data_mgn6s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_absolute_configuration syn _chemical_melting_point ? _chemical_formula_moiety 'C26 H34 N2 O5' _chemical_formula_sum 'C26 H34 N2 O5' _chemical_formula_weight 454.55 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) 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 9.212(4) _cell_length_b 10.137(4) _cell_length_c 25.140(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2347.7(18) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 1465 _cell_measurement_theta_min 2.166 _cell_measurement_theta_max 28.127 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9833 _exptl_absorpt_correction_T_max 0.9938 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 10122 _diffrn_reflns_av_R_equivalents 0.0862 _diffrn_reflns_av_sigmaI/netI 0.1801 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 28.16 _reflns_number_total 5134 _reflns_number_gt 2456 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0781P)^2^+4.8582P] 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 noref _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 2(3) _refine_ls_number_reflns 5134 _refine_ls_number_parameters 302 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1394 _refine_ls_R_factor_gt 0.0936 _refine_ls_wR_factor_ref 0.2033 _refine_ls_wR_factor_gt 0.1310 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _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 O4 O 0.4388(5) 1.0565(4) 0.09074(18) 0.0294(11) Uani 1 1 d . . . O2 O 0.0970(5) 1.1874(5) 0.2029(2) 0.0442(13) Uani 1 1 d . . . H2 H 0.1433 1.2578 0.1980 0.066 Uiso 1 1 calc R . . O1 O 0.4538(5) 0.7759(4) 0.07161(16) 0.0292(11) Uani 1 1 d . . . O3 O 0.2378(5) 1.1758(5) 0.0667(2) 0.0454(13) Uani 1 1 d . . . N1 N 0.2264(5) 1.0046(5) 0.1252(2) 0.0304(13) Uani 1 1 d . . . C15 C 0.5401(8) 1.1348(6) 0.0575(3) 0.0320(16) Uani 1 1 d . . . C1 C 0.4383(8) 0.6536(6) 0.0451(3) 0.0326(16) Uani 1 1 d . . . C12 C 0.0700(7) 1.0176(7) 0.1356(3) 0.0369(18) Uani 1 1 d . . . H12 H 0.0132 0.9933 0.1031 0.044 Uiso 1 1 calc R . . C5 C 0.2922(7) 0.8803(6) 0.1451(3) 0.0287(15) Uani 1 1 d . . . H5 H 0.3730 0.8983 0.1707 0.034 Uiso 1 1 calc R . . C7 C 0.1198(8) 0.6885(7) 0.1349(3) 0.0388(18) Uani 1 1 d . . . H7 H 0.0324 0.7140 0.1136 0.047 Uiso 1 1 calc R . . C25 C 0.5236(9) 0.6752(10) 0.2609(3) 0.059(2) Uani 1 1 d . . . H25A H 0.5000 0.7674 0.2706 0.071 Uiso 1 1 calc R . . H25B H 0.5953 0.6432 0.2872 