data_CMPD3f _audit_creation_method SHELXL-97 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H31 N O3' _chemical_formula_weight 465.57 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 orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 9.1082(8) _cell_length_b 9.9885(8) _cell_length_c 27.957(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2543.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 143(1) _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 0.612 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details '(SADABS; Sheldrick, 2007)' _exptl_absorpt_correction_T_min 0.6909 _exptl_absorpt_correction_T_max 0.7525 _diffrn_ambient_temperature 143(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'CCD Area Detector' _diffrn_measurement_device_type 'Bruker APEXII' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 15711 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 64.73 _reflns_number_total 4236 _reflns_number_gt 4181 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0344P)^2^+0.3013P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _chemical_absolute_configuration ad _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(13) _refine_ls_number_reflns 4236 _refine_ls_number_parameters 441 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_ref 0.0579 _refine_ls_wR_factor_gt 0.0576 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.70625(11) 0.13558(11) 0.33358(4) 0.0237(2) Uani 1 1 d . . . C2 C 0.58884(12) 0.09598(10) 0.36990(4) 0.0246(2) Uani 1 1 d . . . C3 C 0.60282(13) 0.11924(11) 0.41793(4) 0.0267(2) Uani 1 1 d . . . C4 C 0.48283(13) 0.10002(11) 0.44969(4) 0.0288(2) Uani 1 1 d . . . C5 C 0.49489(16) 0.12586(13) 0.49937(4) 0.0370(3) Uani 1 1 d . . . C6 C 0.37594(17) 0.10776(15) 0.52875(5) 0.0457(3) Uani 1 1 d . . . C7 C 0.24080(16) 0.06406(15) 0.51047(5) 0.0458(3) Uani 1 1 d . . . C8 C 0.22518(15) 0.03806(13) 0.46292(5) 0.0395(3) Uani 1 1 d . . . C9 C 0.34642(13) 0.05417(11) 0.43143(4) 0.0301(2) Uani 1 1 d . . . C10 C 0.33568(13) 0.02671(12) 0.38197(4) 0.0313(3) Uani 1 1 d . . . C11 C 0.45188(12) 0.04807(11) 0.35213(4) 0.0292(2) Uani 1 1 d . . . C12 C 0.65416(13) 0.26935(11) 0.31062(4) 0.0265(2) Uani 1 1 d . . . C13 C 0.62886(12) 0.38211(11) 0.34505(4) 0.0264(2) Uani 1 1 d . . . C14 C 0.49860(13) 0.41081(12) 0.36376(4) 0.0310(2) Uani 1 1 d . . . C15 C 0.46910(12) 0.51849(11) 0.39839(4) 0.0304(2) Uani 1 1 d . . . C16 C 0.54879(15) 0.63732(12) 0.39813(4) 0.0373(3) Uani 1 1 d . . . C17 C 0.52180(19) 0.73625(13) 0.43173(5) 0.0470(4) Uani 1 1 d . . . C18 C 0.41485(19) 0.71749(15) 0.46638(5) 0.0495(4) Uani 1 1 d . . . C19 C 0.33551(17) 0.59990(17) 0.46714(5) 0.0505(4) Uani 1 1 d . . . C20 C 0.36132(15) 0.50159(15) 0.43336(5) 0.0421(3) Uani 1 1 d . . . C21 C 0.86021(12) 0.14710(11) 0.35629(4) 0.0246(2) Uani 1 1 d . . . C22 C 1.07987(15) 0.27307(14) 0.35763(7) 0.0466(3) Uani 1 1 d . . . C23 C 0.80837(12) 0.06319(10) 0.25533(4) 0.0255(2) Uani 1 1 d . . . C24 C 0.74910(13) 0.11831(13) 0.21416(4) 0.0291(2) Uani 1 1 d . . . C25 C 0.83615(14) 0.14806(12) 0.17459(4) 0.0313(3) Uani 1 1 d . . . C26 C 0.98553(13) 0.11816(12) 0.17592(4) 0.0306(2) Uani 1 1 d . . . C27 C 1.04568(13) 0.06045(13) 0.21651(4) 0.0326(3) Uani 1 1 d . . . C28 C 0.95878(13) 0.03440(12) 0.25583(4) 0.0298(2) Uani 1 1 d . . . C29 C 1.0300(2) 0.20895(17) 0.09817(5) 0.0493(4) Uani 1 1 d . . . C30 C 0.73005(13) -0.10747(11) 0.31172(4) 0.0283(2) Uani 1 1 d . . . C31 C 0.65707(18) -0.20050(14) 0.27643(5) 0.0407(3) Uani 1 1 d . . . N1 N 0.71376(10) 0.03253(9) 0.29535(3) 0.0251(2) Uani 1 1 d . . . O1 O 0.91847(9) 0.05988(8) 0.37919(3) 0.03344(19) Uani 1 1 d . . . O2 O 0.92711(9) 0.26149(8) 0.34421(3) 0.03284(19) Uani 1 1 d . . . O3 O 1.08149(10) 0.13777(9) 0.13881(3) 0.0396(2) Uani 1 1 d . . . H3 H 0.6960(14) 0.1502(13) 0.4311(4) 0.027(3) Uiso 1 1 d . . . H5 H 0.5925(17) 0.1611(15) 0.5128(5) 0.041(4) Uiso 1 1 d . . . H6 H 0.3931(16) 0.1268(16) 0.5627(5) 0.045(4) Uiso 1 1 d . . . H7 H 0.1558(19) 0.0523(17) 0.5308(6) 0.058(5) Uiso 1 1 d . . . H8 H 0.1297(16) 0.0077(14) 0.4530(5) 0.035(3) Uiso 1 1 d . . . H10 H 0.2451(18) -0.0129(15) 0.3690(5) 0.041(4) Uiso 1 1 d . . . H11 H 0.4446(15) 0.0278(14) 0.3170(5) 0.037(3) Uiso 1 1 d . . . H12a H 0.7228(15) 0.2952(13) 0.2859(5) 0.029(3) Uiso 1 1 d . . . H12b H 0.5615(15) 0.2498(12) 0.2939(4) 0.028(3) Uiso 1 1 d . . . H13 H 0.7142(16) 0.4341(14) 0.3548(5) 0.037(4) Uiso 1 1 d . . . H14 H 0.4149(16) 0.3550(15) 0.3559(5) 0.038(3) Uiso 1 1 d . . . H16 H 0.6260(18) 0.6517(16) 0.3743(5) 0.045(4) Uiso 1 1 d . . . H17 H 0.578(2) 0.8231(19) 0.4303(6) 0.069(5) Uiso 1 1 d . . . H18 H 0.3952(19) 0.7885(16) 0.4899(6) 0.054(4) Uiso 1 1 d . . . H19 H 0.2618(19) 0.5831(16) 0.4905(6) 0.055(5) Uiso 1 1 d . . . H20 H 0.3056(17) 0.4165(16) 0.4339(5) 0.048(4) Uiso 1 1 d . . . H22a H 1.098(2) 0.2469(18) 0.3912(7) 0.063(5) Uiso 1 1 d . . . H22b H 1.109(2) 0.367(2) 0.3494(6) 0.068(5) Uiso 1 1 d . . . H22c H 1.138(2) 0.206(2) 0.3366(7) 0.075(6) Uiso 1 1 d . . . H24 H 0.6431(15) 0.1362(14) 0.2133(4) 0.031(3) Uiso 1 1 d . . . H25 H 0.7922(16) 0.1849(14) 0.1455(5) 0.038(4) Uiso 1 1 d . . . H27 H 1.1498(18) 0.0333(16) 0.2170(5) 0.045(4) Uiso 1 1 d . . . H28 H 1.0044(16) -0.0038(14) 0.2856(5) 0.037(3) Uiso 1 