data_harada100410p21 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H31 Br O8 S' _chemical_formula_weight 571.47 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' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.352(14) _cell_length_b 7.528(14) _cell_length_c 45.19(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.33(3) _cell_angle_gamma 90.00 _cell_volume 2501(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 820 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 16.56 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 1.775 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7178 _exptl_absorpt_correction_T_max 0.9165 _exptl_absorpt_process_details ; SADABS Sheldrick 1996 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_reflns_number 7244 _diffrn_reflns_av_R_equivalents 0.0748 _diffrn_reflns_av_sigmaI/netI 0.1627 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 20.21 _reflns_number_total 4640 _reflns_number_gt 3468 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1000P)^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 0.00(2) _refine_ls_number_reflns 4640 _refine_ls_number_parameters 637 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.1940 _refine_ls_wR_factor_gt 0.1656 _refine_ls_goodness_of_fit_ref 0.923 _refine_ls_restrained_S_all 0.923 _refine_ls_shift/su_max 0.007 _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 Br1 Br 0.1215(2) -0.9546(2) 0.74291(3) 0.0634(6) Uani 1 1 d . . . Br2 Br -0.3780(2) 1.0617(2) 0.75709(3) 0.0632(6) Uani 1 1 d . . . C1 C 0.769(2) -0.024(3) 0.8936(4) 0.062(5) Uani 1 1 d . . . C2 C 0.792(2) 0.1094(19) 0.8693(3) 0.050(4) Uani 1 1 d . . . H2 H 0.8870 0.0692 0.8557 0.060 Uiso 1 1 calc R . . C3 C 0.6108(18) 0.136(2) 0.8521(3) 0.041(4) Uani 1 1 d . . . H3 H 0.5211 0.1943 0.8648 0.049 Uiso 1 1 calc R . . C4 C 0.5385(17) -0.0437(17) 0.8417(3) 0.037(4) Uani 1 1 d . . . H4 H 0.6252 -0.0959 0.8278 0.045 Uiso 1 1 calc R . . C5 C 0.521(2) -0.166(2) 0.8687(4) 0.071(5) Uani 1 1 d . . . H5A H 0.4362 -0.1144 0.8827 0.085 Uiso 1 1 calc R . . H5B H 0.4734 -0.2802 0.8625 0.085 Uiso 1 1 calc R . . C6 C 0.701(2) -0.192(3) 0.8836(4) 0.072(5) Uani 1 1 d . . . H6A H 0.6878 -0.2719 0.9004 0.087 Uiso 1 1 calc R . . H6B H 0.7864 -0.2449 0.8699 0.087 Uiso 1 1 calc R . . C7 C 0.564(3) 0.416(2) 0.8273(4) 0.077(6) Uani 1 1 d . . . H7A H 0.4343 0.4052 0.8274 0.115 Uiso 1 1 calc R . . H7B H 0.6011 0.4824 0.8102 0.115 Uiso 1 1 calc R . . H7C H 0.6037 0.4772 0.8449 0.115 Uiso 1 1 calc R . . C8 C 0.3551(19) -0.022(2) 0.8263(4) 0.054(4) Uani 1 1 d . . . H8A H 0.2601 0.0009 0.8406 0.065 Uiso 1 1 calc R . . H8B H 0.3586 0.0760 0.8123 0.065 Uiso 1 1 calc R . . C9 C 0.153(2) -0.249(2) 0.8108(4) 0.048(4) Uani 1 1 d . . . C10 C 0.1463(16) -0.422(2) 0.7936(3) 0.036(4) Uani 1 1 d . . . C11 C 0.0364(19) -0.552(2) 0.8028(3) 0.040(4) Uani 1 1 d . . . H11 H -0.0344 -0.5327 0.8195 0.048 Uiso 1 1 calc R . . C12 C 0.0240(16) -0.715(2) 0.7883(3) 0.044(4) Uani 1 1 d . . . H12 H -0.0521 -0.8045 0.7950 0.052 Uiso 1 1 calc R . . C13 C 0.1302(19) -0.736(2) 0.7636(3) 0.043(4) Uani 1 1 d . . . C14 C 0.2415(17) -0.604(2) 0.7536(3) 0.044(4) Uani 1 1 d . . . H14 H 0.3110 -0.6201 0.7366 0.053 Uiso 1 1 calc R . . C15 C 0.2491(16) -0.447(2) 0.7688(3) 0.047(4) Uani 1 1 d . . . H15 H 0.3247 -0.3558 0.7623 0.056 Uiso 1 1 calc R . . C16 C 0.9944(18) 0.377(2) 0.9280(3) 0.054(4) Uani 1 1 d . . . H16A H 0.8842 0.4471 0.9293 0.065 Uiso 1 1 calc R . . H16B H 0.9686 0.2630 0.9372 0.065 Uiso 1 1 calc R . . C17 C 1.1440(19) 