098(13) 0.003(14) -0.007(13) -0.026(15) C22 0.094(13) 0.22(2) 0.107(14) 0.049(15) -0.038(12) -0.057(15) C23 0.084(11) 0.181(16) 0.071(10) -0.001(10) -0.017(8) -0.004(11) C24 0.107(13) 0.174(17) 0.105(11) 0.008(12) 0.004(10) 0.015(12) S02 0.0588(19) 0.087(2) 0.080(2) -0.0011(17) 0.0032(15) 0.0036(17) O3 0.087(6) 0.080(6) 0.086(6) -0.002(5) 0.011(5) 0.011(5) O4 0.067(5) 0.085(6) 0.096(6) 0.013(6) -0.008(5) 0.006(5) C25 0.119(13) 0.136(14) 0.093(11) 0.011(10) 0.011(10) -0.018(11) C26 0.075(10) 0.110(12) 0.090(11) 0.037(10) 0.003(8) 0.004(8) C27 0.112(12) 0.111(11) 0.079(10) 0.005(10) 0.014(8) -0.023(10) C28 0.085(10) 0.090(11) 0.097(11) 0.005(8) 0.000(8) 0.004(8) C29 0.077(9) 0.103(12) 0.087(9) -0.009(9) 0.013(7) -0.004(8) C30 0.077(10) 0.117(12) 0.082(10) -0.014(9) 0.003(7) 0.000(8) C31 0.081(10) 0.174(19) 0.059(8) 0.012(10) -0.002(7) 0.008(11) C32 0.076(9) 0.080(9) 0.071(8) 0.010(7) -0.003(7) 0.008(7) C33 0.059(9) 0.104(10) 0.090(9) 0.000(7) 0.011(8) 0.000(7) C34 0.066(10) 0.106(12) 0.125(13) -0.013(11) -0.007(9) -0.018(9) C35 0.089(13) 0.103(12) 0.131(14) 0.015(11) -0.036(10) -0.037(9) C36 0.071(10) 0.106(11) 0.105(10) -0.014(9) -0.024(9) -0.008(9) C37 0.071(9) 0.075(8) 0.081(9) 0.009(7) 0.005(7) -0.008(7) C38 0.065(8) 0.072(9) 0.096(10) -0.012(7) 0.012(7) 0.012(7) C39 0.092(11) 0.110(13) 0.150(14) -0.029(12) 0.002(10) 0.003(10) C40 0.057(8) 0.075(10) 0.104(11) -0.014(8) -0.007(7) 0.017(7) C41 0.073(10) 0.103(13) 0.066(8) -0.010(9) 0.001(7) 0.027(9) C42 0.065(9) 0.080(9) 0.079(9) 0.004(8) -0.012(7) 0.001(7) C43 0.116(12) 0.081(11) 0.086(9) 0.016(9) -0.003(9) 0.001(10) C44 0.160(18) 0.113(15) 0.088(11) 0.008(10) -0.020(13) -0.014(13) C45 0.118(14) 0.124(16) 0.094(12) 0.022(12) -0.011(11) -0.030(12) C46 0.084(11) 0.149(18) 0.124(15) 0.057(14) -0.006(10) -0.002(13) C47 0.079(10) 0.092(11) 0.086(10) 0.014(8) 0.000(8) 0.001(8) C48 0.130(16) 0.146(18) 0.168(18) 0.037(15) 0.040(14) 0.006(14) O5 0.34(3) 0.32(3) 0.25(2) 0.08(2) 0.19(2) 0.09(3) C50 0.193(19) 0.162(17) 0.055(8) 0.028(9) 0.044(10) 0.063(14) C51 0.20(2) 0.50(6) 0.060(10) 0.097(19) 0.015(12) 0.15(3) C49 0.22(3) 0.21(3) 0.29(3) 0.13(3) 0.11(3) 0.08(2) _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 S01 O1 1.516(8) . ? S01 C5 1.783(12) . ? S01 C8 1.842(12) . ? O2 C14 1.432(15) . ? C1 C2 1.52(2) . ? C2 C3 1.37(3) . ? C2 C7 1.40(2) . ? C3 C4 1.38(2) . ? C4 C5 1.339(17) . ? C5 C6 1.370(19) . ? C6 C7 1.45(2) . ? C8 C9 1.349(16) . ? C8 C13 1.399(16) . ? C9 C10 1.35(2) . ? C10 C11 1.347(19) . ? C11 C12 1.415(18) . ? C12 C13 1.420(17) . ? C13 C14 1.555(17) . ? C14 C16 1.446(19) . ? C14 C15 1.565(18) . ? C16 C17 1.239(18) . ? C17 C18 1.393(19) . ? C18 C23 1.38(2) . ? C18 C19 1.408(19) . ? C19 C20 1.42(2) . ? C19 C24 1.48(2) . ? C20 C21 1.33(2) . ? C21 C22 1.37(3) . ? C22 C23 1.45(2) . ? S02 O3 1.519(9) . ? S02 C29 1.771(15) . ? S02 C32 1.833(14) . ? O4 C38 1.429(16) . ? C25 C26 1.47(2) . ? C26 C31 1.32(2) . ? C26 C27 1.36(2) . ? C27 C28 1.363(19) . ? C28 C29 1.40(2) . ? C29 C30 