data_minbrs _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H25 Br O3' _chemical_formula_sum 'C24 H25 Br O3' _chemical_formula_weight 441.35 _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' '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 orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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 6.5984(11) _cell_length_b 12.125(2) _cell_length_c 26.515(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2121.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 5407 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 25.3 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 1.959 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.470 _exptl_absorpt_correction_T_max 0.845 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'Bruker SMART 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.192 _diffrn_reflns_number 14031 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_sigmaI/netI 0.0619 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 25.46 _reflns_number_total 3890 _reflns_number_gt 3025 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v.2008.6-1' _computing_cell_refinement 'Bruker APEX2 v.2008.6-1' _computing_data_reduction 'SAINT v. 7.60A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker-AXS, XP v.6' _computing_publication_material 'Bruker-AXS, XP v.6' _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^)+(0.0500P)^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, 1603 Friedel pairs' _refine_ls_abs_structure_Flack -0.005(11) _refine_ls_number_reflns 3890 _refine_ls_number_parameters 257 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0935 _refine_ls_wR_factor_gt 0.0815 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 0.86011(5) 0.24506(3) 0.378466(15) 0.03195(13) Uani 1 1 d . . . O1 O 0.0866(4) 0.0458(2) 0.45615(10) 0.0261(7) Uani 1 1 d . . . O2 O 0.0773(4) -0.2327(2) 0.40678(8) 0.0216(6) Uani 1 1 d . . . O3 O 0.2207(4) -0.2932(2) 0.47884(10) 0.0262(7) Uani 1 1 d . . . C1 C 0.2644(6) 0.0860(3) 0.43581(14) 0.0214(9) Uani 1 1 d . . . C2 C 0.3149(6) 0.1922(3) 0.45046(15) 0.0273(10) Uani 1 1 d . . . H2A H 0.2279 0.2316 0.4726 0.033 Uiso 1 1 calc R . . C3 C 0.4897(6) 0.2409(4) 0.43330(14) 0.0282(9) Uani 1 1 d . . . H3A H 0.5243 0.3141 0.4428 0.034 Uiso 1 1 calc R . . C4 C 0.6141(6) 0.1801(3) 0.40164(14) 0.0240(9) Uani 1 1 d . . . C5 C 0.5658(6) 0.0744(3) 0.38725(14) 0.0228(9) Uani 1 1 d . . . H5A H 0.6551 0.0346 0.3658 0.027 Uiso 1 1 calc R . . C6 C 0.3870(6) 0.0249(3) 0.40385(13) 0.0203(8) Uani 1 1 d . . . C7 C 0.3365(6) -0.0933(3) 0.38813(13) 0.0203(8) Uani 1 1 d . . . C8 C 0.1479(6) -0.1254(3) 0.41598(13) 0.0203(8) Uani 1 1 d . . . C9 C 0.0388(6) -0.0617(3) 0.44540(15) 0.0214(9) Uani 1 1 d . . . H9A H -0.0802 -0.0918 0.4601 0.026 Uiso 1 1 calc R . . C10 C 0.3008(6) -0.1010(3) 0.32999(14) 0.0243(9) Uani 1 1 d . . . H10A H 0.4212 -0.0702 