data_27mayd _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H22 N2 O2' _chemical_formula_sum 'C27 H22 N2 O2' _chemical_formula_weight 406.47 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' _symmetry_cell_setting 'TETRAGONAL' _symmetry_space_group_name_H-M 'P43' _symmetry_space_group_name_Hall 'P4cw' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 19.967(3) _cell_length_b 19.967(3) _cell_length_c 5.4405(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2169.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 576 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description 'RECTANGULAR' _exptl_crystal_colour 'RED' _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type 'EMPIRICAL' _exptl_absorpt_correction_T_min 0.9790 _exptl_absorpt_correction_T_max 0.9906 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 APEX CCD' _diffrn_measurement_method 'OMEGA' _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14283 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.0973 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 28.31 _reflns_number_total 5168 _reflns_number_gt 3060 _reflns_threshold_expression >2\s(I) _computing_data_collection 'BRUKER SMART APEX CCD' _computing_cell_refinement 'BRUKER SMART APEX CCD' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-III' _computing_publication_material 'WINGX V1.80.01' _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^ > 2\s(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^)+(0.1000P)^2^+0.2577P] 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 0.00 _refine_ls_number_reflns 5168 _refine_ls_number_parameters 281 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1238 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1903 _refine_ls_wR_factor_gt 0.1443 _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_restrained_S_all 0.914 _refine_ls_shift/su_max 0.005 _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 N1 N 0.25031(12) 0.12950(13) 0.4211(5) 0.0320(6) Uani 1 1 d . . . C2 C 0.29876(16) 0.16034(16) 0.2723(6) 0.0344(7) Uani 1 1 d . . . N3 N 0.36002(13) 0.14667(13) 0.3395(5) 0.0352(7) Uani 1 1 d . . . C4 C 0.35465(16) 0.10626(16) 0.5490(6) 0.0338(8) Uani 1 1 d . . . C5 C 0.28316(15) 0.09306(16) 0.6004(7) 0.0323(7) Uani 1 1 d . . . O6 O 0.25681(10) 0.05891(11) 0.7606(5) 0.0394(6) Uani 1 1 d . . . C7 C 0.40324(16) 0.08340(16) 0.6987(7) 0.0359(8) Uani 1 1 d . . . H7 H 0.3884 0.0581 0.8315 0.043 Uiso 1 1 calc R . . C8 C 0.47498(15) 0.09227(15) 0.6843(6) 0.0324(7) Uani 1 1 d . . . C9 C 0.51485(16) 0.06533(17) 