data_sa1001 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H26 Br N O2' _chemical_formula_sum 'C28 H26 Br N O2' _chemical_formula_weight 488.41 _chemical_absolute_configuration ad 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' '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 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 23.306(7) _cell_length_b 5.8518(19) _cell_length_c 17.515(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.215(5) _cell_angle_gamma 90.00 _cell_volume 2388.2(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4008 _cell_measurement_theta_min 1.16 _cell_measurement_theta_max 27.46 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.358 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1008 _exptl_absorpt_coefficient_mu 1.746 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5206 _exptl_absorpt_correction_T_max 0.8179 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14599 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.0452 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 27.45 _reflns_number_total 5303 _reflns_number_gt 5015 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (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^)+(0.0470P)^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 -0.005(8) _refine_ls_number_reflns 5303 _refine_ls_number_parameters 292 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1078 _refine_ls_wR_factor_gt 0.0973 _refine_ls_goodness_of_fit_ref 1.193 _refine_ls_restrained_S_all 1.192 _refine_ls_shift/su_max 0.000 _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 0.029964(12) 0.68961(8) 0.13746(2) 0.05431(13) Uani 1 1 d . . . O1 O 0.24970(9) 0.7223(5) 0.07449(13) 0.0475(6) Uani 1 1 d . . . O2 O 0.33334(9) 0.5627(4) 0.11711(11) 0.0350(5) Uani 1 1 d . . . N1 N 0.25084(10) 0.4412(4) 0.16501(12) 0.0291(5) Uani 1 1 d . . . C1 C 0.25071(12) -0.0646(5) 0.29581(15) 0.0301(6) Uani 1 1 d . . . H1A H 0.2419 -0.2044 0.2649 0.036 Uiso 1 1 calc R . . C2 C 0.23822(12) 0.1439(5) 0.24551(14) 0.0285(6) Uani 1 1 d . . . C3 C 0.18270(12) 0.2405(5) 0.22702(15) 0.0288(6) Uani 1 1 d . . . C4 C 0.12628(11) 0.1866(7) 0.24727(15) 0.0353(6) Uani 1 1 d . . . H4A H 0.1189 0.0593 0.2792 0.042 Uiso 1 1 calc R . . C5 C 0.08172(13) 0.3212(6) 0.22010(18) 0.0400(7) Uani 1 1 d . . . H5A H 0.0434 0.2856 0.2331 0.048 Uiso 1 1 calc R . . C6 C 0.09262(13) 0.5094(6) 0.17352(18) 0.0372(7) Uani 1 1 d . . . C7 C 0.14749(12) 0.5704(5) 0.15185(17) 0.0330(6) Uani 1 1 d . . . H7A H 0.1545 0.7004 0.1209 0.040 Uiso 1 1 calc R . . C8 C 0.19164(12) 0.4286(5) 0.17832(14) 0.0288(6) Uani 