1 d . . . H29a H 0.9533(19) 0.1634(17) 0.0818(6) 0.053(5) Uiso 1 1 d . . . H29b H 1.116(2) 0.2173(19) 0.0774(7) 0.067(5) Uiso 1 1 d . . . H29c H 0.9913(19) 0.3007(17) 0.1070(6) 0.056(4) Uiso 1 1 d . . . H30a H 0.6813(13) -0.1166(13) 0.3441(4) 0.024(3) Uiso 1 1 d . . . H30b H 0.8355(15) -0.1330(14) 0.3170(5) 0.035(3) Uiso 1 1 d . . . H31a H 0.550(2) -0.1753(17) 0.2735(6) 0.060(5) Uiso 1 1 d . . . H31b H 0.6623(17) -0.2953(17) 0.2867(6) 0.048(4) Uiso 1 1 d . . . H31c H 0.7007(19) -0.1948(16) 0.2445(6) 0.056(5) Uiso 1 1 d . . . 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 C1 0.0239(5) 0.0253(5) 0.0218(5) -0.0009(4) -0.0006(4) 0.0009(5) C2 0.0251(5) 0.0231(5) 0.0257(5) 0.0008(4) 0.0007(4) 0.0026(4) C3 0.0283(6) 0.0246(5) 0.0271(5) 0.0008(4) -0.0004(4) 0.0002(5) C4 0.0349(6) 0.0231(5) 0.0283(5) 0.0023(4) 0.0026(5) 0.0052(5) C5 0.0456(7) 0.0370(6) 0.0284(6) 0.0001(5) 0.0047(5) 0.0028(6) C6 0.0581(9) 0.0476(8) 0.0314(7) 0.0018(6) 0.0127(6) 0.0078(7) C7 0.0465(8) 0.0462(8) 0.0447(7) 0.0084(6) 0.0218(7) 0.0060(6) C8 0.0346(7) 0.0348(6) 0.0490(7) 0.0066(6) 0.0125(6) 0.0026(6) C9 0.0304(6) 0.0249(5) 0.0350(6) 0.0043(5) 0.0052(5) 0.0040(5) C10 0.0247(6) 0.0312(6) 0.0378(6) 0.0012(5) -0.0002(5) -0.0010(5) C11 0.0272(6) 0.0321(6) 0.0283(6) -0.0001(5) -0.0019(4) 0.0013(5) C12 0.0271(6) 0.0287(6) 0.0237(5) 0.0025(5) -0.0006(5) 0.0023(5) C13 0.0279(6) 0.0247(5) 0.0266(5) 0.0030(4) -0.0016(4) 0.0020(5) C14 0.0273(6) 0.0335(6) 0.0320(6) -0.0010(5) -0.0023(5) 0.0032(5) C15 0.0291(6) 0.0346(6) 0.0276(5) 0.0017(5) -0.0016(5) 0.0105(5) C16 0.0497(7) 0.0297(6) 0.0326(6) 0.0038(5) 0.0064(6) 0.0107(6) C17 0.0721(10) 0.0302(6) 0.0388(7) 0.0008(5) 0.0023(7) 0.0096(7) C18 0.0720(10) 0.0439(7) 0.0327(6) -0.0047(6) 0.0037(7) 0.0223(8) C19 0.0481(8) 0.0640(10) 0.0393(7) -0.0049(7) 0.0133(6) 0.0109(7) C20 0.0337(7) 0.0523(8) 0.0403(7) -0.0049(6) 0.0063(6) 0.0027(6) C21 0.0261(5) 0.0244(5) 0.0233(5) -0.0029(4) 0.0007(4) 0.0006(4) C22 0.0250(6) 0.0363(7) 0.0786(11) 0.0103(7) -0.0098(7) -0.0050(6) C23 0.0274(6) 0.0251(5) 0.0238(5) -0.0029(4) 0.0023(4) 0.0000(4) C24 0.0284(6) 0.0321(6) 0.0269(5) -0.0031(5) 0.0001(4) 0.0026(5) C25 0.0390(7) 0.0302(6) 0.0247(5) -0.0006(5) -0.0007(5) 0.0019(5) C26 0.0362(6) 0.0284(5) 0.0272(5) -0.0048(5) 0.0072(5) -0.0041(5) C27 0.0283(6) 0.0367(6) 0.0327(6) -0.0047(5) 0.0039(5) 0.0004(5) C28 0.0299(6) 0.0328(6) 0.0266(5) -0.0013(5) -0.0007(5) 0.0029(5) C29 0.0582(9) 0.0605(9) 0.0293(7) 0.0048(6) 0.0074(7) -0.0109(8) C30 0.0306(6) 0.0252(5) 0.0290(6) 0.0003(5) 0.0003(5) -0.0009(5) C31 0.0504(9) 0.0316(7) 0.0402(7) -0.0059(5) -0.0052(6) -0.0056(6) N1 0.0276(5) 