data_q03c _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H20 N2 O' _chemical_formula_weight 364.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 '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 8.1060(2) _cell_length_b 5.9470(2) _cell_length_c 19.3890(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.3800(10) _cell_angle_gamma 90.00 _cell_volume 916.30(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6401 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 68.70 _exptl_crystal_description 'Irregular chunk' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 384 _exptl_absorpt_coefficient_mu 0.635 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.887 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker MicroStar microfocus rotating anode' _diffrn_radiation_monochromator 'Helios multilayer optics' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7765 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0257 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 68.69 _reflns_number_total 2767 _reflns_number_gt 2736 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0424P)^2^+0.1416P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _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 0.0(2) _refine_ls_number_reflns 2767 _refine_ls_number_parameters 253 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0275 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0728 _refine_ls_wR_factor_gt 0.0725 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 O O 0.32087(11) 0.3108(2) 0.11433(5) 0.0288(2) Uani 1 1 d . . . N1 N 0.23827(14) 0.3758(2) 0.21867(6) 0.0270(3) Uani 1 1 d . . . N2 N 0.77984(15) 0.7717(2) 0.25190(6) 0.0287(3) Uani 1 1 d . . . C1 C 0.12555(17) 0.2928(3) 0.26428(7) 0.0322(4) Uani 1 1 d . . . H1A H 0.0096 0.2769 0.2367 0.039 Uiso 1 1 calc R . . H1B H 0.1234 0.4009 0.3029 0.039 Uiso 1 1 calc R . . C2 C 0.18972(18) 0.0672(3) 0.29429(8) 0.0317(4) Uani 1 1 d . . . H2A H 0.1890 -0.0410 0.2554 0.038 Uiso 1 1 calc R . . H2B H 0.1142 0.0086 0.3245 0.038 Uiso 1 1 calc R . . C3 C 0.36880(17) 0.0882(3) 0.33765(7) 0.0276(3) Uani 1 1 d . . . H3A H 0.3625 0.1146 0.3875 0.033 Uiso 1 1 calc R . . H3B H 0.4285 -0.0560 0.3352 0.033 Uiso 1 1 calc R . . C4 C 0.47030(17) 0.2761(3) 0.31327(7) 0.0232(3) Uani 1 1 d . . . C5 C 0.63740(16) 0.3158(3) 0.35205(7) 0.0227(3) Uani 1 1 d . . . C6 C 0.73664(16) 0.4736(3) 0.32886(7) 0.0236(3) Uani 1 1 d . . . H6 H 0.8498 0.4914 0.3530 0.028 Uiso 1 1 calc R . . C7 C 0.67478(17) 0.6109(3) 0.26987(7) 0.0243(3) Uani 1 1 d . . . C8 C 0.7162(2) 0.9094(3) 0.20046(8) 0.0314(3) Uani 1 1 d . . . H8 H 0.7885 1.0200 0.1872 0.038 Uiso 1 1 calc R . . C9 C 0.5484(2) 0.9039(3) 0.16376(8) 0.0317(3) Uani 1 1 d . . . H9 H 0.5086 1.0116 0.1282 0.038 Uiso 1 1 calc R . . C10 C 0.44384(18) 0.7415(3) 0.18004(7) 0.0286(3) Uani 1 1 d . . . H10 H 0.3303 0.7337 0.1555 0.034 Uiso 1 1 calc R . . C11 C 0.50567(17) 0.5843(3) 0.23386(7) 0.0249(3) Uani 1 1 d . . . C12 C 0.40863(16) 0.4068(3) 0.25536(7) 0.0242(3) Uani 