0.3127 0.029 Uiso 1 1 calc R . . H10B H 0.2915 -0.1799 0.3207 0.029 Uiso 1 1 calc R . . C11 C 0.1183(6) -0.0439(3) 0.31029(14) 0.0248(9) Uani 1 1 d . . . H11A H 0.0937 0.0301 0.3204 0.030 Uiso 1 1 calc R . . C12 C -0.0122(6) -0.0919(4) 0.27905(15) 0.0291(10) Uani 1 1 d . . . H12A H 0.0141 -0.1669 0.2710 0.035 Uiso 1 1 calc R . . C13 C -0.1928(6) -0.0427(4) 0.25534(15) 0.0287(10) Uani 1 1 d . . . C14 C -0.2460(6) 0.0665(4) 0.26055(16) 0.0312(10) Uani 1 1 d . . . H14A H -0.1610 0.1144 0.2794 0.037 Uiso 1 1 calc R . . C15 C -0.4213(7) 0.1079(5) 0.23870(17) 0.0460(13) Uani 1 1 d . . . H15A H -0.4558 0.1834 0.2429 0.055 Uiso 1 1 calc R . . C16 C -0.5453(8) 0.0396(5) 0.21100(19) 0.0563(15) Uani 1 1 d . . . H16A H -0.6668 0.0676 0.1967 0.068 Uiso 1 1 calc R . . C17 C -0.4935(7) -0.0693(5) 0.20401(18) 0.0526(15) Uani 1 1 d . . . H17A H -0.5776 -0.1162 0.1844 0.063 Uiso 1 1 calc R . . C18 C -0.3178(7) -0.1102(4) 0.22585(16) 0.0406(12) Uani 1 1 d . . . H18A H -0.2817 -0.1852 0.2207 0.049 Uiso 1 1 calc R . . C19 C 0.5139(6) -0.1706(3) 0.40052(15) 0.0248(9) Uani 1 1 d . . . H19A H 0.5436 -0.1668 0.4367 0.037 Uiso 1 1 calc R . . H19B H 0.6339 -0.1479 0.3813 0.037 Uiso 1 1 calc R . . H19C H 0.4776 -0.2464 0.3914 0.037 Uiso 1 1 calc R . . C20 C 0.1249(6) -0.3129(3) 0.44128(14) 0.0200(8) Uani 1 1 d . . . C21 C 0.0414(6) -0.4234(3) 0.42578(16) 0.0227(9) Uani 1 1 d . . . C22 C -0.1873(6) -0.4220(4) 0.43400(19) 0.0414(12) Uani 1 1 d . . . H22A H -0.2167 -0.3983 0.4686 0.062 Uiso 1 1 calc R . . H22B H -0.2420 -0.4962 0.4286 0.062 Uiso 1 1 calc R . . H22C H -0.2501 -0.3706 0.4101 0.062 Uiso 1 1 calc R . . C23 C 0.0858(8) -0.4461(4) 0.37070(16) 0.0530(15) Uani 1 1 d . . . H23A H 0.2326 -0.4447 0.3651 0.079 Uiso 1 1 calc R . . H23B H 0.0211 -0.3895 0.3498 0.079 Uiso 1 1 calc R . . H23C H 0.0324 -0.5188 0.3615 0.079 Uiso 1 1 calc R . . C24 C 0.1355(9) -0.5127(3) 0.4589(2) 0.0488(14) Uani 1 1 d . . . H24A H 0.2819 -0.5157 0.4528 0.073 Uiso 1 1 calc R . . H24B H 0.0747 -0.5842 0.4507 0.073 Uiso 1 1 calc R . . H24C H 0.1103 -0.4954 0.4945 0.073 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 0.0284(2) 0.02567(19) 0.0418(2) 0.0024(2) -0.00491(19) -0.0075(2) O1 0.0303(18) 0.0196(13) 0.0285(16) -0.0018(12) 0.0060(13) 0.0013(13) O2 0.0284(14) 0.0177(14) 0.0188(13) 0.0009(11) -0.0013(11) -0.0021(12) O3 0.0359(16) 0.0228(14) 0.0199(15) 0.0034(11) -0.0042(13) -0.0035(12) C1 0.022(2) 0.022(2) 0.021(2) 0.0039(17) -0.0024(18) 0.0028(18) C2 0.035(3) 0.021(2) 0.026(2) -0.0014(18) -0.0013(19) 0.0043(18) C3 0.033(2) 0.020(2) 0.032(2) 0.000(2) -0.0102(17) 0.002(2) C4 0.026(2) 0.0229(19) 0.023(2) 0.0078(16) -0.0066(19) -0.0011(19) C5 0.027(2) 0.024(2) 0.018(2) -0.0002(16) -0.0024(17) -0.0010(17) C6 0.027(2) 0.0171(18) 0.0167(19) 0.0006(15) -0.0053(18) 0.0021(18) C7 0.023(2) 0.0178(17) 0.021(2) 0.0003(15) -0.0015(17) -0.0033(16) C8 0.030(2) 0.0179(18) 0.0128(19) 0.0039(15) -0.0075(19) -0.002(2) C9 