data_rovis161 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H20 Br N O3 S' _chemical_formula_sum 'C19 H20 Br N O3 S' _chemical_formula_weight 422.33 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' '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 5.8036(5) _cell_length_b 21.9511(18) _cell_length_c 14.3746(12) _cell_angle_alpha 90.00 _cell_angle_beta 95.263(5) _cell_angle_gamma 90.00 _cell_volume 1823.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _cell_measurement_reflns_used 8569 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 27.20 _exptl_crystal_description Needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not determined' _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 2.387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4721 _exptl_absorpt_correction_T_max 0.8015 _exptl_absorpt_process_details 'Sheldrick, G. M. (2008) SADABS. University of Gottingen, Germany.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120 _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_% ? _diffrn_reflns_number 32881 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_sigmaI/netI 0.0464 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.39 _reflns_number_total 7371 _reflns_number_gt 5791 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'APEX2 (Bruker, 2009)' _computing_data_reduction 'APEX2 (Bruker, 2009)' _computing_structure_solution 'XS (Sheldrick, 2008)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_molecular_graphics 'APEX2 (Bruker, 2009)' _computing_publication_material 'APEX2 (Bruker, 2009)' _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^)+(0.0281P)^2^+2.2588P] 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 0.013(10) _chemical_absolute_configuration ad _refine_ls_number_reflns 7371 _refine_ls_number_parameters 472 _refine_ls_number_restraints 35 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0964 _refine_ls_wR_factor_gt 0.0880 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.18382(13) 0.77243(3) 0.76950(5) 0.0722(3) Uani 1 1 d . . . Br2 Br 0.21511(12) 0.57375(3) 0.26299(4) 0.0611(2) Uani 1 1 d . . . C1 C 0.5687(9) 0.6608(3) 0.3097(4) 0.0318(12) Uani 1 1 d . . . H1 H 0.6329 0.6462 0.2571 0.038 Uiso 1 1 calc R . . C2 C 0.3664(10) 0.6352(2) 0.3371(4) 0.0311(13) Uani 1 1 d . . . C3 C 0.2684(9) 0.6552(3) 0.4154(4) 0.0320(12) Uani 1 1 d . . . H3 H 0.1335 0.6373 0.4327 0.038 Uiso 1 1 calc R . . C4 C 0.3729(8) 0.7022(2) 0.4682(4) 0.0303(12) Uani 1 1 d . . . H4 