1 1 d . . . C13 C 0.20754(16) 0.3256(3) 0.14745(7) 0.0253(3) Uani 1 1 d . . . C14 C 0.02748(17) 0.3001(3) 0.11088(7) 0.0251(3) Uani 1 1 d . . . C15 C -0.09370(18) 0.4595(3) 0.11800(7) 0.0292(3) Uani 1 1 d . . . H15 H -0.0645 0.5835 0.1489 0.035 Uiso 1 1 calc R . . C16 C -0.25668(18) 0.4379(3) 0.08029(8) 0.0329(4) Uani 1 1 d . . . H16 H -0.3387 0.5482 0.0848 0.039 Uiso 1 1 calc R . . C17 C -0.30024(18) 0.2558(3) 0.03597(7) 0.0337(4) Uani 1 1 d . . . H17 H -0.4126 0.2400 0.0107 0.040 Uiso 1 1 calc R . . C18 C -0.18062(19) 0.0969(3) 0.02843(8) 0.0328(3) Uani 1 1 d . . . H18 H -0.2109 -0.0281 -0.0019 0.039 Uiso 1 1 calc R . . C19 C -0.01598(18) 0.1199(3) 0.06523(7) 0.0286(3) Uani 1 1 d . . . H19 H 0.0668 0.0125 0.0592 0.034 Uiso 1 1 calc R . . C20 C 0.70357(16) 0.1828(3) 0.41702(7) 0.0231(3) Uani 1 1 d . . . C21 C 0.66156(17) 0.2413(3) 0.48153(8) 0.0278(3) Uani 1 1 d . . . H21 H 0.5928 0.3690 0.4844 0.033 Uiso 1 1 calc R . . C22 C 0.72041(17) 0.1125(3) 0.54127(7) 0.0293(3) Uani 1 1 d . . . H22 H 0.6913 0.1523 0.5848 0.035 Uiso 1 1 calc R . . C23 C 0.82101(17) -0.0730(3) 0.53758(7) 0.0264(3) Uani 1 1 d . . . H23 H 0.8596 -0.1618 0.5783 0.032 Uiso 1 1 calc R . . C24 C 0.86529(18) -0.1291(3) 0.47435(7) 0.0278(3) Uani 1 1 d . . . H24 H 0.9358 -0.2552 0.4719 0.033 Uiso 1 1 calc R . . C25 C 0.80686(16) -0.0016(3) 0.41463(7) 0.0253(3) Uani 1 1 d . . . H25 H 0.8381 -0.0412 0.3715 0.030 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 O 0.0256(5) 0.0410(6) 0.0205(5) 0.0015(4) 0.0060(4) 0.0076(4) N1 0.0203(5) 0.0427(8) 0.0178(5) 0.0005(6) 0.0033(4) 0.0026(5) N2 0.0337(6) 0.0281(7) 0.0254(6) -0.0012(5) 0.0086(5) -0.0024(5) C1 0.0223(6) 0.0547(11) 0.0201(7) -0.0025(7) 0.0049(5) -0.0006(7) C2 0.0274(7) 0.0453(10) 0.0235(7) -0.0032(7) 0.0077(6) -0.0091(7) C3 0.0258(7) 0.0344(8) 0.0231(7) -0.0001(6) 0.0063(6) -0.0014(6) C4 0.0221(6) 0.0282(8) 0.0200(6) -0.0028(6) 0.0060(5) 0.0010(6) C5 0.0232(6) 0.0257(7) 0.0194(6) -0.0030(6) 0.0046(5) 0.0035(6) C6 0.0219(6) 0.0275(8) 0.0209(6) -0.0026(6) 0.0028(5) 0.0006(6) C7 0.0270(7) 0.0254(8) 0.0214(6) -0.0025(6) 0.0071(5) 0.0027(6) C8 0.0428(8) 0.0278(8) 0.0256(7) 0.0001(6) 0.0120(6) -0.0011(7) C9 0.0446(8) 0.0275(8) 0.0248(7) 0.0046(7) 0.0114(6) 0.0107(7) C10 0.0292(7) 0.0350(9) 0.0219(7) 0.0014(6) 0.0055(5) 0.0102(6) C11 0.0283(7) 0.0289(8) 0.0186(6) -0.0010(6) 0.0070(5) 0.0050(6) C12 0.0212(6) 0.0336(8) 0.0179(6) -0.0027(6) 0.0040(5) 0.0036(6) C13 0.0256(6) 0.0299(8) 0.0203(6) 0.0006(6) 0.0045(5) 0.0046(6) C14 0.0262(6) 0.0333(8) 0.0158(6) 0.0016(6) 0.0045(5) 0.0020(6) C15 0.0274(7) 0.0361(9) 0.0232(7) -0.0040(6) 0.0027(5) 0.0016(7) C16 0.0265(7) 0.0419(10) 0.0290(7) 0.0003(7) 0.0026(6) 0.0075(7) C17 0.0260(7) 0.0505(10) 0.0225(7) 0.0036(7) -0.0002(6) -0.0033(7) C18 0.0366(8) 0.0406(9) 0.0212(7) -0.0053(7) 0.0052(6) -0.0070(7) C19 0.0315(7) 0.0334(8) 0.0224(7) -0.0007(6) 0.0089(6) 0.0018(6) C20 0.0194(6) 0.0286(8) 0.0207(6) -0.0003(6) 0.0023(5) -0.0036(5) C21 0.0259(7) 0.0329(9) 0.0245(7) -0.0013(6) 0.0051(5) 