0.4717(19) 0.9475(3) 0.041(4) Uani 1 1 d . . . C18 C 1.075(3) 0.463(3) 0.9794(4) 0.069(6) Uani 1 1 d . . . C19 C 1.237(2) 0.493(3) 0.9980(4) 0.081(6) Uani 1 1 d . . . H19A H 1.2236 0.6007 1.0096 0.097 Uiso 1 1 calc R . . H19B H 1.2579 0.3939 1.0112 0.097 Uiso 1 1 calc R . . C20 C 1.385(2) 0.511(2) 0.9767(3) 0.057(5) Uani 1 1 d . . . H20 H 1.5074 0.4939 0.9850 0.068 Uiso 1 1 calc R . . C21 C 1.353(2) 0.691(3) 0.9609(4) 0.086(7) Uani 1 1 d . . . H21A H 1.3322 0.7847 0.9753 0.103 Uiso 1 1 calc R . . H21B H 1.4573 0.7227 0.9490 0.103 Uiso 1 1 calc R . . C22 C 1.184(3) 0.665(2) 0.9412(4) 0.072(6) Uani 1 1 d . . . H22A H 1.0843 0.7419 0.9472 0.087 Uiso 1 1 calc R . . H22B H 1.2105 0.6855 0.9205 0.087 Uiso 1 1 calc R . . C23 C 1.332(2) 0.381(2) 0.9511(3) 0.054(5) Uani 1 1 d . . . C24 C 1.4544(19) 0.394(3) 0.9231(4) 0.076(6) Uani 1 1 d . . . H24A H 1.5743 0.3514 0.9278 0.114 Uiso 1 1 calc R . . H24B H 1.4611 0.5149 0.9166 0.114 Uiso 1 1 calc R . . H24C H 1.4030 0.3220 0.9076 0.114 Uiso 1 1 calc R . . C25 C 1.324(3) 0.192(3) 0.9603(4) 0.091(7) Uani 1 1 d . . . H25A H 1.4428 0.1531 0.9664 0.136 Uiso 1 1 calc R . . H25B H 1.2828 0.1208 0.9439 0.136 Uiso 1 1 calc R . . H25C H 1.2410 0.1792 0.9765 0.136 Uiso 1 1 calc R . . C26 C 0.2671(19) 0.130(2) 0.6065(4) 0.054(4) Uani 1 1 d . . . C27 C 0.2876(19) -0.0065(18) 0.6311(3) 0.046(4) Uani 1 1 d . . . H27 H 0.3831 0.0328 0.6448 0.055 Uiso 1 1 calc R . . C28 C 0.1109(16) -0.027(2) 0.6479(3) 0.041(4) Uani 1 1 d . . . H28 H 0.0214 -0.0866 0.6352 0.049 Uiso 1 1 calc R . . C29 C 0.0365(16) 0.1515(18) 0.6573(3) 0.040(4) Uani 1 1 d . . . H29 H 0.1232 0.2033 0.6715 0.048 Uiso 1 1 calc R . . C30 C 0.0208(19) 0.278(2) 0.6312(3) 0.055(4) Uani 1 1 d . . . H30A H -0.0685 0.2326 0.6173 0.066 Uiso 1 1 calc R . . H30B H -0.0217 0.3928 0.6382 0.066 Uiso 1 1 calc R . . C31 C 0.198(2) 0.302(2) 0.6159(4) 0.057(4) Uani 1 1 d . . . H31A H 0.1816 0.3782 0.5988 0.069 Uiso 1 1 calc R . . H31B H 0.2846 0.3579 0.6292 0.069 Uiso 1 1 calc R . . C32 C 0.062(3) -0.305(3) 0.6730(4) 0.081(6) Uani 1 1 d . . . H32A H -0.0659 -0.2927 0.6690 0.121 Uiso 1 1 calc R . . H32B H 0.0790 -0.3594 0.6920 0.121 Uiso 1 1 calc R . . H32C H 0.1166 -0.3773 0.6581 0.121 Uiso 1 1 calc R . . C33 C -0.142(2) 0.123(2) 0.6736(3) 0.059(5) Uani 1 1 d . . . H33A H -0.2395 0.0962 0.6598 0.071 Uiso 1 1 calc R . . H33B H -0.1311 0.0264 0.6877 0.071 Uiso 1 1 calc R . . C34 C -0.345(2) 0.353(2) 0.6897(3) 0.046(4) Uani 1 1 d . . . C35 C -0.3536(16) 0.5209(19) 0.7067(3) 0.035(4) Uani 1 1 d . . . C36 C -0.4672(18) 0.659(2) 0.6965(3) 0.040(4) Uani 1 1 d . . . H36 H -0.5378 0.6413 0.6796 0.048 Uiso 1 1 calc R . . C37 C -0.4751(18) 0.818(2) 0.7112(3) 0.047(4) Uani 1 1 d . . . H37 H -0.5518 0.9078 0.7045 0.056 Uiso 1 1 calc R . . C38 C -0.3658(17) 0.844(2) 0.7365(3) 0.035(4) Uani 1 1 d . . . C39 C -0.2609(19) 0.714(2) 0.7466(3) 0.045(4) Uani 1 1 d . . . H39 H -0.1936 0.7314 0.7639 0.054 Uiso 1 1 calc R . . C40 C -0.2499(15) 0.554(2) 0.7317(3) 0.046(4) Uani 1 1 d . . . H40 H -0.1711 0.4666 0.7387 0.056 Uiso 1 1 calc R . . C41 C 0.4911(16) -0.271(2) 0.5717(3) 0.045(4) Uani 1 1 d . . . H41A H 0.3874 -0.3501 0.5703 0.054 Uiso 1 1 calc R . . H41B H 0.4552 -0.1595 0.5626 0.054 Uiso 1 1 calc R . . C42 C 0.6412(18) -0.349(2) 0.5533(3) 0.040(4) Uani 1 1 d . . . C43 C 0.578(2) -0.356(2) 0.5214(4) 0.066(5) Uani 1 1 d . . . C44 C 0.744(2) -0.385(3) 0.5019(3) 0.078(6) Uani 1 1 d . . . H44A H 0.7319 -0.4899 0.4896 0.094 Uiso 1 1 calc R . . H44B H 0.7689 -0.2824 0.4895 0.094 Uiso 1 1 calc R . . C45 C 0.886(2) -0.408(3) 0.5256(3) 0.066(6) Uani 1 1 d . . . H45 H 1.0108 -0.3931 0.5184 0.079 Uiso 1 1 calc R . . C46 C 0.852(3) -0.588(2) 0.5399(4) 0.074(6) Uani 1 1 d . . . H46A H 0.8282 -0.6793 0.5252 0.088 Uiso 1 1 calc R . . H46B H 0.9540 -0.6244 0.5522 0.088 Uiso 1 1 calc R . . C47 C 0.686(2) -0.549(2) 0.5582(4) 0.065(5) Uani 1 1 d . . . H47A H 0.7095 -0.5731 0.5789 0.077 Uiso 1 1 calc R . . H47B H 0.5843 -0.6229 0.5517 0.077 Uiso 1 1 calc R . . C48 C 0.8311(19) -0.271(2) 0.5495(4) 0.052(5) Uani 1 1 d . . . C49 C 0.822(3) -0.076(2) 0.5404(4) 0.087(6) Uani 1 1 d . . . H49A H 0.7650 -0.0084 0.5558 0.130 Uiso 1 1 calc R . . H49B H 0.7534 -0.0645 0.5224 0.130 Uiso 1 1 calc R . . H49C H 0.9434 -0.0318 0.5374 0.130 Uiso 1 1 calc R . . C50 C 0.958(2) -0.289(3) 0.5757(4) 0.084(6) Uani 1 1 d . . . H50A H 0.9674 -0.1768 0.5856 0.127 Uiso 1 1 calc R . . H50B H 1.0760 -0.3251 0.5689 0.127 Uiso 1 1 calc R . . H50C H 0.9111 -0.3766 0.5891 0.127 Uiso 1 1 calc R . . O1 O 0.8009(16) 0.0144(16) 0.9198(3) 0.077(3) Uani 1 1 d . . . O2 O 0.6456(13) 0.2417(14) 0.8265(2) 0.051(3) Uani 1 1 d . . . O3 O 0.3232(13) -0.1873(14) 0.8111(2) 0.055(3) Uani 1 1 d . . . O4 O 0.0271(14) -0.1812(16) 0.8227(3) 0.065(3) Uani 1 1 d . . . O5 O 0.8357(12) 0.2902(14) 0.8801(2) 0.055(3) Uani 1 1 d . . . O6 O 1.0843(16) 0.4998(16) 0.8764(2) 0.079(4) Uani 1 1 d . . . O7 O 1.1448(12) 0.1867(16) 0.8863(2) 0.065(3) Uani 1 1 d . . . O8 O 0.9212(18) 0.449(2) 0.9871(3) 0.093(5) Uani 1 1 d . . . O9 O 0.2999(16) 0.0928(17) 0.5807(3) 0.086(4) Uani 1 1 d . . . O10 O 0.1446(13) -0.1340(14) 0.6731(2) 0.051(3) Uani 1 1 d . . . O11 O -0.1754(13) 0.2941(14) 0.6889(2) 0.053(3) Uani 1 1 d . . . O12 O -0.4712(15) 0.2902(15) 0.6772(3) 0.063(3) Uani 1 1 d . . . O13 O 0.3339(11) -0.1830(13) 0.6198(2) 0.047(3) Uani 1 1 d . . . O14 O 0.5788(16) -0.3898(15) 0.6234(2) 0.080(4) Uani 1 1 d . . . O15 O 0.6453(12) -0.0769(15) 0.6137(2) 0.061(3) Uani 1 1 d . . . O16 O 0.4203(18) -0.335(2) 0.5132(3) 0.105(5) Uani 1 1 d . . . S1 S 1.0347(5) 0.3371(6) 0.89064(9) 0.0535(12) Uani 1 1 d . . . S2 S 0.5327(5) -0.2291(6) 0.60946(8) 0.0499(11) Uani 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 Br1 0.0552(10) 0.0589(12) 0.0761(12) -0.0292(12) -0.0010(8) -0.0037(9) Br2 0.0540(10) 0.0609(12) 0.0747(12) -0.0277(12) -0.0025(8) 0.0005(9) C1 0.047(10) 0.074(15) 0.067(13) 0.008(13) -0.004(9) 0.015(10) C2 0.064(11) 0.044(12) 0.042(9) -0.016(8) -0.019(8) -0.004(8) C3 0.042(9) 0.047(11) 0.033(9) -0.007(8) -0.004(7) 0.006(8) C4 0.039(9) 0.019(8) 0.055(10) -0.006(8) -0.005(7) -0.002(7) C5 0.062(12) 0.071(14) 0.078(13) -0.029(12) 0.007(9) -0.014(10) C6 0.071(13) 0.056(13) 0.090(14) 0.014(11) -0.029(10) -0.007(11) C7 0.093(14) 0.051(13) 0.086(14) 0.002(10) -0.024(11) -0.008(11) C8 0.052(10) 0.038(11) 0.072(11) -0.011(9) -0.005(8) 0.002(8) C9 0.023(10) 0.047(12) 0.074(12) 0.010(10) -0.011(8) 0.001(9) C10 0.015(7) 0.036(11) 0.059(10) -0.021(10) -0.005(7) -0.002(8) C11 0.044(10) 0.039(10) 0.037(9) -0.011(9) 0.003(7) -0.014(9) C12 0.018(8) 0.059(12) 0.053(10) 0.003(9) 0.004(7) -0.010(7) C13 0.042(9) 0.030(10) 0.056(10) -0.005(8) -0.003(8) 0.002(8) C14 0.024(8) 0.051(11) 0.059(10) -0.018(10) -0.002(7) -0.001(8) C15 0.026(8) 0.052(11) 0.064(10) -0.001(11) 0.005(7) -0.014(8) C16 0.042(9) 0.071(12) 0.049(10) -0.020(9) 0.013(7) -0.013(8) C17 0.051(10) 0.045(11) 0.029(9) -0.021(7) -0.011(7) -0.004(8) C18 0.056(12) 0.098(16) 0.054(12) -0.033(10) 0.005(10) -0.004(10) C19 0.072(13) 0.100(17) 0.070(12) -0.018(11) -0.008(11) -0.018(11) C20 