data_oli23 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H21 Br N2 O3 S2' _chemical_formula_sum 'C19 H21 Br N2 O3 S2' _chemical_formula_weight 469.41 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 Orthorhombic _symmetry_space_group_name_H-M 'P 2(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 9.3682(9) _cell_length_b 12.3105(12) _cell_length_c 18.1311(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2091.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used 8751 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 2.187 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.4394 _exptl_absorpt_correction_T_max 0.8620 _exptl_absorpt_process_details 'HKL Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(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 'KappaCCD' _diffrn_measurement_method 'CCD phi and omega scans' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30418 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0302 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 27.5 _reflns_number_total 4776 _reflns_number_gt 4340 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXTL v5.1 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXTL v5.1 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL v5.1 (Sheldrick, 1997)' _computing_publication_material 'SHELXTL v5.1 (Sheldrick, 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^)+(0.0420P)^2^+2.9979P] 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 riding _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 0.020(10) _refine_ls_number_reflns 4776 _refine_ls_number_parameters 247 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1075 _refine_ls_wR_factor_gt 0.1031 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.008 _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 0.40327(7) 0.68463(6) 0.05566(2) 0.0798(2) Uani 1 1 d . . . S1 S 0.52253(11) 0.94906(8) 0.60665(6) 0.0426(2) Uani 1 1 d . . . C1 C 0.4183(4) 0.9116(3) 0.67542(18) 0.0302(7) Uani 1 1 d . . . S2 S 0.39535(10) 1.00065(7) 0.74866(5) 0.03682(19) Uani 1 1 d . . . C3 C 0.2543(4) 0.9214(3) 0.7902(2) 0.0327(7) Uani 1 1 d . . . H3A H 0.2643 0.9208 0.8446 0.039 Uiso 1 1 calc R . . H3B H 0.1598 0.9521 0.7774 0.039 Uiso 1 1 calc R . . C4 C 0.2696(3) 0.8065(3) 0.75917(16) 0.0259(6) Uani 1 1 d . . . H4 H 0.1715 0.7773 0.7499 0.031 Uiso 1 1 calc R . . N5 N 0.3431(3) 0.8171(2) 0.68669(14) 0.0263(5) Uani 1 1 d . . . O6 O 0.2283(3) 0.6637(2) 0.65300(14) 0.0388(6) Uani 1 1 d . . . C6 C 0.3132(3) 0.7332(3) 0.63528(18) 0.0283(6) Uani 1 1 d . . . C7 C 0.3860(3) 0.7320(3) 0.56154(16) 0.0285(6) Uani 1 1 d . . . H7A H 0.4908 0.7301 0.5686 0.034 Uiso 1 1 calc R . . H7B H 0.3619 0.7990 0.5340 0.034 Uiso 1 1 calc R . . C8 C 0.3384(4) 0.6322(3) 0.51718(17) 0.0285(7) Uani 1 1 d . . . H8 H 0.2320 0.6260 0.5181 0.034 Uiso 1 1 calc R . . C9 C 0.4059(4) 0.5260(3) 0.54365(18) 0.0367(8) Uani 1 1 d . . . H9A H 0.4258 0.5287 0.5972 0.044 Uiso 1 1 calc R . . H9B H 0.3425 0.4635 0.5333 0.044 Uiso 1 1 calc R . . C10 C 0.5437(4) 0.5176(3) 0.49963(19) 0.0365(8) Uani 1 1 d . . . H10A H 0.6236 0.5523 0.5265 0.044 Uiso 1 1 calc R . . H10B H 0.5682 0.4407 0.4900 0.044 Uiso 1 1 calc R . . O11 O 0.5829(3) 0.5736(2) 0.37244(13) 0.0408(6) Uani 1 1 d . . . C11 C 0.5138(3) 0.5767(3) 0.42846(17) 0.0296(7) Uani 1 1 d . . . N12 N 0.3899(3) 0.6383(2) 0.43958(14) 0.0270(5) Uani 1 1 d . . . O13 O 0.2526(3) 0.7857(2) 0.41446(14) 0.0405(6) Uani 1 1 d . . . C13 C 0.3287(3) 0.7131(3) 0.39121(18) 0.0284(6) Uani 1 1 d . . . C14 C 0.3527(3) 0.7001(3) 0.31029(17) 0.0276(7) Uani 1 1 d . . . C15 C 0.3724(3) 0.7947(3) 0.2696(2) 0.0340(7) Uani 1 1 d . . . H15 H 0.3767 0.8628 0.2942 0.041 Uiso 1 1 calc R . . C16 C 0.3858(4) 0.7908(3) 0.1936(2) 0.0384(8) Uani 1 1 d . . . H16 H 0.3990 0.8553 0.1657 0.046 Uiso 1 1 calc R . . C17 C 0.3796(4) 0.6915(4) 0.15957(18) 0.0414(9) Uani 1 1 d . . . C18 C 0.3566(4) 0.5958(4) 0.1981(2) 0.0403(9) Uani 1 1 d . . . H18 H 0.3503 0.5283 0.1729 0.048 Uiso 1 1 calc R . . C19 C 0.3432(4) 0.6005(3) 0.27408(19) 0.0326(7) Uani 1 1 d . . . H19 H 0.3274 0.5359 0.3015 0.039 Uiso 1 1 calc R . . C20 C 0.3486(4) 0.7252(3) 0.80953(18) 0.0295(7) Uani 1 1 d . . . H20 H 0.3624 0.6571 0.7804 0.035 Uiso 1 1 calc R . . C21 C 0.4953(4) 0.7626(3) 0.8343(2) 0.0428(9) Uani 1 1 d . . . H21A H 0.5402 0.7054 0.8638 0.064 Uiso 1 1 calc R . . H21B H 0.4859 0.8286 0.8641 0.064 Uiso 1 1 calc R . . H21C H 0.5544 0.7778 0.7910 0.064 Uiso 1 1 calc R . . C22 C 0.2542(4) 0.6965(3) 0.87530(19) 0.0413(8) Uani 1 1 d . . . H22A H 0.1627 0.6682 0.8576 0.062 Uiso 1 1 calc R . . H22B H 0.2377 0.7617 0.9051 0.062 Uiso 1 1 calc R . . H22C H 0.3018 0.6412 0.9054 0.062 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 Br1 0.0896(4) 0.1260(5) 0.02394(17) 0.0030(2) -0.0056(2) -0.0608(4) S1 0.0448(5) 0.0353(5) 0.0476(5) -0.0047(4) 0.0141(4) -0.0135(4) C1 0.0284(15) 0.0276(16) 0.0344(16) -0.0033(13) -0.0012(13) -0.0020(13) S2 0.0396(4) 0.0283(4) 0.0425(4) -0.0095(4) 0.0031(4) -0.0036(4) C3 0.0356(17) 0.0266(16) 0.0360(17) -0.0048(13) 0.0055(14) 0.0033(14) C4 0.0242(14) 0.0281(15) 0.0255(14) -0.0030(12) 0.0021(11) 0.0017(12) N5 0.0254(12) 0.0277(13) 0.0258(12) -0.0021(11) -0.0012(10) -0.0017(11) O6 0.0461(14) 0.0379(14) 0.0323(12) -0.0075(10) 0.0079(11) -0.0149(11) C6 0.0284(15) 0.0297(16) 0.0269(15) -0.0039(13) -0.0016(12) -0.0046(13) C7 0.0316(15) 0.0291(15) 0.0249(14) -0.0034(12) 0.0018(13) -0.0069(13) C8 0.0310(15) 0.0304(16) 0.0240(15) 0.0000(12) 0.0037(12) -0.0051(13) C9 0.048(2) 0.0334(18) 0.0293(16) 0.0001(13) 0.0031(16) -0.0037(15) C10 0.043(2) 0.0345(19) 0.0316(17) 0.0022(14) -0.0015(14) 0.0081(15) O11 0.0341(13) 0.0524(16) 0.0358(13) 0.0033(11) 0.0081(11) 0.0095(12) C11 0.0296(15) 0.0307(16) 0.0284(16) -0.0004(12) -0.0003(12) -0.0026(13) N12 0.0261(12) 0.0321(13) 0.0228(11) -0.0010(10) 0.0015(11) -0.0008(11) O13 0.0412(13) 0.0428(14) 0.0376(13) -0.0049(11) 0.0027(11) 0.0153(12) C13 0.0241(14) 