1.378(19) . ? C30 C31 1.42(2) . ? C32 C37 1.385(17) . ? C32 C33 1.403(18) . ? C33 C34 1.329(19) . ? C34 C35 1.35(2) . ? C35 C36 1.40(2) . ? C36 C37 1.338(17) . ? C37 C38 1.576(17) . ? C38 C39 1.48(2) . ? C38 C40 1.50(2) . ? C40 C41 1.20(2) . ? C41 C42 1.44(2) . ? C42 C47 1.364(19) . ? C42 C43 1.37(2) . ? C43 C44 1.40(2) . ? C44 C45 1.34(2) . ? C45 C46 1.37(2) . ? C46 C47 1.39(2) . ? C47 C48 1.486(18) . ? O5 C49 1.4547 . ? C50 C49 1.6295 . ? C51 C49 1.6830 . ? 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 S01 C5 104.5(5) . . ? O1 S01 C8 103.8(6) . . ? C5 S01 C8 100.1(6) . . ? C3 C2 C7 116.8(14) . . ? C3 C2 C1 125(2) . . ? C7 C2 C1 118(2) . . ? C2 C3 C4 121.8(15) . . ? C5 C4 C3 121.6(14) . . ? C4 C5 C6 121.0(12) . . ? C4 C5 S01 118.0(10) . . ? C6 C5 S01 120.6(10) . . ? C5 C6 C7 117.4(15) . . ? C2 C7 C6 121.1(17) . . ? C9 C8 C13 122.0(11) . . ? C9 C8 S01 114.0(9) . . ? C13 C8 S01 123.7(9) . . ? C8 C9 C10 120.4(12) . . ? C11 C10 C9 121.8(13) . . ? C10 C11 C12 119.3(13) . . ? C11 C12 C13 119.6(13) . . ? C8 C13 C12 116.7(11) . . ? C8 C13 C14 126.8(10) . . ? C12 C13 C14 116.5(11) . . ? O2 C14 C16 111.5(11) . . ? O2 C14 C13 106.1(10) . . ? C16 C14 C13 110.7(10) . . ? O2 C14 C15 109.5(10) . . ? C16 C14 C15 110.8(11) . . ? C13 C14 C15 108.1(10) . . ? C17 C16 C14 176.9(14) . . ? C16 C17 C18 179.1(16) . . ? C23 C18 C17 119.7(13) . . ? C23 C18 C19 121.3(12) . . ? C17 C18 C19 118.8(12) . . ? C18 C19 C20 117.7(14) . . ? C18 C19 C24 122.2(12) . . ? C20 C19 C24 120.0(16) . . ? C21 C20 C19 123.4(19) . . ? C20 C21 C22 118.2(19) . . ? C21 C22 C23 122.6(19) . . ? C18 C23 C22 116.7(18) . . ? O3 S02 C29 105.0(6) . . ? O3 S02 C32 105.9(5) . . ? C29 S02 C32 98.7(6) . . ? C31 C26 C27 116.6(15) . . ? C31 C26 C25 120.3(17) . . ? C27 C26 C25 123.0(17) . . ? C28 C27 C26 122.5(17) . . ? C27 C28 C29 120.6(15) . . ? C30 C29 C28 118.2(14) . . ? C30 C29 S02 118.4(12) . . ? C28 C29 S02 123.3(12) . . ? C29 C30 C31 117.0(16) . . ? C26 C31 C30 125.0(17) . . ? C37 C32 C33 120.3(13) . . ? C37 C32 S02 122.5(10) . . ? C33 C32 S02 117.1(11) . . ? C34 C33 C32 120.1(14) . . ? C33 C34 C35 119.6(16) . . ? C34 C35 C36 121.1(14) . . ? C37 C36 C35 120.2(15) . . ? C36 C37 C32 118.5(12) . . ? C36 C37 C38 122.1(13) . . ? C32 C37 C38 119.4(12) . . ? O4 C38 C39 112.5(11) . . ? O4 C38 C40 109.8(11) . . ? C39 C38 C40 108.7(12) . . ? O4 C38 C37 105.8(10) . . ? C39 C38 C37 113.2(12) . . ? C40 C38 C37 106.6(10) . . ? C41 C40 C38 178.1(15) . . ? C40 C41 C42 174.5(14) . . ? C47 C42 C43 120.6(14) . . ? C47 C42 C41 120.7(13) . . ? C43 C42 C41 118.7(13) . . ? C42 C43 C44 120.7(16) . . ? C45 C44 C43 117.8(19) . . ? C44 C45 C46 122.7(19) . . ? C45 C46 C47 119.3(17) . . ? C42 C47 C46 118.9(16) . . ? C42 C47 C48 123.4(14) . . ? C46 C47 C48 117.6(16) . . ? O5 C49 C50 99.0 . . ? O5 C49 C51 109.9 . . ? C50 C49 C51 84.9 . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 24.70 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 0.558 _refine_diff_density_min -0.437 _refine_diff_density_rms 0.057