0.0058(6) C22 0.0284(7) 0.0404(9) 0.0203(7) -0.0008(7) 0.0076(6) -0.0004(7) C23 0.0254(6) 0.0305(8) 0.0220(6) 0.0038(6) 0.0010(5) -0.0047(6) C24 0.0276(6) 0.0268(8) 0.0274(7) -0.0015(6) 0.0014(5) 0.0035(6) C25 0.0255(6) 0.0299(8) 0.0204(6) -0.0026(6) 0.0041(5) -0.0004(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 O C13 1.2235(16) . ? N1 C13 1.3865(17) . ? N1 C12 1.4351(17) . ? N1 C1 1.4764(18) . ? N2 C8 1.315(2) . ? N2 C7 1.3708(19) . ? C1 C2 1.513(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.532(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.518(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C12 1.376(2) . ? C4 C5 1.4332(19) . ? C5 C6 1.368(2) . ? C5 C20 1.495(2) . ? C6 C7 1.414(2) . ? C6 H6 0.9500 . ? C7 C11 1.4191(19) . ? C8 C9 1.405(2) . ? C8 H8 0.9500 . ? C9 C10 1.362(2) . ? C9 H9 0.9500 . ? C10 C11 1.417(2) . ? C10 H10 0.9500 . ? C11 C12 1.427(2) . ? C13 C14 1.4992(19) . ? C14 C19 1.391(2) . ? C14 C15 1.391(2) . ? C15 C16 1.384(2) . ? C15 H15 0.9500 . ? C16 C17 1.384(2) . ? C16 H16 0.9500 . ? C17 C18 1.382(2) . ? C17 H17 0.9500 . ? C18 C19 1.390(2) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C25 1.386(2) . ? C20 C21 1.4035(19) . ? C21 C22 1.392(2) . ? C21 H21 0.9500 . ? C22 C23 1.382(2) . ? C22 H22 0.9500 . ? C23 C24 1.384(2) . ? C23 H23 0.9500 . ? C24 C25 1.387(2) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? 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 C13 N1 C12 119.19(10) . . ? C13 N1 C1 120.92(12) . . ? C12 N1 C1 113.25(11) . . ? C8 N2 C7 117.18(13) . . ? N1 C1 C2 108.68(12) . . ? N1 C1 H1A 110.0 . . ? C2 C1 H1A 110.0 . . ? N1 C1 H1B 110.0 . . ? C2 C1 H1B 110.0 . . ? H1A C1 H1B 108.3 . . ? C1 C2 C3 110.82(13) . . ? C1 C2 H2A 109.5 . . ? C3 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C4 C3 C2 113.71(12) . . ? C4 C3 H3A 108.8 . . ? C2 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? C2 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C12 C4 C5 119.25(13) . . ? C12 C4 C3 122.56(12) . . ? C5 C4 C3 118.18(12) . . ? C6 C5 C4 119.78(12) . . ? C6 C5 C20 120.23(12) . . ? C4 C5 C20 119.99(12) . . ? C5 C6 C7 121.59(12) . . ? C5 C6 H6 119.2 . . ? C7 C6 H6 119.2 . . ? N2 C7 C6 117.99(12) . . ? N2 C7 C11 122.74(13) . . ? C6 C7 C11 119.20(13) . . ? N2 C8 C9 124.45(14) . . ? N2 C8 H8 117.8 . . ? C9 C8 H8 117.8 . . ? C10 C9 C8 118.89(14) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? C9 C10 C11 119.50(13) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C10 C11 C7 117.14(14) . . ? C10 C11 C12 124.61(13) . . ? C7 C11 C12 118.23(13) . . ? C4 C12 C11 121.59(12) . . ? C4 C12 N1 119.41(12) . . ? C11 C12 N1 118.83(12) . . ? O C13 N1 122.16(12) . . ? O C13 C14 120.42(12) . . ? N1 C13 C14 117.36(11) . . ? C19 C14 C15 119.54(13) . . ? C19 C14 C13 118.66(13) . . ? C15 C14 C13 121.66(13) . . ? C16 C15 C14 120.25(15) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 120.02(14) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.15(14) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 