H 0.3099 0.7164 0.5214 0.036 Uiso 1 1 calc R . . C5 C 0.5750(9) 0.7278(2) 0.4396(4) 0.0263(12) Uani 1 1 d . . . C6 C 0.6737(9) 0.7081(2) 0.3612(4) 0.0279(12) Uani 1 1 d . . . H6 H 0.8078 0.7262 0.3435 0.033 Uiso 1 1 calc R . . C7 C 0.1001(11) 1.1231(3) 0.3885(4) 0.0378(14) Uani 1 1 d . . . H7 H 0.1541 1.1629 0.3955 0.045 Uiso 1 1 calc R . . C8 C 0.2398(8) 1.0745(3) 0.4210(3) 0.0330(11) Uani 1 1 d . . . H8 H 0.3868 1.0822 0.4501 0.040 Uiso 1 1 calc R . . C9 C 0.1637(9) 1.0157(2) 0.4109(3) 0.0258(11) Uani 1 1 d . . . C10 C -0.0544(9) 1.0054(3) 0.3687(4) 0.0335(12) Uani 1 1 d . . . H10 H -0.1100 0.9657 0.3621 0.040 Uiso 1 1 calc R . . C11 C -0.1920(9) 1.0536(3) 0.3358(4) 0.0400(15) Uani 1 1 d . . . H11 H -0.3383 1.0460 0.3061 0.048 Uiso 1 1 calc R . . C12 C -0.1153(11) 1.1120(3) 0.3465(4) 0.0412(15) Uani 1 1 d . . . H12 H -0.2099 1.1442 0.3251 0.049 Uiso 1 1 calc R . . C13 C 0.5245(9) 0.8686(3) 0.3886(4) 0.0317(12) Uani 1 1 d . . . C14 C 0.3688(10) 0.9218(2) 0.3634(4) 0.0342(12) Uani 1 1 d . . . H14A H 0.2214 0.9064 0.3358 0.041 Uiso 1 1 calc R . . H14B H 0.4364 0.9456 0.3159 0.041 Uiso 1 1 calc R . . C15 C 0.3238(8) 0.96387(19) 0.4433(3) 0.0310(10) Uani 1 1 d . . . H15 H 0.4726 0.9820 0.4663 0.037 Uiso 1 1 calc R . . C17 C 0.4235(11) 0.8793(3) 0.5565(4) 0.0425(15) Uani 1 1 d . . . H17A H 0.5405 0.8992 0.5985 0.051 Uiso 1 1 calc R . . H17B H 0.3500 0.8484 0.5919 0.051 Uiso 1 1 calc R . . C20 C 0.3572(9) 0.7136(2) 0.8433(4) 0.0313(13) Uani 1 1 d . . . C21 C 0.5562(9) 0.6907(3) 0.8119(4) 0.0302(12) Uani 1 1 d . . . H21 H 0.6136 0.7062 0.7584 0.036 Uiso 1 1 calc R . . C22 C 0.6695(9) 0.6437(2) 0.8623(4) 0.0275(12) Uani 1 1 d . . . H22 H 0.8035 0.6267 0.8426 0.033 Uiso 1 1 calc R . . C23 C 0.5795(9) 0.6226(2) 0.9425(3) 0.0228(11) Uani 1 1 d . . . C24 C 0.3840(8) 0.6477(2) 0.9743(4) 0.0281(11) Uani 1 1 d . . . H24 H 0.3289 0.6335 1.0290 0.034 Uiso 1 1 calc R . . C25 C 0.2700(9) 0.6943(3) 0.9240(4) 0.0317(12) Uani 1 1 d . . . H25 H 0.1380 0.7120 0.9443 0.038 Uiso 1 1 calc R . . C26 C 0.5094(9) 0.4847(2) 0.8895(3) 0.0300(12) Uani 1 1 d . . . C27 C 0.3370(10) 0.4348(3) 0.8663(4) 0.0388(14) Uani 1 1 d . . . H27A H 0.4189 0.4010 0.8411 0.047 Uiso 1 1 calc R . . H27B H 0.2268 0.4496 0.8165 0.047 Uiso 1 1 calc R . . C28 C 0.2005(8) 0.4101(2) 0.9432(3) 0.0351(10) Uani 1 1 d . . . H28 H 0.0662 0.4366 0.9474 0.042 Uiso 1 1 calc R . . C30 C 0.4225(9) 0.4763(2) 1.0582(3) 0.0322(12) Uani 1 1 d . . . H30A H 0.2893 0.5018 1.0665 0.039 Uiso 1 1 calc R . . H30B