1 1 d . . . C9 C 0.27753(12) 0.2647(5) 0.20688(15) 0.0300(6) Uani 1 1 d . . . H9A H 0.3176 0.2345 0.2079 0.036 Uiso 1 1 calc R . . C10 C 0.21385(12) -0.0713(5) 0.36666(15) 0.0283(5) Uani 1 1 d . . . C11 C 0.18026(12) -0.2617(5) 0.38123(17) 0.0357(7) Uani 1 1 d . . . H11A H 0.1794 -0.3856 0.3462 0.043 Uiso 1 1 calc R . . C12 C 0.14750(13) -0.2720(6) 0.44766(18) 0.0440(8) Uani 1 1 d . . . H12A H 0.1245 -0.4023 0.4573 0.053 Uiso 1 1 calc R . . C13 C 0.14891(15) -0.0925(6) 0.49874(18) 0.0452(8) Uani 1 1 d . . . H13A H 0.1268 -0.0997 0.5436 0.054 Uiso 1 1 calc R . . C14 C 0.18230(14) 0.0974(6) 0.48508(17) 0.0420(8) Uani 1 1 d . . . H14A H 0.1833 0.2201 0.5206 0.050 Uiso 1 1 calc R . . C15 C 0.21469(13) 0.1091(5) 0.41888(16) 0.0348(6) Uani 1 1 d . . . H15A H 0.2374 0.2405 0.4094 0.042 Uiso 1 1 calc R . . C16 C 0.31329(12) -0.0740(5) 0.31954(15) 0.0313(6) Uani 1 1 d . . . H16A H 0.3287 0.0526 0.3470 0.038 Uiso 1 1 calc R . . C17 C 0.34810(13) -0.2460(5) 0.30478(16) 0.0343(7) Uani 1 1 d . . . H17A H 0.3326 -0.3636 0.2731 0.041 Uiso 1 1 calc R . . C18 C 0.40816(13) -0.2778(7) 0.33144(15) 0.0378(7) Uani 1 1 d . . . C19 C 0.43796(15) -0.1108(7) 0.37433(19) 0.0460(8) Uani 1 1 d . . . H19A H 0.4202 0.0318 0.3845 0.055 Uiso 1 1 calc R . . C20 C 0.49275(16) -0.1534(8) 0.4016(2) 0.0548(10) Uani 1 1 d . . . H20A H 0.5124 -0.0393 0.4306 0.066 Uiso 1 1 calc R . . C21 C 0.51978(15) -0.3595(8) 0.3875(2) 0.0584(13) Uani 1 1 d . . . H21A H 0.5573 -0.3879 0.4077 0.070 Uiso 1 1 calc R . . C22 C 0.49190(16) -0.5222(7) 0.3442(2) 0.0547(10) Uani 1 1 d . . . H22A H 0.5103 -0.6632 0.3336 0.066 Uiso 1 1 calc R . . C23 C 0.43661(15) -0.4807(7) 0.3159(2) 0.0459(8) Uani 1 1 d . . . H23A H 0.4179 -0.5935 0.2853 0.055 Uiso 1 1 calc R . . C24 C 0.27676(13) 0.5907(5) 0.11397(16) 0.0320(6) Uani 1 1 d . . . C25 C 0.37067(11) 0.6822(7) 0.06146(15) 0.0340(6) Uani 1 1 d . . . C26 C 0.36630(17) 0.9394(6) 0.0705(2) 0.0501(9) Uani 1 1 d . . . H26A H 0.3736 0.9806 0.1240 0.075 Uiso 1 1 calc R . . H26B H 0.3277 0.9899 0.0548 0.075 Uiso 1 1 calc R . . H26C H 0.3948 1.0138 0.0384 0.075 Uiso 1 1 calc R . . C27 C 0.35399(16) 0.6012(6) -0.01807(18) 0.0471(8) Uani 1 1 d . . . H27A H 0.3534 0.4338 -0.0191 0.071 Uiso 1 1 calc R . . H27B H 0.3820 0.6574 -0.0546 0.071 Uiso 1 1 calc R . . H27C H 0.3158 0.6600 -0.0320 0.071 Uiso 1 1 calc R . . C28 C 0.42952(14) 0.5976(7) 0.0847(2) 0.0495(9) Uani 1 1 d . . . H28A H 0.4377 0.6391 0.1380 0.074 Uiso 1 1 calc R . . H28B H 0.4582 0.6677 0.0519 0.074 Uiso 1 1 calc R . . H28C H 0.4310 0.4311 0.0792 0.074 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 