0.057(11) 0.072(15) 0.041(10) -0.022(10) -0.029(8) -0.003(9) C21 0.052(11) 0.13(2) 0.075(14) -0.026(14) -0.012(10) -0.040(12) C22 0.098(14) 0.028(11) 0.091(15) 0.002(10) -0.012(11) -0.023(10) C23 0.046(10) 0.074(14) 0.043(10) 0.007(10) -0.004(8) 0.014(9) C24 0.026(9) 0.115(17) 0.087(13) -0.041(12) 0.004(8) -0.008(9) C25 0.101(15) 0.073(15) 0.098(15) 0.002(13) -0.061(12) 0.014(12) C26 0.046(10) 0.056(13) 0.060(12) -0.016(11) -0.001(8) -0.003(8) C27 0.054(10) 0.024(10) 0.059(10) 0.004(8) -0.006(8) 0.000(7) C28 0.025(8) 0.057(11) 0.040(9) 0.000(9) -0.002(7) 0.002(7) C29 0.027(8) 0.034(9) 0.060(11) -0.030(9) -0.006(7) 0.008(7) C30 0.061(11) 0.043(10) 0.062(11) -0.007(10) -0.018(8) 0.019(9) C31 0.067(11) 0.042(11) 0.063(11) 0.004(9) 0.009(9) -0.013(9) C32 0.089(14) 0.077(16) 0.077(13) 0.015(12) 0.014(10) -0.002(12) C33 0.069(11) 0.049(12) 0.060(11) -0.016(9) 0.011(8) 0.019(9) C34 0.047(12) 0.046(12) 0.046(10) 0.007(9) -0.020(8) 0.000(10) C35 0.024(8) 0.029(10) 0.052(9) -0.002(9) -0.002(7) 0.008(7) C36 0.036(9) 0.042(10) 0.041(9) -0.007(9) -0.005(7) -0.009(8) C37 0.051(10) 0.055(12) 0.034(9) 0.005(9) -0.006(8) 0.013(8) C38 0.032(8) 0.034(10) 0.038(9) -0.020(8) 0.004(7) 0.001(8) C39 0.045(10) 0.048(12) 0.042(10) -0.004(9) -0.007(7) 0.006(9) C40 0.021(8) 0.055(11) 0.063(10) 0.016(11) -0.007(7) 0.018(8) C41 0.018(7) 0.067(11) 0.051(10) -0.009(8) -0.014(6) 0.005(7) C42 0.036(9) 0.045(11) 0.039(10) 0.014(8) 0.001(7) -0.001(8) C43 0.056(12) 0.076(14) 0.064(13) -0.029(10) -0.020(10) 0.008(10) C44 0.075(12) 0.115(17) 0.046(10) -0.022(11) 0.033(9) -0.012(11) C45 0.053(10) 0.12(2) 0.020(9) 0.002(11) -0.002(7) 0.017(11) C46 0.107(15) 0.060(13) 0.055(12) 0.002(10) 0.002(11) 0.036(11) C47 0.073(12) 0.048(11) 0.073(13) 0.013(10) 0.025(10) -0.006(10) C48 0.036(9) 0.062(12) 0.059(11) -0.018(10) 0.005(8) -0.005(8) C49 0.109(16) 0.055(13) 0.097(15) 0.031(11) 0.018(12) -0.013(11) C50 0.068(12) 0.113(17) 0.072(13) -0.014(12) -0.028(10) 0.028(11) O1 0.108(9) 0.066(9) 0.056(8) 0.005(7) -0.015(6) -0.023(7) O2 0.064(7) 0.047(8) 0.042(7) -0.006(6) -0.003(5) -0.005(6) O3 0.040(7) 0.057(7) 0.069(7) -0.025(6) -0.004(5) -0.004(6) O4 0.026(6) 0.072(8) 0.098(9) -0.032(7) 0.008(5) -0.001(6) O5 0.044(6) 0.050(7) 0.072(7) -0.004(6) -0.007(5) -0.005(6) O6 0.103(9) 0.076(10) 0.057(7) 0.011(7) -0.020(6) -0.049(7) O7 0.026(6) 0.084(9) 0.087(8) -0.018(7) -0.009(5) 0.009(6) O8 0.068(9) 0.146(13) 0.067(8) -0.048(8) 0.012(7) -0.018(8) O9 0.116(10) 0.089(10) 0.051(8) 0.011(8) 0.012(6) 0.035(8) O10 0.059(7) 0.048(7) 0.045(7) -0.010(6) 0.004(5) -0.012(6) O11 0.028(6) 0.060(7) 0.069(7) -0.022(6) -0.010(5) 0.003(6) O12 0.046(7) 0.060(8) 0.083(8) -0.020(7) -0.009(6) -0.001(6) O13 0.027(5) 0.048(7) 0.065(7) -0.010(6) 0.014(5) -0.001(5) O14 0.113(9) 0.070(9) 0.057(7) -0.003(7) 0.020(6) 0.049(7) O15 0.036(6) 0.080(9) 0.067(7) -0.037(6) 0.004(5) -0.011(6) O16 0.055(8) 0.166(14) 0.095(10) -0.039(10) -0.024(7) 0.005(9) S1 0.046(3) 0.067(3) 0.047(2) -0.009(2) -0.0091(19) -0.011(3) S2 0.046(3) 0.061(3) 0.042(2) -0.003(2) -0.0003(18) 0.007(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 Br1 C13 1.894(15) . ? Br2 C38 1.887(14) . ? C1 O1 1.238(19) . ? C1 C6 1.43(2) . ? C1 C2 1.50(2) . ? C2 O5 1.480(16) . ? C2 C3 1.552(19) . ? C2 H2 0.9800 . ? C3 O2 1.430(16) . ? C3 C4 1.524(19) . ? C3 H3 0.9800 . ? C4 C8 1.524(19) . ? C4 C5 1.54(2) . ? C4 H4 0.9800 . ? C5 C6 1.49(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 O2 1.444(19) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 O3 