H 0.5217 0.4765 1.1163 0.039 Uiso 1 1 calc R . . C31 C 0.1101(9) 0.3467(2) 0.9118(4) 0.0324(12) Uani 1 1 d . . . C32 C 0.2362(9) 0.2932(3) 0.9256(4) 0.0381(14) Uani 1 1 d . . . H32 H 0.3822 0.2941 0.9583 0.046 Uiso 1 1 calc R . . C33 C 0.1462(10) 0.2390(3) 0.8912(4) 0.0404(14) Uani 1 1 d . . . H33 H 0.2323 0.2035 0.9006 0.048 Uiso 1 1 calc R . . C34 C -0.0708(11) 0.2366(3) 0.8428(4) 0.0437(16) Uani 1 1 d . . . H34 H -0.1317 0.1998 0.8196 0.052 Uiso 1 1 calc R . . C35 C -0.1948(10) 0.2902(3) 0.8298(4) 0.0492(17) Uani 1 1 d . . . H35 H -0.3421 0.2896 0.7983 0.059 Uiso 1 1 calc R . . C36 C -0.1023(10) 0.3437(3) 0.8627(4) 0.0429(14) Uani 1 1 d . . . H36 H -0.1864 0.3794 0.8515 0.051 Uiso 1 1 calc R . . C16 C 0.2435(10) 0.9260(2) 0.5213(4) 0.0470(15) Uani 1 1 d . A . H16 H 0.1110 0.9025 0.4935 0.056 Uiso 1 1 calc R . . C18 C 0.1577(17) 0.9596(4) 0.6026(5) 0.085(3) Uani 1 1 d U . . H18A H 0.2494 0.9966 0.6076 0.102 Uiso 0.424(12) 1 calc PR A 1 H18B H 0.0023 0.9724 0.5803 0.102 Uiso 0.424(12) 1 calc PR A 1 H18C H 0.0286 0.9849 0.5784 0.102 Uiso 0.576(12) 1 calc PR A 2 H18D H 0.0970 0.9297 0.6435 0.102 Uiso 0.576(12) 1 calc PR A 2 C19A C 0.141(3) 0.9419(6) 0.6948(9) 0.063(5) Uani 0.424(12) 1 d PU A 1 H19A H 0.0762 0.9747 0.7283 0.095 Uiso 0.424(12) 1 calc PR A 1 H19B H 0.2916 0.9321 0.7237 0.095 Uiso 0.424(12) 1 calc PR A 1 H19C H 0.0421 0.9068 0.6959 0.095 Uiso 0.424(12) 1 calc PR A 1 C19B C 0.296(2) 0.9930(6) 0.6518(9) 0.065(3) Uani 0.576(12) 1 d PU A 2 H19D H 0.2183 1.0110 0.7010 0.097 Uiso 0.576(12) 1 calc PR A 2 H19E H 0.3531 1.0245 0.6136 0.097 Uiso 0.576(12) 1 calc PR A 2 H19F H 0.4239 0.9689 0.6784 0.097 Uiso 0.576(12) 1 calc PR A 2 C29 C 0.3412(9) 0.4113(2) 1.0364(3) 0.0356(12) Uani 1 1 d . B . H29 H 0.4797 0.3865 1.0305 0.043 Uiso 1 1 calc R . . C37 C 0.2178(10) 0.3845(3) 1.1165(4) 0.0434(14) Uani 1 1 d U . . H37A H 0.0846 0.4099 1.1249 0.052 Uiso 0.504(11) 1 calc PR B 1 H37B H 0.1594 0.3446 1.0971 0.052 Uiso 0.504(11) 1 calc PR B 1 H37C H 0.1796 0.3423 1.1019 0.052 Uiso 0.496(11) 1 calc PR B 2 H37D H 0.3244 0.3847 1.1726 0.052 Uiso 0.496(11) 1 calc PR B 2 C38A C 0.343(2) 0.3780(7) 1.2034(8) 0.073(4) Uani 0.504(11) 1 d PU B 1 H38A H 0.2455 0.3609 1.2470 0.109 Uiso 0.504(11) 1 calc PR B 1 H38B H 0.3983 0.4171 1.2253 0.109 Uiso 0.504(11) 1 calc PR B 1 H38C H 0.4727 0.3514 1.1976 0.109 Uiso 0.504(11) 1 calc PR B 1 C38B C 0.0029(17) 0.4166(4) 1.1370(8) 0.041(3) Uani 0.496(11) 1 d PU B 2 H38D H -0.0636 0.3965 1.1874 0.061 Uiso 0.496(11) 