0.8672(7) 0.0403(9) Uani 1 1 d . . . H9 H 0.4944 0.0433 0.9978 0.048 Uiso 1 1 calc R . . C10 C 0.58417(17) 0.06991(18) 0.8631(7) 0.0423(9) Uani 1 1 d . . . H10 H 0.6094 0.0511 0.9889 0.051 Uiso 1 1 calc R . . C11 C 0.61519(16) 0.10241(17) 0.6724(7) 0.0386(8) Uani 1 1 d . . . C12 C 0.57641(18) 0.1289(2) 0.4856(8) 0.0510(10) Uani 1 1 d . . . H12 H 0.5972 0.1501 0.3538 0.061 Uiso 1 1 calc R . . C13 C 0.50791(17) 0.12445(19) 0.4911(7) 0.0458(9) Uani 1 1 d . . . H13 H 0.4830 0.1432 0.3641 0.055 Uiso 1 1 calc R . . C14 C 0.17884(15) 0.12937(15) 0.3894(6) 0.0312(7) Uani 1 1 d . . . C15 C 0.15070(16) 0.09615(15) 0.1928(6) 0.0319(7) Uani 1 1 d . . . H15 H 0.1777 0.0764 0.0740 0.038 Uiso 1 1 calc R . . C16 C 0.08115(16) 0.09256(15) 0.1744(7) 0.0331(7) Uani 1 1 d . . . H16 H 0.0615 0.0704 0.0425 0.040 Uiso 1 1 calc R . . C17 C 0.04153(15) 0.12188(16) 0.3524(7) 0.0349(8) Uani 1 1 d . . . H17 H -0.0048 0.1189 0.3413 0.042 Uiso 1 1 calc R . . C18 C 0.07052(16) 0.15569(17) 0.5471(7) 0.0383(8) Uani 1 1 d . . . H18 H 0.0437 0.1759 0.6655 0.046 Uiso 1 1 calc R . . C19 C 0.13965(16) 0.15929(17) 0.5652(6) 0.0368(8) Uani 1 1 d . . . H19 H 0.1594 0.1819 0.6959 0.044 Uiso 1 1 calc R . . C20 C 0.28051(16) 0.20521(15) 0.0775(6) 0.0335(7) Uani 1 1 d . . . H20 H 0.2355 0.2157 0.0572 0.040 Uiso 1 1 calc R . . C21 C 0.32466(17) 0.23248(16) -0.0751(7) 0.0375(8) Uani 1 1 d . . . H21 H 0.3691 0.2194 -0.0579 0.045 Uiso 1 1 calc R . . C22 C 0.31000(18) 0.28030(17) -0.2641(7) 0.0398(8) Uani 1 1 d . . . H22 H 0.2662 0.2955 -0.2794 0.048 Uiso 1 1 calc R . . C23 C 0.35581(19) 0.30397(18) -0.4184(7) 0.0454(9) Uani 1 1 d . . . H23 H 0.3986 0.2861 -0.4037 0.054 Uiso 1 1 calc R . . C24 C 0.34649(19) 0.35556(18) -0.6112(7) 0.0460(9) Uani 1 1 d . . . C25 C 0.2870(2) 0.3853(2) -0.6572(10) 0.0732(14) Uani 1 1 d . . . H25 H 0.2500 0.3732 -0.5638 0.088 Uiso 1 1 calc R . . C26 C 0.2795(3) 0.4330(2) -0.8386(11) 0.0777(15) Uani 1 1 d . . . H26 H 0.2382 0.4534 -0.8642 0.093 Uiso 1 1 calc R . . C27 C 0.3336(3) 0.4501(2) -0.9805(9) 0.0696(14) Uani 1 1 d . . . H27 H 0.3290 0.4818 -1.1046 0.084 Uiso 1 1 calc R . . C28 C 0.3941(3) 0.4206(2) -0.9401(9) 0.0675(13) Uani 1 1 d . . . H28 H 0.4310 0.4328 -1.0346 0.081 Uiso 1 1 calc R . . C29 C 0.4008(2) 0.3725(2) -0.7583(8) 0.0564(11) Uani 1 1 d . . . H29 H 0.4418 0.3515 -0.7345 0.068 Uiso 1 1 calc R . . O30 O 0.68265(11) 0.11165(13) 0.6517(5) 0.0481(7) Uani 1 1 d . . . C31 C 0.72284(18) 0.0812(2) 0.8347(9) 0.0618(13) Uani 1 1 d . . . H31A H 0.7108 0.0987 0.9930 0.093 Uiso 1 1 calc R . . H31B H 0.7691 0.0907 0.8025 0.093 