0.03054(16) 0.0584(2) 0.0739(2) 0.0185(2) -0.00181(14) 0.00991(16) O1 0.0321(11) 0.0534(16) 0.0571(12) 0.0252(13) 0.0046(9) 0.0053(12) O2 0.0271(10) 0.0438(12) 0.0341(10) 0.0076(9) 0.0037(8) 0.0007(9) N1 0.0242(12) 0.0329(12) 0.0303(11) 0.0030(10) 0.0030(9) 0.0012(10) C1 0.0321(15) 0.0272(14) 0.0310(13) -0.0005(12) 0.0001(11) 0.0010(11) C2 0.0286(13) 0.0302(17) 0.0265(11) -0.0019(11) 0.0010(10) 0.0013(11) C3 0.0288(13) 0.0304(18) 0.0270(12) -0.0008(11) -0.0001(10) -0.0008(11) C4 0.0323(13) 0.0362(14) 0.0374(13) 0.0057(16) 0.0028(10) -0.0013(16) C5 0.0251(15) 0.0478(19) 0.0472(17) 0.0087(15) 0.0014(12) -0.0007(13) C6 0.0314(16) 0.0391(17) 0.0410(16) 0.0011(14) -0.0018(12) 0.0043(13) C7 0.0302(15) 0.0350(15) 0.0337(14) 0.0046(12) -0.0009(11) 0.0021(12) C8 0.0278(14) 0.0330(15) 0.0257(12) -0.0024(11) 0.0015(10) -0.0002(11) C9 0.0246(13) 0.0348(15) 0.0305(13) -0.0007(11) -0.0007(10) 0.0055(11) C10 0.0272(14) 0.0297(13) 0.0279(12) 0.0024(11) -0.0029(10) 0.0043(11) C11 0.0362(15) 0.0306(18) 0.0405(15) 0.0017(12) 0.0034(12) 0.0028(12) C12 0.0389(16) 0.042(2) 0.0514(17) 0.0145(16) 0.0054(13) 0.0019(15) C13 0.045(2) 0.054(2) 0.0367(15) 0.0100(16) 0.0095(14) 0.0129(16) C14 0.0475(19) 0.0460(18) 0.0324(14) -0.0048(14) 0.0002(13) 0.0108(15) C15 0.0350(15) 0.0351(15) 0.0342(14) -0.0005(12) -0.0006(12) 0.0038(12) C16 0.0287(15) 0.0352(15) 0.0298(13) 0.0015(12) -0.0006(11) -0.0001(12) C17 0.0351(15) 0.0356(18) 0.0320(13) 0.0011(12) -0.0017(11) 0.0035(12) C18 0.0354(15) 0.047(2) 0.0309(13) 0.0051(14) 0.0042(11) 0.0063(15) C19 0.0386(19) 0.053(2) 0.0461(18) -0.0016(17) -0.0005(14) 0.0072(16) C20 0.039(2) 0.084(3) 0.0411(18) 0.002(2) -0.0045(15) 0.0030(19) C21 0.0328(17) 0.089(4) 0.0538(19) 0.026(2) 0.0038(15) 0.015(2) C22 0.041(2) 0.058(2) 0.065(2) 0.024(2) 0.0129(18) 0.0161(18) C23 0.0424(19) 0.045(2) 0.0502(19) 0.0066(16) 0.0086(15) 0.0126(16) C24 0.0302(15) 0.0358(15) 0.0303(13) 0.0011(12) 0.0046(11) -0.0005(12) C25 0.0329(13) 0.0327(14) 0.0369(13) 0.0037(16) 0.0094(10) -0.0026(17) C26 0.049(2) 0.0325(18) 0.070(2) -0.0029(17) 0.0133(18) -0.0029(15) C27 0.054(2) 0.0492(19) 0.0386(16) 0.0029(14) 0.0085(15) -0.0074(16) C28 0.0301(17) 0.059(2) 0.060(2) 0.0140(17) 0.0091(15) 0.0038(15) _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 C6 1.899(3) . ? O1 C24 1.204(4) . ? O2 C24 1.329(4) . ? O2 C25 1.494(3) . ? N1 C24 1.397(4) . ? N1 C9 1.404(4) . ? N1 C8 1.406(3) . ? C1 C16 1.509(4) . ? C1 C10 1.525(4) . ? C1 C2 1.530(4) . ? C1 H1A 1.0000 . ? C2 C9 1.350(4) . ? C2 C3 1.442(4) . ? C3 C4 1.405(4) . ? C3 C8 1.411(4) . ? C4 C5 1.380(4) . ? C4 H4A 0.9500 . ? C5 C6 1.397(5) . ? C5 H5A 0.9500 . ? C6 C7 1.388(4) . ? C7 C8 1.394(4) . ? C7 H7A 0.9500 . ? C9 H9A 0.9500 . ? C10 C11 1.388(4) . ? C10 C15 1.397(4) . ? C11 C12 1.406(4) . ? C11 H11A 0.9500 . ? C12 C13 1.380(5) . ? C12 H12A 0.9500 . ? C13 C14 1.381(5) . ? C13 H13A 0.9500 . ? C14 C15 1.398(4) . ? C14 H14A 0.9500 . ? C15 H15A 0.9500 . ? C16 C17 1.322(4) . ? C16 H16A 0.9500 . ? C17 C18 1.478(4) . ? C17 H17A 0.9500 . ? C18 C23 1.390(5) . ? C18 C19 1.407(5) . ? C19 C20 1.377(5) . ? C19 H19A 0.9500 . ? C20 C21 1.385(6) . ? C20 H20A 0.9500 . ? C21 C22 1.373(6) . ? C21 H21A 0.9500 . ? C22 C23 1.392(5) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C25 C28 1.506(4) . ? C25 C27 1.514(4) . ? C25 C26 1.517(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 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 C24 O2 C25 120.4(2) . . ? C24 N1 C9 127.0(2) . . ? C24 N1 C8 125.3(2) . . ? C9 N1 C8 107.5(2) . . ? C16 C1 C10 109.4(2) . . ? C16 C1 C2 111.0(2) . . ? C10 C1 C2 112.7(2) . . ? C16 C1 H1A 107.8 . . ? C10 C1 H1A 107.8 . . ? C2 C1 H1A 107.8 . . ? C9 C2 C3 107.3(2) . . ? C9 C2 C1 125.7(3) . . ? C3 C2 C1 126.9(2) . . ? C4 C3 C8 118.6(3) . . ? C4 C3 C2 134.1(3) . . ? C8 C3 C2 107.3(2) . . ? C5 C4 C3 119.1(3) . . ? C5 C4 H4A 120.4 . . ? C3 C4 H4A 120.4 . . ? C4 C5 C6 120.4(3) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C7 C6 C5 122.8(3) . . ? C7 C6 Br1 118.2(2) . . ? C5 C6 Br1 119.0(2) . . ? C6 C7 C8 115.7(3) . . ? C6 C7 H7A 122.1 . . ? C8 C7 H7A 122.1 . . ? C7 C8 N1 129.3(3) . . ? C7 C8 C3 123.2(3) . . ? N1 C8 C3 107.4(2) . . ? C2 C9 N1 110.4(2) . . ? C2 C9 H9A 124.8 . . ? N1 C9 H9A 124.8 . . ? C11 C10 C15 119.1(3) . . ? C11 C10 C1 120.0(3) . . ? C15 C10 C1 120.9(3) . . ? C10 C11 C12 120.3(3) . . ? C10 C11 H11A 119.9 . . ? C12 C11 H11A 119.9 . . ? C13 C12 C11 119.9(3) . . ? C13 C12 H12A 120.1 . . ? C11 C12 H12A 120.1 . . ? C12 C13 C14 120.4(3) . . ? C12 C13 H13A 119.8 . . ? C14 C13 H13A 119.8 . . ? C13 C14 C15 119.9(3) . . ? C13 C14 H14A 120.0 . . ? C15 C14 H14A 120.0 . . ? C10 C15 C14 120.4(3) . . ? C10 C15 H15A 119.8 . . ? C14 C15 H15A 119.8 . . ? C17 C16 C1 124.6(3) . . ? C17 C16 H16A 117.7 . . ? C1 C16 H16A 117.7 . . ? C16 C17 C18 128.0(3) . . ? C16 C17 H17A 116.0 . . ? C18 C17 H17A 116.0 . . ? C23 C18 C19 117.8(3) . . ? C23 C18 C17 119.9(3) . . ? C19 C18 C17 122.3(3) . . ? C20 C19 C18 120.2(4) . . ? C20 C19 H19A 119.9 . . ? C18 C19 H19A 119.9 . . ? C19 C20 C21 121.2(4) . . ? C19 C20 H20A 119.4 . . ? C21 C20 H20A 119.4 . . ? C22 C21 C20 119.4(3) . . ? C22 C21 H21A 120.3 . . ? C20 C21 H21A 120.3 . . ? C21 C22 C23 120.0(4) . . ? C21 C22 