1 calc PR B 2 H38E H -0.1056 0.4162 1.0824 0.061 Uiso 0.496(11) 1 calc PR B 2 H38F H 0.0390 0.4580 1.1543 0.061 Uiso 0.496(11) 1 calc PR B 2 N1 N 0.5379(7) 0.8492(2) 0.4801(3) 0.0291(10) Uani 1 1 d . . . N2 N 0.5506(7) 0.50211(19) 0.9829(3) 0.0282(10) Uani 1 1 d . . . O1 O 0.6672(6) 0.77600(19) 0.6045(2) 0.0407(9) Uani 1 1 d . . . O2 O 0.9311(6) 0.79720(18) 0.4846(3) 0.0474(11) Uani 1 1 d . . . O3 O 0.6287(7) 0.84313(17) 0.3302(3) 0.0407(10) Uani 1 1 d . . . O4 O 0.6143(7) 0.51000(17) 0.8309(3) 0.0360(9) Uani 1 1 d . . . O5 O 0.7009(6) 0.5750(2) 1.1052(2) 0.0409(8) Uani 1 1 d . . . O6 O 0.9431(6) 0.55334(17) 0.9774(3) 0.0419(10) Uani 1 1 d . . . S1 S 0.7023(2) 0.78728(6) 0.50867(10) 0.0327(3) Uani 1 1 d . . . S2 S 0.7204(2) 0.56301(6) 1.00827(9) 0.0313(3) 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 0.0839(5) 0.0650(5) 0.0723(5) 0.0371(4) 0.0326(4) 0.0504(4) Br2 0.0750(4) 0.0546(4) 0.0542(4) -0.0191(3) 0.0096(3) -0.0371(4) C1 0.033(3) 0.028(3) 0.035(3) -0.003(2) 0.006(2) 0.001(2) C2 0.041(3) 0.023(3) 0.028(3) 0.000(2) -0.001(2) 0.001(2) C3 0.023(3) 0.029(3) 0.043(3) 0.010(2) 0.003(2) 0.000(2) C4 0.029(3) 0.031(3) 0.031(3) 0.005(2) 0.003(2) 0.005(2) C5 0.022(3) 0.025(3) 0.031(3) 0.001(2) -0.006(2) 0.008(2) C6 0.025(3) 0.027(3) 0.031(3) 0.002(2) 0.001(2) 0.004(2) C7 0.057(4) 0.023(3) 0.035(3) -0.004(2) 0.011(3) -0.008(2) C8 0.028(3) 0.038(3) 0.032(2) -0.007(2) 0.0016(19) -0.002(2) C9 0.029(3) 0.026(3) 0.022(2) -0.0026(19) 0.0028(19) 0.004(2) C10 0.040(3) 0.026(3) 0.034(3) -0.002(2) 0.001(2) -0.012(2) C11 0.025(3) 0.054(4) 0.040(3) -0.007(3) -0.003(2) -0.007(3) C12 0.055(4) 0.040(3) 0.028(3) 0.004(3) 0.003(3) 0.016(3) C13 0.036(3) 0.023(3) 0.037(3) -0.001(2) 0.012(2) -0.001(2) C14 0.047(3) 0.025(3) 0.032(3) 0.000(2) 0.012(2) 0.003(2) C15 0.036(3) 0.023(2) 0.034(2) -0.0007(18) 0.004(2) 0.0077(19) C17 0.059(4) 0.042(3) 0.028(3) 0.000(3) 0.014(3) 0.020(3) C20 0.035(3) 0.023(3) 0.036(3) 0.001(2) 0.003(2) 0.010(2) C21 0.039(3) 0.021(3) 0.031(3) -0.001(2) 0.006(2) -0.002(2) C22 0.027(3) 0.022(3) 0.034(3) -0.003(2) 0.005(2) 0.001(2) C23 0.029(3) 0.013(2) 0.026(3) 0.001(2) -0.001(2) 0.000(2) C24 0.029(3) 0.024(3) 0.031(3) 0.002(2) 0.007(2) -0.005(2) C25 0.034(3) 0.026(3) 0.037(3) 0.003(2) 0.009(2) 0.006(2) C26 0.047(3) 0.018(3) 0.026(3) 0.001(2) 0.008(2) 0.006(2) C27 0.058(4) 0.030(3) 0.029(3) -0.005(2) 0.008(2) -0.011(3) C28 0.043(3) 0.028(2) 0.035(2) 0.001(2) 0.005(2) 0.004(2) C30 0.041(3) 0.028(3) 0.027(3) -0.002(2) 0.004(2) -0.003(2) C31 