1.440(17) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 O4 1.185(17) . ? C9 O3 1.336(16) . ? C9 C10 1.52(2) . ? C10 C11 1.334(18) . ? C10 C15 1.364(17) . ? C11 C12 1.39(2) . ? C11 H11 0.9300 . ? C12 C13 1.376(19) . ? C12 H12 0.9300 . ? C13 C14 1.368(19) . ? C14 C15 1.37(2) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.577(19) . ? C16 S1 1.741(14) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C22 1.52(2) . ? C17 C18 1.53(2) . ? C17 C23 1.55(2) . ? C18 O8 1.188(18) . ? C18 C19 1.47(2) . ? C19 C20 1.46(2) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.55(3) . ? C20 C23 1.56(2) . ? C20 H20 0.9800 . ? C21 C22 1.54(2) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C25 1.49(2) . ? C23 C24 1.56(2) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 O9 1.225(17) . ? C26 C31 1.45(2) . ? C26 C27 1.52(2) . ? C27 O13 1.464(16) . ? C27 C28 1.516(18) . ? C27 H27 0.9800 . ? C28 O10 1.412(16) . ? C28 C29 1.515(19) . ? C28 H28 0.9800 . ? C29 C33 1.521(18) . ? C29 C30 1.52(2) . ? C29 H29 0.9800 . ? C30 C31 1.49(2) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 O10 1.42(2) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 O11 1.484(17) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 O12 1.183(17) . ? C34 O11 1.326(17) . ? C34 C35 1.48(2) . ? C35 C40 1.381(18) . ? C35 C36 1.406(18) . ? C36 C37 1.37(2) . ? C36 H36 0.9300 . ? C37 C38 1.409(19) . ? C37 H37 0.9300 . ? C38 C39 1.322(19) . ? C39 C40 1.39(2) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C42 1.504(18) . ? C41 S2 1.761(14) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.52(2) . ? C42 C48 1.52(2) . ? C42 C47 1.56(2) . ? C43 O16 1.225(18) . ? C43 C44 1.53(2) . ? C44 C45 1.50(2) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.52(3) . ? C45 C48 1.55(2) . ? C45 H45 0.9800 . ? C46 C47 1.51(2) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C50 1.51(2) . ? C48 C49 1.53(2) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? O5 S1 1.576(10) . ? O6 S1 1.432(11) . ? O7 S1 1.406(11) . ? O13 S2 1.576(9) . ? O14 S2 1.405(12) . ? O15 S2 1.426(11) . ? 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 C1 C6 124.8(16) . . ? O1 C1 C2 121.4(16) . . ? C6 C1 C2 113.7(16) . . ? O5 C2 C1 113.5(13) . . ? O5 C2 C3 103.4(11) . . ? C1 C2 C3 110.5(13) . . ? O5 C2 H2 109.7 . . ? C1 C2 H2 109.7 . . ? C3 C2 H2 109.7 . . ? O2 C3 C4 107.9(11) . . ? O2 C3 C2 108.6(11) . . ? C4 C3 C2 109.8(11) . . ? O2 C3 H3 110.2 . . ? C4 C3 H3 110.2 . . ? C2 C3 H3 110.2 . . ? C8 C4 C3 110.6(11) . . ? C8 C4 C5 110.6(12) . . ? C3 C4 C5 108.4(12) . . ? C8 C4 H4 109.1 . . ? C3 C4 H4 109.1 . . ? C5 C4 H4 109.1 . . ? C6 C5 C4 111.1(13) . . ? C6 C5 H5A 109.4 . . ? C4 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? C4 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C1 C6 C5 109.3(15) . . ? C1 C6 H6A 109.8 . . ? C5 C6 H6A 109.8 . . ? C1 C6 H6B 109.8 . . ? C5 C6 H6B 109.8 . . ? H6A C6 H6B 108.3 . . ? O2 C7 H7A 109.5 . . ? O2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O3 C8 C4 105.3(11) . . ? O3 C8 H8A 110.7 . . ? C4 C8 H8A 110.7 . . ? O3 C8 H8B 110.7 . . ? C4 C8 H8B 110.7 . . ? H8A C8 H8B 108.8 . . ? O4 C9 O3 125.5(16) . . ? O4 C9 C10 125.3(14) . . ? O3 C9 C10 109.2(13) . . ? C11 C10 C15 119.8(14) . . ? C11 C10 C9 119.0(13) . . ? C15 C10 C9 121.1(15) . . ? C10 C11 C12 122.3(13) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C13 C12 C11 116.6(13) . . ? C13 C12 H12 121.7 . . ? C11 C12 H12 121.7 . . ? C14 C13 C12 121.8(14) . . ? C14 C13 Br1 119.2(11) . . ? C12 C13 Br1 