0.025(2) 0.018(2) 0.022(2) 0.0041(17) 0.0038(19) 0.0025(17) C10 0.031(2) 0.019(2) 0.023(2) -0.0033(17) 0.0032(18) -0.0045(17) C11 0.028(2) 0.028(2) 0.018(2) -0.0022(16) 0.0000(19) -0.004(2) C12 0.039(3) 0.026(2) 0.022(2) 0.0022(18) 0.004(2) -0.005(2) C13 0.023(2) 0.047(3) 0.015(2) 0.0014(19) 0.0035(17) -0.012(2) C14 0.030(2) 0.042(3) 0.022(2) 0.0060(19) 0.0052(19) -0.002(2) C15 0.038(3) 0.071(3) 0.029(3) 0.019(2) 0.007(2) 0.008(3) C16 0.035(3) 0.096(5) 0.037(3) 0.018(3) -0.003(3) -0.005(3) C17 0.035(3) 0.092(5) 0.031(3) 0.005(3) -0.004(2) -0.025(3) C18 0.042(3) 0.053(3) 0.027(3) 0.003(2) -0.005(2) -0.016(2) C19 0.029(2) 0.022(2) 0.023(2) 0.0008(17) 0.0007(18) 0.0004(17) C20 0.023(2) 0.0177(18) 0.019(2) 0.0004(15) 0.004(2) 0.0035(18) C21 0.026(2) 0.020(2) 0.022(2) -0.0019(17) 0.0022(19) -0.0014(18) C22 0.036(3) 0.029(2) 0.059(3) -0.009(2) 0.009(2) -0.007(2) C23 0.081(4) 0.043(3) 0.035(3) -0.018(2) 0.024(3) -0.030(3) C24 0.059(3) 0.021(2) 0.067(3) 0.000(2) -0.025(3) 0.004(3) _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 C4 1.906(4) . ? O1 C9 1.371(5) . ? O1 C1 1.380(5) . ? O2 C20 1.371(4) . ? O2 C8 1.404(4) . ? O3 C20 1.204(4) . ? C1 C2 1.385(5) . ? C1 C6 1.386(5) . ? C2 C3 1.373(5) . ? C2 H2A 0.9500 . ? C3 C4 1.387(5) . ? C3 H3A 0.9500 . ? C4 C5 1.374(5) . ? C5 C6 1.395(5) . ? C5 H5A 0.9500 . ? C6 C7 1.529(5) . ? C7 C8 1.499(5) . ? C7 C19 1.535(5) . ? C7 C10 1.562(5) . ? C8 C9 1.313(5) . ? C9 H9A 0.9500 . ? C10 C11 1.484(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.329(5) . ? C11 H11A 0.9500 . ? C12 C13 1.473(6) . ? C12 H12A 0.9500 . ? C13 C14 1.377(6) . ? C13 C18 1.400(6) . ? C14 C15 1.388(6) . ? C14 H14A 0.9500 . ? C15 C16 1.377(7) . ? C15 H15A 0.9500 . ? C16 C17 1.377(8) . ? C16 H16A 0.9500 . ? C17 C18 1.388(7) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.505(5) . ? C21 C23 1.515(6) . ? C21 C22 1.525(6) . ? C21 C24 1.526(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 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 C9 O1 C1 116.8(3) . . ? C20 O2 C8 117.8(3) . . ? O1 C1 C2 115.1(3) . . ? O1 C1 C6 123.1(3) . . ? C2 C1 C6 121.8(4) . . ? C3 C2 C1 120.6(4) . . ? C3 C2 H2A 119.7 . . ? C1 C2 H2A 119.7 . . ? C2 C3 C4 117.9(4) . . ? C2 C3 H3A 121.0 . . ? C4 C3 H3A 121.0 . . ? C5 C4 C3 121.8(4) . . ? C5 C4 Br1 119.6(3) . . ? C3 C4 Br1 118.6(3) . . ? C4 C5 C6 120.6(4) . . ? C4 C5 H5A 119.7 . . ? C6 C5 H5A 119.7 . . ? C1 C6 C5 117.2(3) . . ? C1 C6 C7 122.7(3) . . ? C5 C6 C7 120.1(3) . . ? C8 C7 C6 106.9(3) . . ? C8 C7 C19 111.7(3) . . ? C6 C7 C19 110.4(3) . . ? C8 C7 C10 110.2(3) . . ? C6 C7 C10 111.0(3) . . ? C19 C7 C10 106.8(3) . . ? C9 C8 O2 117.9(4) . . ? C9 C8 C7 126.5(3) . . ? O2 C8 C7 115.5(3) . . ? C8 C9 O1 123.8(4) . . ? C8 C9 H9A 118.1 . . ? O1 C9 H9A 118.1 . . ? C11 C10 C7 116.2(3) . . ? C11 C10 H10A 108.2 . . ? C7 C10 H10A 108.2 . . ? C11 C10 H10B 108.2 . . ? C7 C10 H10B 108.2 . . ? H10A C10 H10B 107.4 . . ? C12 C11 C10 122.7(4) . . ? C12 C11 H11A 118.6 . . ? C10 C11 H11A 118.6 . . ? C11 C12 C13 127.8(4) . . ? C11 C12 H12A 116.1 . . ? C13 C12 H12A 116.1 . . ? C14 C13 C18 117.9(4) . . ? C14 C13 C12 123.5(4) . . ? C18 C13 C12 118.6(4) . . ? C13 C14 C15 121.2(4) . . ? C13 C14 H14A 119.4 . . ? C15 C14 H14A 119.4 . . ? C16 C15 C14 120.0(5) . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C15 C16 C17 120.1(5) . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C16 C17 C18 119.6(5) . . ? C16 C17 H17A 120.2 . . ? C18 C17 H17A 120.2 . . ? C17 C18 C13 121.1(5) . . ? C17 C18 H18A 119.5 . . ? C13 C18 H18A 119.5 . . ? C7 C19 H19A 109.5 . . ? C7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O3 C20 O2 122.1(3) . . ? O3 C20 C21 126.5(3) . . ? O2 C20 C21 111.4(3) . . ? C20 C21 C23 110.7(3) . . ? C20 C21 C22 108.2(3) . . ? C23 C21 C22 109.3(4) . . ? C20 C21 C24 109.0(3) . . ? C23 C21 C24 110.4(4) . . ? C22 C21 C24 109.2(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 C9 O1 C1 C2 -175.5(3) . . . . ? C9 O1 C1 C6 3.2(5) . . . . ? O1 C1 C2 C3 179.1(3) . . . . ? C6 C1 C2 C3 0.4(6) . . . . ? C1 C2 C3 C4 -0.9(5) . . . . ? C2 C3 C4 C5 0.4(6) . . . . ? C2 C3 C4 Br1 -178.8(3) . . . . ? C3 C4 C5 C6 0.7(6) . . . . ? Br1 C4 C5 C6 179.8(3) . . . . ? O1 C1 C6 C5 -178.0(3) . . . . ? C2 C1 C6 C5 0.6(5) . . . . ? O1 C1 C6 C7 0.0(5) . . . . ? C2 C1 C6 C7 178.6(3) . . . . ? C4 C5 C6 C1 -1.1(5) . . . . ? C4 C5 C6 C7 -179.2(3) . . . . ? C1 C6 C7 C8 -3.4(5) . . . . ? C5 C6 C7 C8 174.5(3) . . . . ? C1 C6 C7 C19 -125.0(4) . . . . ? C5 C6 C7 C19 52.9(4) . . . . ? C1 C6 C7 C10 116.8(4) . . . . ? C5 C6 C7 C10 -65.3(4) . . . . ? C20 O2 C8 C9 -84.8(4) . . . . ? C20 O2 C8 C7 98.8(4) . . . . ? C6 C7 C8 C9 4.4(5) . . . . ? C19 C7 C8 C9 125.2(4) . . . . ? C10 C7 C8 C9 -116.2(4) . . . . ? C6 C7 C8 O2 -179.5(3) . . . . ? C19 C7 C8 O2 -58.7(4) . . . . ? C10 C7 C8 O2 59.9(4) . . . . ? O2 C8 C9 O1 -177.8(3) . . . . ? C7 C8 C9 O1 -1.8(6) . . . . ? C1 O1 C9 C8 -2.4(5) . . . . ? C8 C7 C10 C11 50.8(4) . . . . ? C6 C7 C10 C11 -67.4(4) . . . . ? C19 C7 C10 C11 172.3(3) . . . . ? C7 C10 C11 C12 -131.5(4) . . . . ? C10 C11 C12 C13 -177.1(4) . . . . ? C11 C12 C13 C14 3.9(7) . . . . ? C11 C12 C13 C18 -176.1(4) . . . . ? C18 C13 C14 C15 2.1(6) . . . . ? C12 C13 C14 C15 -177.9(4) . . . . ? C13 C14 C15 C16 -0.3(6) . . . . ? C14 C15 C16 C17 -1.4(7) . . . . ? C15 C16 C17 C18 1.2(8) . . . . ? C16 C17 C18 C13 0.6(7) . . . . ? C14 C13 C18 C17 -2.2(6) . . . . ? C12 C13 C18 C17 177.8(4) . . . . ? C8 O2 C20 O3 1.2(5) . . . . ? C8 O2 C20 C21 -179.2(3) . . . . ? O3 C20 C21 C23 -133.9(5) . . . . ? O2 C20 C21 C23 46.5(5) . . . . ? O3 C20 C21 C22 106.2(5) . . . . ? O2 C20 C21 C22 -73.4(4) . . . . ? O3 C20 C21 C24 -12.4(6) . . . . ? O2 C20 C21 C24 168.0(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.46 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.562 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.082