0.042(3) 0.029(3) 0.026(2) 0.005(2) 0.004(2) -0.002(2) C32 0.020(2) 0.056(4) 0.037(3) 0.008(2) -0.006(2) -0.004(2) C33 0.051(4) 0.033(3) 0.037(3) 0.007(2) 0.002(3) 0.008(3) C34 0.069(4) 0.031(3) 0.031(3) -0.002(3) 0.004(3) -0.024(3) C35 0.035(3) 0.063(5) 0.048(4) -0.004(3) -0.006(3) -0.016(3) C36 0.036(3) 0.044(3) 0.047(3) 0.000(3) -0.003(3) 0.009(3) C16 0.063(4) 0.040(3) 0.042(3) 0.013(2) 0.022(3) 0.027(3) C18 0.129(7) 0.093(6) 0.035(4) 0.007(3) 0.017(4) 0.070(5) C19A 0.105(13) 0.046(8) 0.045(7) 0.030(6) 0.043(8) 0.048(8) C19B 0.061(8) 0.068(8) 0.068(8) 0.015(6) 0.024(6) 0.024(5) C29 0.049(3) 0.030(3) 0.028(2) 0.001(2) 0.005(2) -0.003(2) C37 0.062(4) 0.036(3) 0.034(3) 0.002(2) 0.012(3) -0.014(3) C38A 0.089(10) 0.082(9) 0.043(6) 0.014(6) -0.013(6) -0.044(8) C38B 0.041(6) 0.033(5) 0.049(6) 0.004(5) 0.012(5) -0.006(4) N1 0.031(2) 0.025(2) 0.032(2) 0.0012(19) 0.0063(18) 0.0083(19) N2 0.042(3) 0.017(2) 0.026(2) 0.0027(18) 0.0017(19) -0.0015(18) O1 0.055(2) 0.032(2) 0.0324(19) -0.0046(18) -0.0083(16) 0.014(2) O2 0.027(2) 0.036(2) 0.078(3) -0.021(2) -0.0007(19) -0.0038(17) O3 0.058(3) 0.021(2) 0.047(2) -0.0016(17) 0.024(2) 0.0061(18) O4 0.049(2) 0.031(2) 0.030(2) -0.0030(16) 0.0150(17) -0.0034(18) O5 0.059(2) 0.032(2) 0.0292(17) 0.0004(19) -0.0126(15) -0.012(2) O6 0.0292(19) 0.034(2) 0.061(2) 0.0108(19) -0.0023(17) 0.0022(17) S1 0.0312(7) 0.0248(7) 0.0407(7) -0.0050(6) -0.0040(5) 0.0070(6) S2 0.0341(7) 0.0229(7) 0.0353(7) 0.0052(6) -0.0052(5) 0.0002(6) _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 C20 1.900(5) . ? Br2 C2 1.886(6) . ? C1 C6 1.384(8) . ? C1 C2 1.391(7) . ? C2 C3 1.378(7) . ? C3 C4 1.388(8) . ? C4 C5 1.396(7) . ? C5 C6 1.379(7) . ? C5 S1 1.762(6) . ? C7 C12 1.360(9) . ? C7 C8 1.394(8) . ? C8 C9 1.367(8) . ? C9 C10 1.372(8) . ? C9 C15 1.515(6) . ? C10 C11 1.383(8) . ? C11 C12 1.362(9) . ? C13 O3 1.215(6) . ? C13 N1 1.377(7) . ? C13 C14 1.502(8) . ? C14 C15 1.515(6) . ? C15 C16 1.505(6) . ? C17 N1 1.489(6) . ? C17 C16 1.517(8) . ? C20 C21 1.374(7) . ? C20 C25 1.374(7) . ? C21 C22 1.392(7) . ? C22 C23 1.387(7) . ? C23 C24 1.377(7) . ? C23 S2 1.769(5) . ? C24 C25 1.385(7) . ? C26 O4 1.218(6) . ? C26 N2 1.396(6) . ? C26 C27 1.499(8) . ? C27 C28 1.519(7) . ? C28 C29 1.504(6) . ? C28 C31 1.540(7) . ? C30 N2 1.480(6) . ? C30 C29 1.527(7) . ? C31 C36 1.365(8) . ? C31 C32 1.387(7) . ? C32 C33 1.374(8) . ? C33 C34 1.382(9) . ? C34 C35 1.383(9) . ? C35 C36 1.359(9) . ? C16 C18 1.506(8) . ? C18 C19B 1.257(14) . ? C18 C19A 1.394(13) . ? C29 C37 1.530(7) . ? C37 C38A 1.394(12) . ? C37 C38B 1.485(11) . ? N1 S1 1.690(4) . ? N2 S2 1.681(4) . ? O1 S1 1.432(4) . ? O2 S1 1.419(4) . ? O5 S2 1.433(3) . ? O6 S2 1.421(4) . ? 