Uiso 1 1 calc R . . H31C H 0.7158 0.0337 0.8326 0.093 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 N1 0.0289(14) 0.0371(15) 0.0300(15) 0.0044(12) -0.0020(12) -0.0037(11) C2 0.0343(18) 0.0382(18) 0.0308(19) -0.0031(15) -0.0004(15) -0.0052(14) N3 0.0347(15) 0.0394(15) 0.0314(16) 0.0006(13) 0.0001(12) -0.0041(12) C4 0.0374(18) 0.0356(17) 0.0285(19) 0.0005(15) 0.0002(15) -0.0013(14) C5 0.0316(17) 0.0334(17) 0.0320(19) 0.0003(15) 0.0023(15) -0.0014(13) O6 0.0332(12) 0.0461(14) 0.0390(15) 0.0059(12) 0.0009(11) -0.0056(10) C7 0.0406(19) 0.0369(18) 0.0303(19) 0.0024(15) 0.0017(15) -0.0024(14) C8 0.0328(17) 0.0338(17) 0.0305(19) 0.0023(15) 0.0001(15) -0.0013(13) C9 0.0384(19) 0.049(2) 0.033(2) 0.0088(16) 0.0033(15) 0.0030(15) C10 0.0385(19) 0.052(2) 0.036(2) 0.0087(17) -0.0048(16) 0.0052(15) C11 0.0313(18) 0.048(2) 0.036(2) 0.0040(17) -0.0001(15) -0.0014(15) C12 0.042(2) 0.074(3) 0.036(2) 0.015(2) -0.0019(17) -0.0098(18) C13 0.039(2) 0.063(2) 0.035(2) 0.0118(19) -0.0075(16) 0.0003(17) C14 0.0305(16) 0.0339(17) 0.0293(19) 0.0020(14) -0.0029(14) -0.0022(13) C15 0.0393(18) 0.0317(16) 0.0248(17) 0.0037(14) 0.0000(14) -0.0005(13) C16 0.0382(18) 0.0299(16) 0.0312(18) 0.0046(14) -0.0094(15) -0.0034(13) C17 0.0283(16) 0.0387(18) 0.038(2) 0.0099(16) -0.0041(15) 0.0017(13) C18 0.0388(19) 0.048(2) 0.0280(19) 0.0015(16) 0.0017(15) 0.0069(15) C19 0.0386(18) 0.0460(19) 0.0260(18) -0.0013(16) -0.0055(15) 0.0012(15) C20 0.0344(17) 0.0349(17) 0.0313(18) 0.0025(14) -0.0064(15) -0.0030(13) C21 0.0392(18) 0.0366(18) 0.037(2) 0.0022(16) -0.0061(17) -0.0067(14) C22 0.045(2) 0.0403(19) 0.035(2) -0.0012(16) -0.0067(16) -0.0044(15) C23 0.050(2) 0.047(2) 0.038(2) 0.0043(18) -0.0042(18) -0.0059(17) C24 0.050(2) 0.047(2) 0.041(2) 0.0048(18) -0.0050(18) -0.0089(17) C25 0.064(3) 0.072(3) 0.084(4) 0.029(3) 0.009(3) 0.015(2) C26 0.084(3) 0.071(3) 0.079(4) 0.027(3) -0.007(3) 0.008(2) C27 0.114(4) 0.053(3) 0.041(3) 0.007(2) -0.003(3) 0.002(3) C28 0.092(3) 0.060(3) 0.051(3) 0.013(2) 0.007(3) -0.007(2) C29 0.068(3) 0.058(3) 0.043(3) 0.007(2) 0.002(2) -0.006(2) O30 0.0314(13) 0.0670(16) 0.0458(16) 0.0110(14) -0.0036(12) -0.0042(11) C31 0.035(2) 0.088(3) 0.062(3) 0.023(3) -0.007(2) 0.0020(19) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 C5 1.383(4) . ? N1 C2 1.403(4) . ? N1 C14 1.437(4) . ? C2 N3 1.305(4) . ? C2 C20 1.435(5) . ? N3 C4 1.400(4) . ? C4 C7 1.346(4) . ? C4 C5 1.478(4) . ? C5 O6 1.226(4) . ? C7 C8 1.445(4) . ? C7 H7 0.9300 . ? C8 C9 1.383(5) . ? C8 C13 1.397(5) . ? C9 C10 1.387(5) . ? C9 H9 0.9300 . ? C10 C11 1.371(5) . ? C10 