119.0(12) . . ? C13 C14 C15 118.9(13) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C10 C15 C14 120.5(14) . . ? C10 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C17 C16 S1 119.8(9) . . ? C17 C16 H16A 107.4 . . ? S1 C16 H16A 107.4 . . ? C17 C16 H16B 107.4 . . ? S1 C16 H16B 107.4 . . ? H16A C16 H16B 106.9 . . ? C22 C17 C18 106.6(14) . . ? C22 C17 C23 105.6(14) . . ? C18 C17 C23 100.4(12) . . ? C22 C17 C16 117.8(14) . . ? C18 C17 C16 105.8(12) . . ? C23 C17 C16 118.6(12) . . ? O8 C18 C19 127.9(16) . . ? O8 C18 C17 126.9(15) . . ? C19 C18 C17 104.9(14) . . ? C20 C19 C18 104.2(14) . . ? C20 C19 H19A 110.9 . . ? C18 C19 H19A 110.9 . . ? C20 C19 H19B 110.9 . . ? C18 C19 H19B 110.9 . . ? H19A C19 H19B 108.9 . . ? C19 C20 C21 105.6(15) . . ? C19 C20 C23 104.2(14) . . ? C21 C20 C23 99.6(13) . . ? C19 C20 H20 115.2 . . ? C21 C20 H20 115.2 . . ? C23 C20 H20 115.2 . . ? C22 C21 C20 106.2(15) . . ? C22 C21 H21A 110.5 . . ? C20 C21 H21A 110.5 . . ? C22 C21 H21B 110.5 . . ? C20 C21 H21B 110.5 . . ? H21A C21 H21B 108.7 . . ? C17 C22 C21 99.7(15) . . ? C17 C22 H22A 111.8 . . ? C21 C22 H22A 111.8 . . ? C17 C22 H22B 111.8 . . ? C21 C22 H22B 111.8 . . ? H22A C22 H22B 109.6 . . ? C25 C23 C17 114.4(15) . . ? C25 C23 C20 113.8(15) . . ? C17 C23 C20 91.4(11) . . ? C25 C23 C24 107.8(15) . . ? C17 C23 C24 114.0(13) . . ? C20 C23 C24 115.0(14) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O9 C26 C31 123.5(16) . . ? O9 C26 C27 121.6(14) . . ? C31 C26 C27 114.9(14) . . ? O13 C27 C28 106.4(11) . . ? O13 C27 C26 112.4(12) . . ? C28 C27 C26 110.8(12) . . ? O13 C27 H27 109.1 . . ? C28 C27 H27 109.1 . . ? C26 C27 H27 109.1 . . ? O10 C28 C29 110.0(12) . . ? O10 C28 C27 108.4(11) . . ? C29 C28 C27 111.2(12) . . ? O10 C28 H28 109.1 . . ? C29 C28 H28 109.1 . . ? C27 C28 H28 109.1 . . ? C28 C29 C33 108.9(12) . . ? C28 C29 C30 111.4(12) . . ? C33 C29 C30 113.6(12) . . ? C28 C29 H29 107.5 . . ? C33 C29 H29 107.5 . . ? C30 C29 H29 107.5 . . ? C31 C30 C29 111.9(12) . . ? C31 C30 H30A 109.2 . . ? C29 C30 H30A 109.2 . . ? C31 C30 H30B 109.2 . . ? C29 C30 H30B 109.2 . . ? H30A C30 H30B 107.9 . . ? C26 C31 C30 109.8(13) . . ? C26 C31 H31A 109.7 . . ? C30 C31 H31A 109.7 . . ? C26 C31 H31B 109.7 . . ? C30 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? O10 C32 H32A 109.5 . . ? O10 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? O10 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O11 C33 C29 104.4(12) . . ? O11 C33 H33A 110.9 . . ? C29 C33 H33A 110.9 . . ? O11 C33 H33B 110.9 . . ? C29 C33 H33B 110.9 . . ? H33A C33 H33B 108.9 . . ? O12 C34 O11 126.0(16) . . ? O12 C34 C35 123.8(15) . . ? O11 C34 C35 110.1(13) . . ? C40 C35 C36 117.3(14) . . ? C40 C35 C34 123.6(14) . . ? C36 C35 C34 119.0(13) . . ? C37 C36 C35 120.9(13) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C38 119.2(14) . . ? C36 C37 H37 120.4 . . ? C38 C37 H37 120.4 . . ? C39 C38 C37 120.4(14) . . ? C39 C38 Br2 120.0(11) . . ? C37 C38 Br2 119.5(12) . . ? C38 C39 C40 120.8(13) . . ? C38 C39 H39 119.6 . . ? C40 C39 H39 119.6 . . ? C35 C40 C39 121.3(13) . . ? C35 C40 H40 119.3 . . ? C39 C40 H40 119.3 . . ? C42 C41 S2 118.7(9) . . ? C42 C41 H41A 107.6 . . ? S2 C41 H41A 107.6 . . ? C42 C41 H41B 107.6 . . ? S2 C41 H41B 107.6 . . ? H41A C41 H41B 107.1 . . ? C41 C42 C43 108.4(12) . . ? C41 C42 C48 126.0(13) . . ? C43 C42 C48 100.4(12) . . ? C41 C42 C47 117.1(13) . . ? C43 C42 C47 99.4(14) . . ? C48 C42 C47 101.3(12) . . ? O16 C43 C42 124.6(15) . . ? O16 C43 C44 127.2(16) . . ? C42 C43 C44 108.2(14) . . ? C45 