0.071 Uiso 1 1 calc R . . N2 N 0.2781(7) 0.6218(7) 0.2269(3) 0.0501(18) Uani 1 1 d . . . O5 O 0.2596(7) 0.4075(6) 0.2020(3) 0.0678(19) Uani 1 1 d . . . C4 C 0.3357(7) 0.7833(7) 0.1045(3) 0.0296(15) Uani 1 1 d . . . C14 C 0.2955(7) 1.0871(7) 0.0912(3) 0.0305(15) Uani 1 1 d . . . C18 C 0.6825(7) 1.0617(7) 0.0678(3) 0.0375(17) Uani 1 1 d . . . H18A H 0.6950 1.0487 0.1061 0.056 Uiso 1 1 calc R . . H18B H 0.7637 1.1138 0.0539 0.056 Uiso 1 1 calc R . . H18C H 0.6800 0.9758 0.0500 0.056 Uiso 1 1 calc R . . C3 C 0.2463(8) 0.6764(6) 0.0992(2) 0.0315(16) Uani 1 1 d . . . C19 C 0.5578(9) 0.6200(8) 0.0086(3) 0.047(2) Uani 1 1 d . . . H19A H 0.5485 0.6747 -0.0238 0.056 Uiso 1 1 calc R . . H19B H 0.5474 0.5266 -0.0022 0.056 Uiso 1 1 calc R . . C21 C 0.7210(9) 0.6041(8) 0.0865(3) 0.047(2) Uani 1 1 d . . . C10 C 0.2026(9) 0.7484(9) 0.2276(3) 0.052(2) Uani 1 1 d . . . H10A H 0.2645 0.8133 0.2464 0.062 Uiso 1 1 calc R . . H10B H 0.1123 0.7382 0.2486 0.062 Uiso 1 1 calc R . . C11 C 0.0467(9) 0.9136(8) 0.1796(3) 0.046(2) Uani 1 1 d . . . H11A H -0.0516 0.8748 0.1766 0.055 Uiso 1 1 calc R . . H11B H 0.0557 0.9552 0.2151 0.055 Uiso 1 1 calc R . . C2 C 0.3147(8) 0.5935(7) 0.0604(3) 0.0388(18) Uani 1 1 d . . . H2A H 0.2793 0.5112 0.0477 0.047 Uiso 1 1 calc R . . C6 C 0.1629(7) 0.8052(7) 0.1729(3) 0.0345(17) Uani 1 1 d . . . C13 C 0.0248(8) 1.1513(8) 0.1552(3) 0.042(2) Uani 1 1 d . . . H13A H 0.0461 1.2178 0.1274 0.051 Uiso 1 1 calc R . . H13B H -0.0813 1.1515 0.1615 0.051 Uiso 1 1 calc R . . C20 C 0.7097(9) 0.6401(8) 0.0320(3) 0.051(2) Uani 1 1 d . . . H20A H 0.7799 0.5871 0.0112 0.061 Uiso 1 1 calc R . . H20B H 0.7370 0.7340 0.0281 0.061 Uiso 1 1 calc R . . C16 C 0.5006(8) 1.1224(9) -0.0009(3) 0.052(2) Uani 1 1 d . . . H16A H 0.5076 1.0298 -0.0118 0.078 Uiso 1 1 calc R . . H16B H 0.5676 1.1757 -0.0223 0.078 Uiso 1 1 calc R . . H16C H 0.4011 1.1538 -0.0064 0.078 Uiso 1 1 calc R . . C24 C 0.5951(10) 0.6782(11) 0.2096(4) 0.065(3) Uani 1 1 d . . . H24A H 0.6696 0.7486 0.2108 0.078 Uiso 1 1 calc R . . H24B H 0.5222 0.7050 0.1828 0.078 Uiso 1 1 calc R . . C9 C 0.2157(8) 0.5214(9) 0.1997(3) 0.048(2) Uani 1 1 d . . . C8 C 0.0866(8) 0.5634(8) 0.1670(3) 0.049(2) Uani 1 1 d . . . H8A H 0.0031 0.5802 0.1908 0.059 Uiso 1 1 calc R . . H8B H 0.0595 0.4913 0.1424 0.059 Uiso 1 1 calc R . . C26 C 0.3902(9) 0.5964(11) 0.2679(3) 0.063(3) Uani 1 1 d . . . H26A H 0.3486 0.6157 0.3034 0.076 Uiso 1 1 calc R . . H26B H 0.4160 0.5016 0.2671 