0.0254(5) 0.0221(4) -0.0017(4) 0.0013(4) 0.0006(4) O1 0.0322(4) 0.0318(4) 0.0364(4) 0.0058(4) -0.0082(4) 0.0008(4) O2 0.0238(4) 0.0275(4) 0.0473(5) 0.0043(4) -0.0032(4) -0.0016(3) O3 0.0435(5) 0.0453(5) 0.0300(4) 0.0001(4) 0.0121(4) -0.0036(4) 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 C1 N1 1.4853(13) . ? C1 C2 1.5268(15) . ? C1 C21 1.5437(15) . ? C1 C12 1.5564(15) . ? C2 C3 1.3687(15) . ? C2 C11 1.4254(16) . ? C3 C4 1.4212(16) . ? C3 H3 0.975(13) . ? C4 C5 1.4170(16) . ? C4 C9 1.4191(17) . ? C5 C6 1.3716(19) . ? C5 H5 1.027(15) . ? C6 C7 1.402(2) . ? C6 H6 0.981(15) . ? C7 C8 1.362(2) . ? C7 H7 0.968(17) . ? C8 C9 1.4215(17) . ? C8 H8 0.962(15) . ? C9 C10 1.4131(17) . ? C10 C11 1.3644(17) . ? C10 H10 0.984(16) . ? C11 H11 1.006(14) . ? C12 C13 1.4995(16) . ? C12 H12a 0.967(14) . ? C12 H12b 0.983(14) . ? C13 C14 1.3278(17) . ? C13 H13 0.973(15) . ? C14 C15 1.4718(16) . ? C14 H14 0.969(15) . ? C15 C16 1.3913(18) . ? C15 C20 1.3958(17) . ? C16 C17 1.3855(18) . ? C16 H16 0.980(16) . ? C17 C18 1.387(2) . ? C17 H17 1.010(19) . ? C18 C19 1.379(2) . ? C18 H18 0.982(17) . ? C19 C20 1.382(2) . ? C19 H19 0.952(17) . ? C20 H20 0.990(17) . ? C21 O1 1.2043(13) . ? C21 O2 1.3383(14) . ? C22 O2 1.4457(16) . ? C22 H22a 0.988(19) . ? C22 H22b 1.01(2) . ? C22 H22c 1.03(2) . ? C23 C24 1.3853(16) . ? C23 C28 1.3999(16) . ? C23 N1 1.4451(14) . ? C24 C25 1.3931(17) . ? C24 H24 0.982(14) . ? C25 C26 1.3935(18) . ? C25 H25 0.979(15) . ? C26 O3 1.3706(14) . ? C26 C27 1.3858(17) . ? C27 C28 1.3792(17) . ? C27 H27 0.986(16) . ? C28 H28 1.006(14) . ? C29 O3 1.4197(17) . ? C29 H29a 0.951(18) . ? C29 H29b 0.98(2) . ? C29 H29c 1.012(17) . ? C30 N1 1.4789(14) . ? C30 C31 1.5096(17) . ? C30 H30a 1.013(12) . ? C30 H30b 1.004(14) . ? C31 H31a 1.013(19) . ? C31 H31b 0.991(17) . ? C31 H31c 0.980(17) . ? 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 N1 C1 C2 109.34(8) . . ? N1 C1 C21 107.81(8) . . ? C2 C1 C21 112.45(8) . . ? N1 C1 C12 108.20(8) . . ? C2 C1 C12 106.45(8) . . ? C21 C1 C12 112.49(9) . . ? C3 C2 C11 118.70(10) . . ? C3 C2 C1 122.91(10) . . ? C11 C2 C1 117.92(9) . . ? C2 C3 C4 121.23(11) . . ? C2 C3 H3 120.4(7) . . ? C4 C3 H3 118.4(7) . . ? C5 C4 C3 121.89(11) . . ? C5 C4 C9 118.63(11) . . ? C3 C4 C9 119.48(10) . . ? C6 C5 C4 120.12(13) . . ? C6 C5 H5 120.7(8) . . ? C4 C5 H5 119.1(8) . . ? C5 C6 C7 121.06(12) . . ? C5 C6 H6 115.4(9) . . ? C7 C6 H6 123.6(9) . . ? C8 C7 C6 120.45(12) . . ? C8 C7 H7 117.8(10) . . ? C6 C7 H7 121.7(10) . . ? C7 C8 C9 120.12(13) . . ? C7 C8 H8 115.9(8) . . ? C9 C8 H8 124.0(8) . . ? C10 C9 C4 118.38(10) . . ? C10 C9 C8 122.03(12) . . ? C4 