C44 C43 99.3(13) . . ? C45 C44 H44A 111.9 . . ? C43 C44 H44A 111.9 . . ? C45 C44 H44B 111.9 . . ? C43 C44 H44B 111.9 . . ? H44A C44 H44B 109.6 . . ? C44 C45 C46 107.1(16) . . ? C44 C45 C48 103.7(14) . . ? C46 C45 C48 104.5(12) . . ? C44 C45 H45 113.6 . . ? C46 C45 H45 113.6 . . ? C48 C45 H45 113.6 . . ? C47 C46 C45 101.4(13) . . ? C47 C46 H46A 111.5 . . ? C45 C46 H46A 111.5 . . ? C47 C46 H46B 111.5 . . ? C45 C46 H46B 111.5 . . ? H46A C46 H46B 109.3 . . ? C46 C47 C42 106.3(13) . . ? C46 C47 H47A 110.5 . . ? C42 C47 H47A 110.5 . . ? C46 C47 H47B 110.5 . . ? C42 C47 H47B 110.5 . . ? H47A C47 H47B 108.7 . . ? C50 C48 C42 116.1(14) . . ? C50 C48 C49 108.6(15) . . ? C42 C48 C49 111.3(14) . . ? C50 C48 C45 109.1(13) . . ? C42 C48 C45 93.9(12) . . ? C49 C48 C45 117.6(15) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C3 O2 C7 114.3(11) . . ? C9 O3 C8 117.1(12) . . ? C2 O5 S1 120.3(9) . . ? C28 O10 C32 116.2(12) . . ? C34 O11 C33 117.6(12) . . ? C27 O13 S2 121.4(8) . . ? O7 S1 O6 118.5(7) . . ? O7 S1 O5 108.2(6) . . ? O6 S1 O5 107.1(6) . . ? O7 S1 C16 112.0(8) . . ? O6 S1 C16 109.6(8) . . ? O5 S1 C16 99.7(6) . . ? O14 S2 O15 119.5(7) . . ? O14 S2 O13 106.1(6) . . ? O15 S2 O13 108.8(6) . . ? O14 S2 C41 108.8(7) . . ? O15 S2 C41 111.8(7) . . ? O13 S2 C41 99.9(6) . . ? 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 O1 C1 C2 O5 -6(2) . . . . ? C6 C1 C2 O5 171.4(13) . . . . ? O1 C1 C2 C3 -122.0(15) . . . . ? C6 C1 C2 C3 55.8(17) . . . . ? O5 C2 C3 O2 67.1(14) . . . . ? C1 C2 C3 O2 -171.1(12) . . . . ? O5 C2 C3 C4 -175.2(12) . . . . ? C1 C2 C3 C4 -53.3(16) . . . . ? O2 C3 C4 C8 -65.0(15) . . . . ? C2 C3 C4 C8 176.8(12) . . . . ? O2 C3 C4 C5 173.7(11) . . . . ? C2 C3 C4 C5 55.5(16) . . . . ? C8 C4 C5 C6 178.6(14) . . . . ? C3 C4 C5 C6 -60.0(17) . . . . ? O1 C1 C6 C5 118.9(17) . . . . ? C2 C1 C6 C5 -58.8(19) . . . . ? C4 C5 C6 C1 60.8(19) . . . . ? C3 C4 C8 O3 165.9(12) . . . . ? C5 C4 C8 O3 -74.0(15) . . . . ? O4 C9 C10 C11 -35(2) . . . . ? O3 C9 C10 C11 142.9(13) . . . . ? O4 C9 C10 C15 144.1(15) . . . . ? O3 C9 C10 C15 -37.9(17) . . . . ? C15 C10 C11 C12 1(2) . . . . ? C9 C10 C11 C12 -179.6(12) . . . . ? C10 C11 C12 C13 -1(2) . . . . ? C11 C12 C13 C14 0(2) . . . . ? C11 C12 C13 Br1 179.6(10) . . . . ? C12 C13 C14 C15 1(2) . . . . ? Br1 C13 C14 C15 -179.1(10) . . . . ? C11 C10 C15 C14 -1(2) . . . . ? C9 C10 C15 C14 -179.8(12) . . . . ? C13 C14 C15 C10 0(2) . . . . ? S1 C16 C17 C22 68.3(18) . . . . ? S1 C16 C17 C18 -172.7(13) . . . . ? S1 C16 C17 C23 -61.1(18) . . . . ? C22 C17 C18 O8 101(2) . . . . ? C23 C17 C18 O8 -149(2) . . . . ? C16 C17 C18 O8 -25(2) . . . . ? C22 C17 C18 C19 -72.8(18) . . . . ? C23 C17 C18 C19 37.1(17) . . . . ? C16 C17 C18 C19 161.1(15) . . . . ? O8 C18 C19 C20 -176(2) . . . . ? C17 C18 C19 C20 -2(2) . . . . ? C18 C19 C20 C21 70.4(18) . . . . ? C18 C19 C20 C23 -34(2) . . . . ? C19 C20 C21 C22 -70.4(17) . . . . ? C23 C20 C21 C22 37.4(17) . . . . ? C18 C17 C22 C21 70.4(17) . . . . ? C23 C17 C22 C21 -35.8(18) . . . . ? C16 C17 C22 C21 -171.0(13) . . . . ? C20 C21 C22 C17 -1.7(19) . . . . ? C22 C17 C23 C25 174.6(15) . . . . ? C18 C17 C23 C25 63.9(16) . . . . ? C16 C17 C23 C25 -50.6(19) . . . . ? C22 C17 C23 C20 57.7(15) . . . . ? C18 C17 C23 C20 -53.1(14) . . . . ? C16 C17 C23 C20 -167.6(14) . . . . ? C22 C17 C23 C24 -60.6(18) . . . . ? C18 C17 C23 C24 -171.3(14) . . . . ? C16 C17 C23 C24 74.2(18) . . . . ? C19 C20 C23 C25 -63.3(19) . . . . ? C21 C20 C23 C25 -172.2(15) . . . . ? C19 C20 C23 C17 54.3(16) . . . . ? C21 