H22A 120.0 . . ? C23 C22 H22A 120.0 . . ? C18 C23 C22 121.4(4) . . ? C18 C23 H23A 119.3 . . ? C22 C23 H23A 119.3 . . ? O1 C24 O2 127.6(3) . . ? O1 C24 N1 122.6(3) . . ? O2 C24 N1 109.8(3) . . ? O2 C25 C28 102.1(3) . . ? O2 C25 C27 108.2(3) . . ? C28 C25 C27 111.1(3) . . ? O2 C25 C26 110.8(3) . . ? C28 C25 C26 111.1(3) . . ? C27 C25 C26 112.9(3) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 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 C16 C1 C2 C9 19.6(4) . . . . ? C10 C1 C2 C9 142.7(3) . . . . ? C16 C1 C2 C3 -164.1(2) . . . . ? C10 C1 C2 C3 -41.0(4) . . . . ? C9 C2 C3 C4 178.1(3) . . . . ? C1 C2 C3 C4 1.2(5) . . . . ? C9 C2 C3 C8 -2.3(3) . . . . ? C1 C2 C3 C8 -179.2(2) . . . . ? C8 C3 C4 C5 -1.1(4) . . . . ? C2 C3 C4 C5 178.5(3) . . . . ? C3 C4 C5 C6 -0.5(5) . . . . ? C4 C5 C6 C7 0.4(5) . . . . ? C4 C5 C6 Br1 180.0(3) . . . . ? C5 C6 C7 C8 1.2(5) . . . . ? Br1 C6 C7 C8 -178.4(2) . . . . ? C6 C7 C8 N1 178.4(3) . . . . ? C6 C7 C8 C3 -2.9(4) . . . . ? C24 N1 C8 C7 -7.5(5) . . . . ? C9 N1 C8 C7 177.6(3) . . . . ? C24 N1 C8 C3 173.6(2) . . . . ? C9 N1 C8 C3 -1.3(3) . . . . ? C4 C3 C8 C7 2.9(4) . . . . ? C2 C3 C8 C7 -176.8(3) . . . . ? C4 C3 C8 N1 -178.1(3) . . . . ? C2 C3 C8 N1 2.2(3) . . . . ? C3 C2 C9 N1 1.5(3) . . . . ? C1 C2 C9 N1 178.4(2) . . . . ? C24 N1 C9 C2 -175.0(3) . . . . ? C8 N1 C9 C2 -0.2(3) . . . . ? C16 C1 C10 C11 -111.5(3) . . . . ? C2 C1 C10 C11 124.5(3) . . . . ? C16 C1 C10 C15 66.4(3) . . . . ? C2 C1 C10 C15 -57.6(4) . . . . ? C15 C10 C11 C12 0.1(4) . . . . ? C1 C10 C11 C12 178.1(3) . . . . ? C10 C11 C12 C13 -0.2(5) . . . . ? C11 C12 C13 C14 0.0(5) . . . . ? C12 C13 C14 C15 0.4(5) . . . . ? C11 C10 C15 C14 0.3(4) . . . . ? C1 C10 C15 C14 -177.7(3) . . . . ? C13 C14 C15 C10 -0.5(5) . . . . ? C10 C1 C16 C17 113.5(3) . . . . ? C2 C1 C16 C17 -121.5(3) . . . . ? C1 C16 C17 C18 -174.2(3) . . . . ? C16 C17 C18 C23 174.0(3) . . . . ? C16 C17 C18 C19 -4.4(5) . . . . ? C23 C18 C19 C20 -2.1(5) . . . . ? C17 C18 C19 C20 176.3(3) . . . . ? C18 C19 C20 C21 0.1(5) . . . . ? C19 C20 C21 C22 1.5(5) . . . . ? C20 C21 C22 C23 -1.0(5) . . . . ? C19 C18 C23 C22 2.5(5) . . . . ? C17 C18 C23 C22 -175.9(3) . . . . ? C21 C22 C23 C18 -1.0(5) . . . . ? C25 O2 C24 O1 -7.5(5) . . . . ? C25 O2 C24 N1 172.7(3) . . . . ? C9 N1 C24 O1 172.2(3) . . . . ? C8 N1 C24 O1 -1.7(5) . . . . ? C9 N1 C24 O2 -8.0(4) . . . . ? C8 N1 C24 O2 178.1(3) . . . . ? C24 O2 C25 C28 -178.6(3) . . . . ? C24 O2 C25 C27 -61.4(4) . . . . ? C24 O2 C25 C26 62.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.618 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.242