120.05(15) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C14 119.97(14) . . ? C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C25 C20 C21 118.70(13) . . ? C25 C20 C5 120.63(12) . . ? C21 C20 C5 120.67(13) . . ? C22 C21 C20 120.11(14) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C23 C22 C21 120.32(12) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 119.80(13) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C25 120.13(13) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C20 C25 C24 120.91(13) . . ? C20 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? 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 C13 N1 C1 C2 90.57(15) . . . . ? C12 N1 C1 C2 -60.60(16) . . . . ? N1 C1 C2 C3 59.93(15) . . . . ? C1 C2 C3 C4 -28.89(17) . . . . ? C2 C3 C4 C12 -3.10(19) . . . . ? C2 C3 C4 C5 177.58(12) . . . . ? C12 C4 C5 C6 -3.73(19) . . . . ? C3 C4 C5 C6 175.61(13) . . . . ? C12 C4 C5 C20 177.15(13) . . . . ? C3 C4 C5 C20 -3.51(19) . . . . ? C4 C5 C6 C7 4.4(2) . . . . ? C20 C5 C6 C7 -176.46(12) . . . . ? C8 N2 C7 C6 -174.75(13) . . . . ? C8 N2 C7 C11 2.2(2) . . . . ? C5 C6 C7 N2 177.13(13) . . . . ? C5 C6 C7 C11 0.0(2) . . . . ? C7 N2 C8 C9 0.9(2) . . . . ? N2 C8 C9 C10 -2.4(2) . . . . ? C8 C9 C10 C11 0.7(2) . . . . ? C9 C10 C11 C7 2.08(19) . . . . ? C9 C10 C11 C12 -179.77(13) . . . . ? N2 C7 C11 C10 -3.7(2) . . . . ? C6 C7 C11 C10 173.26(12) . . . . ? N2 C7 C11 C12 178.02(12) . . . . ? C6 C7 C11 C12 -5.02(19) . . . . ? C5 C4 C12 C11 -1.40(19) . . . . ? C3 C4 C12 C11 179.28(12) . . . . ? C5 C4 C12 N1 -176.62(12) . . . . ? C3 C4 C12 N1 4.1(2) . . . . ? C10 C11 C12 C4 -172.40(13) . . . . ? C7 C11 C12 C4 5.74(19) . . . . ? C10 C11 C12 N1 2.8(2) . . . . ? C7 C11 C12 N1 -179.02(12) . . . . ? C13 N1 C12 C4 -123.22(15) . . . . ? C1 N1 C12 C4 28.49(19) . . . . ? C13 N1 C12 C11 61.43(19) . . . . ? C1 N1 C12 C11 -146.85(13) . . . . ? C12 N1 C13 O -1.4(2) . . . . ? C1 N1 C13 O -150.88(15) . . . . ? C12 N1 C13 C14 -178.55(13) . . . . ? C1 N1 C13 C14 31.9(2) . . . . ? O C13 C14 C19 47.6(2) . . . . ? N1 C13 C14 C19 -135.16(15) . . . . ? O C13 C14 C15 -128.14(16) . . . . ? N1 C13 C14 C15 49.1(2) . . . . ? C19 C14 C15 C16 0.5(2) . . . . ? C13 C14 C15 C16 176.17(13) . . . . ? C14 C15 C16 C17 0.8(2) . . . . ? C15 C16 C17 C18 -1.0(2) . . . . ? C16 C17 C18 C19 -0.2(2) . . . . ? C17 C18 C19 C14 1.5(2) . . . . ? C15 C14 C19 C18 -1.6(2) . . . . ? C13 C14 C19 C18 -177.44(13) . . . . ? C6 C5 C20 C25 -80.47(18) . . . . ? C4 C5 C20 C25 98.64(15) . . . . ? C6 C5 C20 C21 99.91(16) . . . . ? C4 C5 C20 C21 -80.98(18) . . . . ? C25 C20 C21 C22 -1.3(2) . . . . ? C5 C20 C21 C22 178.32(13) . . . . ? C20 C21 C22 C23 0.3(2) . . . . ? C21 C22 C23 C24 0.9(2) . . . . ? C22 C23 C24 C25 -1.0(2) . . . . ? C21 C20 C25 C24 1.2(2) . . . . ? C5 C20 C25 C24 -178.38(13) . . . . ? C23 C24 C25 C20 -0.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 66.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.159 _refine_diff_density_min -0.121 _refine_diff_density_rms 0.032