C20 C23 C17 -54.6(13) . . . . ? C19 C20 C23 C24 171.7(15) . . . . ? C21 C20 C23 C24 62.7(17) . . . . ? O9 C26 C27 O13 -4.8(19) . . . . ? C31 C26 C27 O13 172.2(12) . . . . ? O9 C26 C27 C28 -123.6(15) . . . . ? C31 C26 C27 C28 53.4(17) . . . . ? O13 C27 C28 O10 66.3(14) . . . . ? C26 C27 C28 O10 -171.3(12) . . . . ? O13 C27 C28 C29 -172.7(12) . . . . ? C26 C27 C28 C29 -50.3(16) . . . . ? O10 C28 C29 C33 -61.0(15) . . . . ? C27 C28 C29 C33 179.0(12) . . . . ? O10 C28 C29 C30 172.9(11) . . . . ? C27 C28 C29 C30 52.9(16) . . . . ? C28 C29 C30 C31 -56.2(16) . . . . ? C33 C29 C30 C31 -179.7(13) . . . . ? O9 C26 C31 C30 121.2(16) . . . . ? C27 C26 C31 C30 -55.7(17) . . . . ? C29 C30 C31 C26 56.4(17) . . . . ? C28 C29 C33 O11 164.5(12) . . . . ? C30 C29 C33 O11 -70.7(15) . . . . ? O12 C34 C35 C40 147.2(14) . . . . ? O11 C34 C35 C40 -37.0(18) . . . . ? O12 C34 C35 C36 -36(2) . . . . ? O11 C34 C35 C36 140.2(12) . . . . ? C40 C35 C36 C37 -0.7(19) . . . . ? C34 C35 C36 C37 -178.1(12) . . . . ? C35 C36 C37 C38 1(2) . . . . ? C36 C37 C38 C39 -2(2) . . . . ? C36 C37 C38 Br2 -179.3(10) . . . . ? C37 C38 C39 C40 3(2) . . . . ? Br2 C38 C39 C40 -179.8(10) . . . . ? C36 C35 C40 C39 1.7(19) . . . . ? C34 C35 C40 C39 178.9(13) . . . . ? C38 C39 C40 C35 -3(2) . . . . ? S2 C41 C42 C43 -174.8(12) . . . . ? S2 C41 C42 C48 -56.3(19) . . . . ? S2 C41 C42 C47 73.9(17) . . . . ? C41 C42 C43 O16 -13(2) . . . . ? C48 C42 C43 O16 -147.2(19) . . . . ? C47 C42 C43 O16 109(2) . . . . ? C41 C42 C43 C44 164.3(14) . . . . ? C48 C42 C43 C44 30.5(17) . . . . ? C47 C42 C43 C44 -72.9(16) . . . . ? O16 C43 C44 C45 -177(2) . . . . ? C42 C43 C44 C45 5(2) . . . . ? C43 C44 C45 C46 71.4(17) . . . . ? C43 C44 C45 C48 -38.7(18) . . . . ? C44 C45 C46 C47 -74.3(16) . . . . ? C48 C45 C46 C47 35.3(17) . . . . ? C45 C46 C47 C42 -1.4(19) . . . . ? C41 C42 C47 C46 -173.8(13) . . . . ? C43 C42 C47 C46 69.7(17) . . . . ? C48 C42 C47 C46 -32.9(19) . . . . ? C41 C42 C48 C50 74(2) . . . . ? C43 C42 C48 C50 -164.2(14) . . . . ? C47 C42 C48 C50 -62.3(18) . . . . ? C41 C42 C48 C49 -51(2) . . . . ? C43 C42 C48 C49 70.9(16) . . . . ? C47 C42 C48 C49 172.8(14) . . . . ? C41 C42 C48 C45 -172.8(14) . . . . ? C43 C42 C48 C45 -50.8(14) . . . . ? C47 C42 C48 C45 51.1(15) . . . . ? C44 C45 C48 C50 176.7(15) . . . . ? C46 C45 C48 C50 64.6(17) . . . . ? C44 C45 C48 C42 57.4(16) . . . . ? C46 C45 C48 C42 -54.6(14) . . . . ? C44 C45 C48 C49 -59.1(19) . . . . ? C46 C45 C48 C49 -171.1(15) . . . . ? C4 C3 O2 C7 128.8(12) . . . . ? C2 C3 O2 C7 -112.2(13) . . . . ? O4 C9 O3 C8 -3(2) . . . . ? C10 C9 O3 C8 179.3(12) . . . . ? C4 C8 O3 C9 141.9(12) . . . . ? C1 C2 O5 S1 78.2(15) . . . . ? C3 C2 O5 S1 -162.1(9) . . . . ? C29 C28 O10 C32 126.1(13) . . . . ? C27 C28 O10 C32 -112.2(14) . . . . ? O12 C34 O11 C33 -6(2) . . . . ? C35 C34 O11 C33 177.9(11) . . . . ? C29 C33 O11 C34 140.5(12) . . . . ? C28 C27 O13 S2 -161.7(9) . . . . ? C26 C27 O13 S2 76.9(14) . . . . ? C2 O5 S1 O7 2.5(12) . . . . ? C2 O5 S1 O6 131.3(11) . . . . ? C2 O5 S1 C16 -114.6(12) . . . . ? C17 C16 S1 O7 79.7(14) . . . . ? C17 C16 S1 O6 -53.9(14) . . . . ? C17 C16 S1 O5 -166.1(12) . . . . ? C27 O13 S2 O14 130.9(11) . . . . ? C27 O13 S2 O15 1.1(12) . . . . ? C27 O13 S2 C41 -116.2(11) . . . . ? C42 C41 S2 O14 -59.6(13) . . . . ? C42 C41 S2 O15 74.5(13) . . . . ? C42 C41 S2 O13 -170.5(11) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 20.21 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.446 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.066