0.076 Uiso 1 1 calc R . . C17 C 0.5492(10) 1.2760(7) 0.0767(4) 0.064(3) Uani 1 1 d . . . H17A H 0.4569 1.3208 0.0696 0.096 Uiso 1 1 calc R . . H17B H 0.6276 1.3216 0.0579 0.096 Uiso 1 1 calc R . . H17C H 0.5688 1.2769 0.1150 0.096 Uiso 1 1 calc R . . C23 C 0.6657(11) 0.5576(11) 0.1903(4) 0.069(3) Uani 1 1 d . . . H23A H 0.5986 0.4819 0.1937 0.082 Uiso 1 1 calc R . . H23B H 0.7534 0.5389 0.2117 0.082 Uiso 1 1 calc R . . C22 C 0.7071(9) 0.5763(11) 0.1330(4) 0.066(3) Uani 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 O4 0.025(2) 0.031(2) 0.032(3) 0.009(2) 0.011(2) 0.006(2) O2 0.039(3) 0.055(3) 0.038(3) -0.008(3) 0.000(3) -0.001(3) O1 0.031(2) 0.036(2) 0.021(2) 0.0029(19) 0.009(2) 0.004(2) O3 0.037(3) 0.048(3) 0.051(3) 0.018(3) 0.008(3) 0.021(2) N1 0.017(3) 0.038(3) 0.036(3) 0.005(3) 0.011(3) 0.018(2) C15 0.035(4) 0.027(3) 0.035(4) 0.006(3) 0.011(4) -0.003(3) C1 0.046(4) 0.025(3) 0.027(4) -0.006(3) -0.006(4) -0.004(3) C12 0.015(3) 0.060(5) 0.035(4) -0.007(4) 0.008(3) 0.010(3) C5 0.029(3) 0.026(3) 0.031(4) 0.014(3) -0.001(3) -0.005(3) C7 0.034(4) 0.041(4) 0.042(4) 0.011(4) 0.000(4) -0.014(3) C25 0.043(5) 0.088(6) 0.047(5) 0.018(5) -0.003(4) -0.006(5) N2 0.041(4) 0.070(5) 0.039(4) 0.028(3) -0.006(3) -0.013(4) O5 0.058(4) 0.062(4) 0.083(4) 0.040(3) -0.038(4) -0.014(3) C4 0.024(3) 0.039(4) 0.026(3) 0.006(3) 0.006(3) -0.007(3) C14 0.017(3) 0.042(4) 0.032(4) 0.007(3) 0.007(3) 0.008(3) C18 0.024(4) 0.051(4) 0.037(4) -0.003(4) 0.007(3) -0.002(3) C3 0.036(4) 0.036(3) 0.023(3) 0.004(3) -0.003(3) -0.009(3) C19 0.062(5) 0.050(4) 0.030(4) -0.003(4) 0.011(4) 0.015(4) C21 0.038(4) 0.059(5) 0.045(5) -0.002(4) 0.012(4) -0.008(4) C10 0.047(5) 0.087(6) 0.023(4) 0.012(4) -0.002(4) -0.023(5) C11 0.041(4) 0.068(5) 0.029(4) 0.003(4) 0.020(4) 0.000(4) C2 0.050(5) 0.042(4) 0.025(4) 0.003(3) -0.009(4) -0.010(4) C6 0.028(4) 0.047(4) 0.029(4) 0.003(3) 0.009(3) -0.008(3) C13 0.027(4) 0.070(5) 0.030(4) -0.012(4) -0.007(3) 0.017(4) C20 0.049(5) 0.055(5) 0.049(5) 0.008(4) 0.029(4) 0.013(4) C16 0.029(4) 0.093(7) 0.034(4) 0.023(5) 0.003(4) -0.012(4) C24 0.050(6) 0.096(7) 0.049(5) 0.016(6) -0.003(5) 0.010(5) C9 0.034(4) 0.067(6) 0.041(5) 0.032(4) -0.014(4) -0.014(4) C8 0.027(4) 0.063(5) 0.056(5) 0.032(5) -0.015(4) -0.014(4) C26 0.041(5) 0.122(8) 0.026(4) 0.031(5) -0.015(4) -0.020(5) C17 0.063(6) 0.029(4) 0.100(8) -0.011(4) 0.008(6) -0.005(4) C23 0.066(6) 0.097(8) 0.042(5) 0.012(5) 0.003(5) -0.001(6) C22 0.039(5) 