H10 0.9300 . ? C11 O30 1.364(4) . ? C11 C12 1.383(5) . ? C12 C13 1.371(5) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C19 1.373(5) . ? C14 C15 1.378(4) . ? C15 C16 1.394(4) . ? C15 H15 0.9300 . ? C16 C17 1.380(5) . ? C16 H16 0.9300 . ? C17 C18 1.383(5) . ? C17 H17 0.9300 . ? C18 C19 1.386(4) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.328(4) . ? C20 H20 0.9300 . ? C21 C22 1.433(5) . ? C21 H21 0.9300 . ? C22 C23 1.329(5) . ? C22 H22 0.9300 . ? C23 C24 1.482(5) . ? C23 H23 0.9300 . ? C24 C25 1.350(5) . ? C24 C29 1.389(5) . ? C25 C26 1.380(6) . ? C25 H25 0.9300 . ? C26 C27 1.370(7) . ? C26 H26 0.9300 . ? C27 C28 1.361(6) . ? C27 H27 0.9300 . ? C28 C29 1.385(6) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? O30 C31 1.415(5) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? 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 C5 N1 C2 108.1(2) . . ? C5 N1 C14 123.7(3) . . ? C2 N1 C14 128.0(3) . . ? N3 C2 N1 113.1(3) . . ? N3 C2 C20 125.1(3) . . ? N1 C2 C20 121.7(3) . . ? C2 N3 C4 106.1(3) . . ? C7 C4 N3 129.2(3) . . ? C7 C4 C5 121.4(3) . . ? N3 C4 C5 109.3(3) . . ? O6 C5 N1 126.2(3) . . ? O6 C5 C4 130.4(3) . . ? N1 C5 C4 103.3(3) . . ? C4 C7 C8 129.8(3) . . ? C4 C7 H7 115.1 . . ? C8 C7 H7 115.1 . . ? C9 C8 C13 116.7(3) . . ? C9 C8 C7 118.9(3) . . ? C13 C8 C7 124.3(3) . . ? C8 C9 C10 122.5(3) . . ? C8 C9 H9 118.8 . . ? C10 C9 H9 118.8 . . ? C11 C10 C9 119.6(3) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? O30 C11 C10 124.9(3) . . ? O30 C11 C12 116.1(3) . . ? C10 C11 C12 119.0(3) . . ? C13 C12 C11 121.2(4) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C8 121.1(3) . . ? C12 C13 H13 119.5 . . ? C8 C13 H13 119.5 . . ? C19 C14 C15 121.2(3) . . ? C19 C14 N1 118.8(3) . . ? C15 C14 N1 119.9(3) . . ? C14 C15 C16 119.1(3) . . ? C14 C15 H15 120.4 . . ? C16 C15 H15 120.4 . . ? C17 C16 C15 119.9(3) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.3(3) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C19 119.8(3) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C14 C19 C18 119.7(3) . . ? C14 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C21 C20 C2 123.3(3) . . ? C21 C20 H20 118.3 . . ? C2 C20 H20 118.3 . . ? C20 C21 C22 125.9(3) . . ? C20 C21 H21 117.1 . . ? C22 C21 H21 117.1 . . ? C23 C22 C21 123.3(3) . . ? C23 C22 H22 118.3 . . ? C21 C22 H22 118.3 . . ? C22 C23 C24 127.5(4) . . ? C22 C23 H23 116.3 . . ? C24 C23 H23 116.3 . . ? C25 C24 C29 118.1(4) . . ? C25 C24 C23 123.2(4) . . ? C29 C24 C23 118.6(4) . . ? C24 C25 C26 122.1(4) . . ? C24 C25 H25 118.9 . . ? C26 