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 C6 C1 C2 119.6(5) . . ? C3 C2 C1 121.7(5) . . ? C3 C2 Br2 118.9(4) . . ? C1 C2 Br2 119.3(4) . . ? C2 C3 C4 119.4(5) . . ? C3 C4 C5 118.3(5) . . ? C6 C5 C4 122.6(5) . . ? C6 C5 S1 120.6(4) . . ? C4 C5 S1 116.9(4) . . ? C5 C6 C1 118.4(5) . . ? C12 C7 C8 119.7(6) . . ? C9 C8 C7 120.9(5) . . ? C8 C9 C10 118.6(5) . . ? C8 C9 C15 119.6(5) . . ? C10 C9 C15 121.8(5) . . ? C9 C10 C11 120.4(5) . . ? C12 C11 C10 120.7(5) . . ? C7 C12 C11 119.7(6) . . ? O3 C13 N1 122.0(5) . . ? O3 C13 C14 121.2(5) . . ? N1 C13 C14 116.8(4) . . ? C13 C14 C15 115.6(4) . . ? C16 C15 C14 108.4(4) . . ? C16 C15 C9 114.9(4) . . ? C14 C15 C9 111.6(4) . . ? N1 C17 C16 113.2(4) . . ? C21 C20 C25 123.4(5) . . ? C21 C20 Br1 118.9(4) . . ? C25 C20 Br1 117.7(4) . . ? C20 C21 C22 118.1(5) . . ? C23 C22 C21 119.0(5) . . ? C24 C23 C22 121.8(5) . . ? C24 C23 S2 118.2(4) . . ? C22 C23 S2 120.0(4) . . ? C23 C24 C25 119.4(5) . . ? C20 C25 C24 118.2(5) . . ? O4 C26 N2 119.2(5) . . ? O4 C26 C27 123.0(5) . . ? N2 C26 C27 117.8(4) . . ? C26 C27 C28 118.7(4) . . ? C29 C28 C27 111.4(4) . . ? C29 C28 C31 114.8(4) . . ? C27 C28 C31 107.3(4) . . ? N2 C30 C29 112.0(4) . . ? C36 C31 C32 118.2(5) . . ? C36 C31 C28 117.5(5) . . ? C32 C31 C28 124.1(5) . . ? C33 C32 C31 120.2(5) . . ? C32 C33 C34 120.9(5) . . ? C33 C34 C35 118.3(5) . . ? C36 C35 C34 120.3(6) . . ? C35 C36 C31 122.1(6) . . ? C15 C16 C18 117.0(5) . . ? C15 C16 C17 111.8(4) . . ? C18 C16 C17 109.9(5) . . ? C19B C18 C19A 74.0(10) . . ? C19B C18 C16 118.8(10) . . ? C19A C18 C16 131.2(8) . . ? C28 C29 C30 109.4(4) . . ? C28 C29 C37 114.2(5) . . ? C30 C29 C37 111.2(4) . . ? C38A C37 C38B 104.6(9) . . ? C38A C37 C29 118.1(7) . . ? C38B C37 C29 115.2(6) . . ? C13 N1 C17 125.3(4) . . ? C13 N1 S1 117.5(3) . . ? C17 N1 S1 117.2(3) . . ? C26 N2 C30 123.0(4) . . ? C26 N2 S2 118.2(3) . . ? C30 N2 S2 118.0(3) . . ? O2 S1 O1 118.7(2) . . ? O2 S1 N1 109.7(2) . . ? O1 S1 N1 104.2(2) . . ? O2 S1 C5 109.2(2) . . ? O1 S1 C5 108.9(3) . . ? N1 S1 C5 105.1(2) . . ? O6 S2 O5 119.1(2) . . ? O6 S2 N2 110.2(2) . . ? O5 S2 N2 105.1(2) . . ? O6 S2 C23 109.4(2) . . ? O5 S2 C23 108.1(2) . . ? N2 S2 C23 103.8(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.927 _refine_diff_density_min -1.456 _refine_diff_density_rms 0.071