0.104(7) 0.054(6) 0.001(6) -0.008(5) 0.021(5) _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 O4 C14 1.357(7) . ? O4 C15 1.484(8) . ? O2 C13 1.418(8) . ? O2 H2 0.8400 . ? O1 C4 1.369(7) . ? O1 C1 1.415(7) . ? O3 C14 1.212(8) . ? N1 C14 1.355(8) . ? N1 C12 1.471(8) . ? N1 C5 1.485(8) . ? C15 C17 1.512(9) . ? C15 C16 1.517(10) . ? C15 C18 1.529(9) . ? C1 C2 1.347(10) . ? C1 C19 1.472(10) . ? C12 C13 1.502(10) . ? C12 C11 1.543(10) . ? C12 H12 1.0000 . ? C5 C4 1.472(9) . ? C5 C6 1.577(9) . ? C5 H5 1.0000 . ? C7 C3 1.475(10) . ? C7 C8 1.535(9) . ? C7 C6 1.572(10) . ? C7 H7 1.0000 . ? C25 C24 1.448(12) . ? C25 C26 1.477(12) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? N2 C9 1.355(10) . ? N2 C10 1.460(11) . ? N2 C26 1.481(9) . ? O5 C9 1.225(10) . ? C4 C3 1.368(9) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C3 C2 1.434(10) . ? C19 C20 1.531(12) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C21 C22 1.210(11) . ? C21 C20 1.422(11) . ? C10 C6 1.535(10) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C6 1.543(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C2 H2A 0.9500 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C24 C23 1.468(14) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C9 C8 1.506(10) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C23 C22 1.501(13) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? 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 C14 O4 C15 119.7(5) . . ? C13 O2 H2 109.5 . . ? C4 O1 C1 104.6(5) . . ? C14 N1 C12 121.1(5) . . ? C14 N1 C5 123.0(5) . . ? C12 N1 C5 114.6(5) . . ? O4 C15 C17 111.2(6) . . ? O4 C15 C16 110.5(6) . . ? C17 C15 C16 113.6(7) . . ? O4 C15 C18 100.6(5) . . ? C17 C15 C18 110.9(6) . . ? C16 C15 C18 109.3(6) . . ? C2 C1 O1 110.4(6) . . ? C2 C1 C19 134.8(6) . . ? O1 C1 C19 114.9(6) . . ? N1 C12 C13 114.2(6) . . ? N1 C12 C11 101.7(6) . . ? C13 C12 C11 110.0(6) . . ? N1 C12 H12 110.2 . . ? C13 C12 H12 110.2 . . ? C11 C12 H12 110.2 . . ? C4 C5 N1 116.4(5) . . ? C4 C5 C6 101.0(5) . . ? N1 C5 C6 104.5(5) . . ? C4 C5 H5 111.4 . . ? N1 C5 H5 111.4 . . ? C6 C5 H5 111.4 . . ? C3 C7 C8 114.1(6) . . ? C3 C7 C6 103.5(5) . . ? C8 C7 C6 110.6(6) . . ? C3 C7 H7 109.5 . . ? C8 C7 H7 109.5 . . ? C6 C7 H7 109.5 . . ? C24 C25 C26 119.8(9) . . ? C24 C25 H25A 107.4 . . ? C26 C25 H25A 107.4 . . ? C24 C25 H25B 107.4 . . ? C26 C25 H25B 107.4 . . ? H25A C25 H25B 106.9 . . ? C9 N2 C10 117.7(7) . . ? C9 N2 C26 121.1(7) . . ? C10 N2 C26 118.5(7) . . ? C3 C4 O1 112.1(6) . . ? C3 C4 C5 115.6(6) . . ? O1 C4 C5 132.2(6) . . ? O3 C14 N1 124.9(6) . . ? O3 C14 O4 126.3(6) . . ? N1 C14 O4 108.7(5) . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C4 C3 C2 105.4(6) . . ? C4 C3 C7 110.5(6) . . ? C2 C3 C7 144.1(6) . . ? C1 C19 C20 114.4(6) . . ? C1 C19 H19A 108.7 . . ? C20 C19 H19A 108.7 . . ? C1 C19 H19B 108.7 . . ? C20 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C22 C21 C20 169.6(9) . . ? N2 C10 C6 115.6(7) . . ? N2 C10 H10A 108.4 . . ? C6 C10 H10A 108.4 . . ? N2 C10 H10B 108.4 . . ? C6 C10 H10B 108.4 . . ? H10A C10 H10B 107.4 . . ? C12 C11 C6 108.2(5) . . ? C12 C11 H11A 110.1 . . ? C6 C11 H11A 110.1 . . ? C12 C11 H11B 110.1 . . ? C6 C11 H11B 110.1 . . ? H11A C11 H11B 108.4 . . ? C1 C2 C3 107.5(6) . . ? C1 C2 H2A 126.3 . . ? C3 C2 H2A 126.3 . . ? C10 C6 C11 109.6(6) . . ? C10 C6 C7 108.9(6) . . ? C11 C6 C7 115.3(6) . . ? C10 C6 C5 113.5(6) . . ? C11 C6 C5 103.2(5) . . ? C7 C6 C5 106.5(5) . . ? O2 C13 C12 112.4(6) . . ? O2 C13 H13A 109.1 . . ? C12 C13 H13A 109.1 . . ? O2 C13 H13B 109.1 . . ? C12 C13 H13B 109.1 . . ? H13A C13 H13B 107.9 . . ? C21 C20 C19 113.8(7) . . ? C21 C20 H20A 108.8 . . ? C19 C20 H20A 108.8 . . ? C21 C20 H20B 108.8 . . ? C19 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C25 C24 C23 118.6(9) . . ? C25 C24 H24A 107.7 . . ? C23 C24 H24A 107.7 . . ? C25 C24 H24B 107.7 . . ? C23 C24 H24B 107.7 . . ? H24A C24 H24B 107.1 . . ? O5 C9 N2 123.0(7) . . ? O5 C9 C8 123.6(8) . . ? N2 C9 C8 113.5(7) . . ? C9 C8 C7 111.3(6) . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8B 109.4 . . ? C7 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C25 C26 N2 113.8(7) . . ? C25 C26 H26A 108.8 . . ? N2 C26 H26A 108.8 . . ? C25 C26 H26B 108.8 . . ? N2 C26 H26B 108.8 . . ? H26A C26 H26B 107.7 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C24 C23 C22 109.0(9) . . ? C24 C23 H23A 109.9 . . ? C22 C23 H23A 109.9 . . ? C24 C23 H23B 109.9 . . ? C22 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? C21 C22 C23 169.5(10) . . ? 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 C14 O4 C15 C17 64.8(8) . . . . ? C14 O4 C15 C16 -62.2(8) . . . . ? C14 O4 C15 C18 -177.6(6) . . . . ? C4 O1 C1 C2 1.9(7) . . . . ? C4 O1 C1 C19 -177.4(6) . . . . ? C14 N1 C12 C13 -56.3(9) . . . . ? C5 N1 C12 C13 136.1(6) . . . . ? C14 N1 C12 C11 -174.8(6) . . . . ? C5 N1 C12 C11 17.6(8) . . . . ? C14 N1 C5 C4 -58.3(8) . . . . ? C12 N1 C5 C4 109.0(7) . . . . ? C14 N1 C5 C6 -168.7(6) . . . . ? C12 N1 C5 C6 -1.4(7) . . . . ? C1 O1 C4 C3 -1.8(7) . . . . ? C1 O1 C4 C5 175.3(7) . . . . ? N1 C5 C4 C3 -104.4(7) . . . . ? C6 C5 C4 C3 8.0(8) . . . . ? N1 C5 C4 O1 78.6(9) . . . . ? C6 C5 C4 O1 -169.0(7) . . . . ? C12 N1 C14 O3 -0.4(11) . . . . ? C5 N1 C14 O3 166.0(7) . . . . ? C12 N1 C14 O4 177.6(6) . . . . ? C5 N1 C14 O4 -15.9(9) . . . . ? C15 O4 C14 O3 -0.5(10) . . . . ? C15 O4 C14 N1 -178.5(5) . . . . ? O1 C4 C3 C2 1.0(7) . . . . ? C5 C4 C3 C2 -176.6(6) . . . . ? O1 C4 C3 C7 -179.4(6) . . . . ? C5 C4 C3 C7 3.0(8) . . . . ? C8 C7 C3 C4 -132.7(7) . . . . ? C6 C7 C3 C4 -12.5(7) . . . . ? C8 C7 C3 C2 46.5(13) . . . . ? C6 C7 C3 C2 166.7(9) . . . . ? C2 C1 C19 C20 -132.0(9) . . . . ? O1 C1 C19 C20 47.1(9) . . . . ? C9 N2 C10 C6 -53.7(9) . . . . ? C26 N2 C10 C6 144.9(7) . . . . ? N1 C12 C11 C6 -27.4(8) . . . . ? C13 C12 C11 C6 -148.9(6) . . . . ? O1 C1 C2 C3 -1.3(8) . . . . ? C19 C1 C2 C3 177.8(8) . . . . ? C4 C3 C2 C1 0.2(8) . . . . ? C7 C3 C2 C1 -179.0(9) . . . . ? N2 C10 C6 C11 163.1(6) . . . . ? N2 C10 C6 C7 36.2(8) . . . . ? N2 C10 C6 C5 -82.2(8) . . . . ? C12 C11 C6 C10 148.2(6) . . . . ? C12 C11 C6 C7 -88.6(7) . . . . ? C12 C11 C6 C5 27.1(8) . . . . ? C3 C7 C6 C10 -105.7(6) . . . . ? C8 C7 C6 C10 16.9(8) . . . . ? C3 C7 C6 C11 130.7(6) . . . . ? C8 C7 C6 C11 -106.7(7) . . . . ? C3 C7 C6 C5 17.0(7) . . . . ? C8 C7 C6 C5 139.5(6) . . . . ? C4 C5 C6 C10 104.8(7) . . . . ? N1 C5 C6 C10 -134.1(6) . . . . ? C4 C5 C6 C11 -136.7(6) . . . . ? N1 C5 C6 C11 -15.6(7) . . . . ? C4 C5 C6 C7 -15.0(7) . . . . ? N1 C5 C6 C7 106.2(6) . . . . ? N1 C12 C13 O2 -58.3(8) . . . . ? C11 C12 C13 O2 55.3(8) . . . . ? C22 C21 C20 C19 -22(6) . . . . ? C1 C19 C20 C21 38.4(10) . . . . ? C26 C25 C24 C23 -68.4(12) . . . . ? C10 N2 C9 O5 -170.5(8) . . . . ? C26 N2 C9 O5 -9.6(12) . . . . ? C10 N2 C9 C8 8.8(10) . . . . ? C26 N2 C9 C8 169.7(7) . . . . ? O5 C9 C8 C7 -133.8(8) . . . . ? N2 C9 C8 C7 46.9(10) . . . . ? C3 C7 C8 C9 56.9(9) . . . . ? C6 C7 C8 C9 -59.2(9) . . . . ? C24 C25 C26 N2 -50.4(13) . . . . ? C9 N2 C26 C25 128.8(9) . . . . ? C10 N2 C26 C25 -70.4(10) . . . . ? C25 C24 C23 C22 169.5(8) . . . . ? C20 C21 C22 C23 -27(10) . . . . ? C24 C23 C22 C21 -31(6) . . . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 28.16 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.389 _refine_diff_density_min -0.381 _refine_diff_density_rms 0.082