C25 H25 118.9 . . ? C27 C26 C25 119.2(5) . . ? C27 C26 H26 120.4 . . ? C25 C26 H26 120.4 . . ? C28 C27 C26 120.1(4) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0(4) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C24 120.4(4) . . ? C28 C29 H29 119.8 . . ? C24 C29 H29 119.8 . . ? C11 O30 C31 116.3(3) . . ? O30 C31 H31A 109.5 . . ? O30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? O30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 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 C5 N1 C2 N3 0.3(4) . . . . ? C14 N1 C2 N3 -174.8(3) . . . . ? C5 N1 C2 C20 -176.1(3) . . . . ? C14 N1 C2 C20 8.8(5) . . . . ? N1 C2 N3 C4 -1.9(4) . . . . ? C20 C2 N3 C4 174.4(3) . . . . ? C2 N3 C4 C7 -174.1(3) . . . . ? C2 N3 C4 C5 2.7(3) . . . . ? C2 N1 C5 O6 -178.9(3) . . . . ? C14 N1 C5 O6 -3.6(5) . . . . ? C2 N1 C5 C4 1.3(3) . . . . ? C14 N1 C5 C4 176.7(3) . . . . ? C7 C4 C5 O6 -5.1(6) . . . . ? N3 C4 C5 O6 177.8(3) . . . . ? C7 C4 C5 N1 174.6(3) . . . . ? N3 C4 C5 N1 -2.5(3) . . . . ? N3 C4 C7 C8 -1.8(6) . . . . ? C5 C4 C7 C8 -178.2(3) . . . . ? C4 C7 C8 C9 177.9(3) . . . . ? C4 C7 C8 C13 -4.7(6) . . . . ? C13 C8 C9 C10 0.4(5) . . . . ? C7 C8 C9 C10 178.1(3) . . . . ? C8 C9 C10 C11 0.2(6) . . . . ? C9 C10 C11 O30 178.2(3) . . . . ? C9 C10 C11 C12 -1.2(6) . . . . ? O30 C11 C12 C13 -178.0(4) . . . . ? C10 C11 C12 C13 1.4(6) . . . . ? C11 C12 C13 C8 -0.8(6) . . . . ? C9 C8 C13 C12 -0.2(5) . . . . ? C7 C8 C13 C12 -177.6(3) . . . . ? C5 N1 C14 C19 69.2(4) . . . . ? C2 N1 C14 C19 -116.4(4) . . . . ? C5 N1 C14 C15 -107.0(4) . . . . ? C2 N1 C14 C15 67.4(4) . . . . ? C19 C14 C15 C16 -0.6(5) . . . . ? N1 C14 C15 C16 175.5(3) . . . . ? C14 C15 C16 C17 -0.2(5) . . . . ? C15 C16 C17 C18 1.0(5) . . . . ? C16 C17 C18 C19 -0.9(5) . . . . ? C15 C14 C19 C18 0.6(5) . . . . ? N1 C14 C19 C18 -175.5(3) . . . . ? C17 C18 C19 C14 0.1(5) . . . . ? N3 C2 C20 C21 7.7(5) . . . . ? N1 C2 C20 C21 -176.3(3) . . . . ? C2 C20 C21 C22 -176.4(3) . . . . ? C20 C21 C22 C23 -177.2(4) . . . . ? C21 C22 C23 C24 -176.9(3) . . . . ? C22 C23 C24 C25 -1.1(7) . . . . ? C22 C23 C24 C29 -178.6(4) . . . . ? C29 C24 C25 C26 -2.2(7) . . . . ? C23 C24 C25 C26 -179.7(4) . . . . ? C24 C25 C26 C27 1.4(8) . . . . ? C25 C26 C27 C28 -0.8(8) . . . . ? C26 C27 C28 C29 1.1(7) . . . . ? C27 C28 C29 C24 -2.0(7) . . . . ? C25 C24 C29 C28 2.5(6) . . . . ? C23 C24 C29 C28 -179.9(4) . . . . ? C10 C11 O30 C31 4.3(5) . . . . ? C12 C11 O30 C31 -176.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.280 _refine_diff_density_min -0.193 _refine_diff_density_rms 0.050