0.0308(16) 0.0302(15) -0.0021(13) -0.0001(13) -0.0008(12) C14 0.0236(14) 0.0316(17) 0.0277(15) 0.0006(13) 0.0014(11) 0.0036(12) C15 0.0282(16) 0.0353(18) 0.0386(17) 0.0050(14) -0.0015(13) 0.0032(13) C16 0.0303(17) 0.048(2) 0.0369(17) 0.0183(16) -0.0057(15) -0.0057(16) C17 0.0332(18) 0.067(3) 0.0237(15) 0.0075(16) -0.0036(13) -0.0131(18) C18 0.0325(18) 0.054(2) 0.0340(18) -0.0096(17) -0.0014(14) -0.0083(16) C19 0.0358(17) 0.0305(17) 0.0315(16) 0.0018(13) -0.0015(14) -0.0022(14) C20 0.0314(16) 0.0318(17) 0.0253(15) -0.0048(13) -0.0017(12) 0.0043(13) C21 0.0380(19) 0.044(2) 0.047(2) -0.0020(17) -0.0124(17) 0.0081(16) C22 0.045(2) 0.049(2) 0.0296(17) 0.0028(16) 0.0014(15) 0.0092(18) _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 C17 1.899(3) . yes S1 C1 1.649(3) . yes C1 N5 1.375(4) . yes C1 S2 1.735(3) . yes S2 C3 1.807(4) . yes C3 C4 1.530(4) . yes C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 N5 1.489(4) . yes C4 C20 1.543(5) . yes C4 H4 1.0000 . ? N5 C6 1.419(4) . yes O6 C6 1.212(4) . yes C6 C7 1.501(4) . yes C7 C8 1.535(4) . yes C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 N12 1.489(4) . yes C8 C9 1.529(5) . yes C8 H8 1.0000 . ? C9 C10 1.521(5) . yes C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.507(5) . yes C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O11 C11 1.205(4) . yes C11 N12 1.401(4) . yes N12 C13 1.395(4) . yes O13 C13 1.219(4) . yes C13 C14 1.493(4) . yes C14 C15 1.391(5) . yes C14 C19 1.394(5) . yes C15 C16 1.385(5) . yes C15 H15 0.9500 . ? C16 C17 1.370(6) . yes C16 H16 0.9500 . ? C17 C18 1.387(6) . yes C18 C19 1.384(5) . yes C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.517(5) . yes C20 C22 1.526(5) . yes C20 H20 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? 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 N5 C1 S1 130.7(2) . . yes N5 C1 S2 110.9(2) . . yes S1 C1 S2 118.36(19) . . yes C1 S2 C3 93.93(16) . . yes C4 C3 S2 106.1(2) . . yes C4 C3 H3A 110.5 . . ? S2 C3 H3A 110.5 . . ? C4 C3 H3B 110.5 . . ? S2 C3 H3B 110.5 . . ? H3A C3 H3B 108.7 . . ? N5 C4 C3 106.6(3) . . yes N5 C4 C20 110.9(2) . . yes C3 C4 C20 115.2(3) . . yes N5 C4 H4 107.9 . . ? C3 C4 H4 107.9 . . ? C20 C4 H4 107.9 . . ? C1 N5 C6 128.2(3) . . yes C1 N5 C4 116.3(3) . . yes C6 N5 C4 115.1(3) . . yes O6 C6 N5 118.0(3) . . yes O6 C6 C7 121.8(3) . . yes N5 C6 C7 120.1(3) . . yes C6 C7 C8 110.0(3) . . yes C6 C7 H7A 109.7 . . ? C8 C7 H7A 109.7 . . ? C6 C7 H7B 109.7 . . ? C8 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? N12 C8 C9 101.9(3) . . yes N12 C8 C7 111.2(3) . . yes C9 C8 C7 113.6(3) . . yes N12 C8 H8 110.0 . . ? C9 C8 H8 110.0 . . ? C7 C8 H8 110.0 . . ? C10 C9 C8 104.1(3) . . yes C10 C9 H9A 110.9 . . ? C8 C9 H9A 110.9 . . ? C10 C9 H9B 110.9 . . ? C8 C9 H9B 110.9 . . ? H9A C9 H9B 109.0 . . ? C11 C10 C9 105.0(3) . . yes C11 C10 H10A 110.7 . . ? C9 C10 H10A 110.7 . . ? C11 C10 H10B 110.7 . . ? C9 C10 H10B 110.7 . . ? H10A C10 H10B 108.8 . . ? O11 C11 N12 125.7(3) . . yes O11 C11 C10 127.3(3) . . yes N12 C11 C10 107.0(3) . . yes C13 N12 C11 127.4(3) . . yes C13 N12 C8 119.6(3) . . yes C11 N12 C8 112.1(3) . . yes O13 C13 N12 120.5(3) . . yes O13 C13 C14 120.4(3) . . yes N12 C13 C14 119.0(3) . . yes C15 C14 C19 119.7(3) . . yes C15 C14 C13 116.9(3) . . yes C19 C14 C13 123.2(3) . . yes C16 C15 C14 120.7(3) . . yes C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C17 C16 C15 118.4(3) . . yes C17 C16 H16 120.8 . . ? C15 C16 H16 120.8 . . ? C16 C17 C18 122.5(3) . . yes C16 C17 Br1 118.8(3) . . yes C18 C17 Br1 118.7(3) . . yes C17 C18 C19 118.6(4) . . yes C17 C18 H18 120.7 . . ? C19 C18 H18 120.7 . . ? C18 C19 C14 120.0(3) . . yes C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C21 C20 C22 111.3(3) . . yes C21 C20 C4 114.4(3) . . yes C22 C20 C4 109.5(3) . . yes C21 C20 H20 107.1 . . ? C22 C20 H20 107.1 . . ? C4 C20 H20 107.1 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? 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 N5 C1 S2 C3 -9.9(3) . . . . ? S1 C1 S2 C3 170.7(2) . . . . ? C1 S2 C3 C4 20.7(3) . . . . ? S2 C3 C4 N5 -25.2(3) . . . . ? S2 C3 C4 C20 98.4(3) . . . . ? S1 C1 N5 C6 -13.0(5) . . . . ? S2 C1 N5 C6 167.7(3) . . . . ? S1 C1 N5 C4 174.5(3) . . . . ? S2 C1 N5 C4 -4.7(3) . . . . ? C3 C4 N5 C1 20.2(4) . . . . ? C20 C4 N5 C1 -106.0(3) . . . . ? C3 C4 N5 C6 -153.3(3) . . . . ? C20 C4 N5 C6 80.5(3) . . . . ? C1 N5 C6 O6 -169.9(3) . . . . ? C4 N5 C6 O6 2.7(4) . . . . ? C1 N5 C6 C7 10.3(5) . . . . ? C4 N5 C6 C7 -177.1(3) . . . . ? O6 C6 C7 C8 -1.1(5) . . . . ? N5 C6 C7 C8 178.7(3) . . . . ? C6 C7 C8 N12 170.6(3) . . . . ? C6 C7 C8 C9 -75.2(3) . . . . ? N12 C8 C9 C10 30.6(3) . . . . ? C7 C8 C9 C10 -89.0(3) . . . . ? C8 C9 C10 C11 -28.8(4) . . . . ? C9 C10 C11 O11 -165.4(3) . . . . ? C9 C10 C11 N12 15.4(4) . . . . ? O11 C11 N12 C13 -5.2(5) . . . . ? C10 C11 N12 C13 174.0(3) . . . . ? O11 C11 N12 C8 -174.5(3) . . . . ? C10 C11 N12 C8 4.7(4) . . . . ? C9 C8 N12 C13 167.3(3) . . . . ? C7 C8 N12 C13 -71.4(4) . . . . ? C9 C8 N12 C11 -22.5(3) . . . . ? C7 C8 N12 C11 98.8(3) . . . . ? C11 N12 C13 O13 -155.5(3) . . . . ? C8 N12 C13 O13 13.0(5) . . . . ? C11 N12 C13 C14 27.0(5) . . . . ? C8 N12 C13 C14 -164.4(3) . . . . ? O13 C13 C14 C15 40.8(4) . . . . ? N12 C13 C14 C15 -141.8(3) . . . . ? O13 C13 C14 C19 -133.2(4) . . . . ? N12 C13 C14 C19 44.3(5) . . . . ? C19 C14 C15 C16 -1.5(5) . . . . ? C13 C14 C15 C16 -175.7(3) . . . . ? C14 C15 C16 C17 -0.2(5) . . . . ? C15 C16 C17 C18 1.8(6) . . . . ? C15 C16 C17 Br1 -178.2(3) . . . . ? C16 C17 C18 C19 -1.7(6) . . . . ? Br1 C17 C18 C19 178.3(3) . . . . ? C17 C18 C19 C14 0.0(5) . . . . ? C15 C14 C19 C18 1.5(5) . . . . ? C13 C14 C19 C18 175.4(3) . . . . ? N5 C4 C20 C21 67.0(4) . . . . ? C3 C4 C20 C21 -54.3(4) . . . . ? N5 C4 C20 C22 -167.2(3) . . . . ? C3 C4 C20 C22 71.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.546 _refine_diff_density_min -1.180 _refine_diff_density_rms 0.065