C9 C8 119.60(11) . . ? C11 C10 C9 120.95(11) . . ? C11 C10 H10 119.1(8) . . ? C9 C10 H10 119.9(8) . . ? C10 C11 C2 121.22(10) . . ? C10 C11 H11 121.0(8) . . ? C2 C11 H11 117.8(8) . . ? C13 C12 C1 115.28(9) . . ? C13 C12 H12a 111.0(8) . . ? C1 C12 H12a 109.1(8) . . ? C13 C12 H12b 108.8(7) . . ? C1 C12 H12b 106.7(7) . . ? H12a C12 H12b 105.6(11) . . ? C14 C13 C12 123.52(11) . . ? C14 C13 H13 119.3(8) . . ? C12 C13 H13 117.2(8) . . ? C13 C14 C15 125.44(11) . . ? C13 C14 H14 119.3(8) . . ? C15 C14 H14 115.2(8) . . ? C16 C15 C20 118.28(11) . . ? C16 C15 C14 121.65(11) . . ? C20 C15 C14 120.05(11) . . ? C17 C16 C15 120.82(13) . . ? C17 C16 H16 119.0(9) . . ? C15 C16 H16 120.2(9) . . ? C16 C17 C18 120.14(14) . . ? C16 C17 H17 119.7(11) . . ? C18 C17 H17 120.2(11) . . ? C19 C18 C17 119.59(13) . . ? C19 C18 H18 120.6(10) . . ? C17 C18 H18 119.8(10) . . ? C18 C19 C20 120.36(13) . . ? C18 C19 H19 122.0(10) . . ? C20 C19 H19 117.6(10) . . ? C19 C20 C15 120.81(14) . . ? C19 C20 H20 120.8(9) . . ? C15 C20 H20 118.4(9) . . ? O1 C21 O2 123.45(10) . . ? O1 C21 C1 124.40(10) . . ? O2 C21 C1 111.93(9) . . ? O2 C22 H22a 112.8(11) . . ? O2 C22 H22b 105.8(10) . . ? H22a C22 H22b 114.9(14) . . ? O2 C22 H22c 107.0(11) . . ? H22a C22 H22c 106.5(15) . . ? H22b C22 H22c 109.5(15) . . ? C24 C23 C28 118.12(10) . . ? C24 C23 N1 119.67(10) . . ? C28 C23 N1 122.16(10) . . ? C23 C24 C25 121.51(11) . . ? C23 C24 H24 118.4(7) . . ? C25 C24 H24 120.1(7) . . ? C24 C25 C26 119.27(11) . . ? C24 C25 H25 120.5(9) . . ? C26 C25 H25 120.1(9) . . ? O3 C26 C27 115.30(11) . . ? O3 C26 C25 124.88(11) . . ? C27 C26 C25 119.79(11) . . ? C28 C27 C26 120.29(11) . . ? C28 C27 H27 119.3(9) . . ? C26 C27 H27 120.3(9) . . ? C27 C28 C23 120.98(11) . . ? C27 C28 H28 119.6(8) . . ? C23 C28 H28 119.4(8) . . ? O3 C29 H29a 112.8(10) . . ? O3 C29 H29b 104.6(11) . . ? H29a C29 H29b 110.2(14) . . ? O3 C29 H29c 111.9(10) . . ? H29a C29 H29c 107.1(14) . . ? H29b C29 H29c 110.3(14) . . ? N1 C30 C31 109.60(10) . . ? N1 C30 H30a 108.5(7) . . ? C31 C30 H30a 109.6(7) . . ? N1 C30 H30b 112.4(8) . . ? C31 C30 H30b 111.1(8) . . ? H30a C30 H30b 105.5(10) . . ? C30 C31 H31a 108.9(10) . . ? C30 C31 H31b 112.2(9) . . ? H31a C31 H31b 107.9(13) . . ? C30 C31 H31c 112.4(10) . . ? H31a C31 H31c 107.7(14) . . ? H31b C31 H31c 107.5(13) . . ? C23 N1 C30 112.34(8) . . ? C23 N1 C1 115.96(8) . . ? C30 N1 C1 115.93(8) . . ? C21 O2 C22 116.17(9) . . ? C26 O3 C29 117.83(11) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 64.73 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.108 _refine_diff_density_min -0.127 _refine_diff_density_rms 0.032