data_d:\lf\已整理~1\手性螺旋\结构\lf62\b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H20 Cd N2 O4' _chemical_formula_weight 452.77 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M P3(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 'y, x, -z' _cell_length_a 11.9079(8) _cell_length_b 11.9079(8) _cell_length_c 21.104(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2591.6(4) _cell_formula_units_Z 6 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6323 _cell_measurement_theta_min 3.4239 _cell_measurement_theta_max 24.7121 _exptl_crystal_description Prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.6000 _exptl_crystal_size_mid 0.0800 _exptl_crystal_size_min 0.0500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1368 _exptl_absorpt_coefficient_mu 1.292 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7086 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; empirical from equivalent reflections (XEMP in SHELXTL; Siemens,1994) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ; Mercury70 (2x2 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 16010 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.42 _diffrn_reflns_theta_max 24.70 _reflns_number_total 2932 _reflns_number_gt 2894 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0630P)^2^+4.3006P] 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 mixed _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(5) _refine_ls_number_reflns 2932 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.1084 _refine_ls_wR_factor_gt 0.1074 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 Cd1 Cd 0.02211(5) 0.40190(4) 0.07520(2) 0.02774(16) Uani 1 1 d . . . O1 O 0.0570(5) 0.4225(5) -0.0414(2) 0.0439(12) Uani 1 1 d . . . N1 N 0.0143(6) 0.5966(5) 0.0747(3) 0.0315(13) Uani 1 1 d . . . C1 C 0.1768(7) 0.4761(6) -0.0298(3) 0.0334(15) Uani 1 1 d . . . O2 O 0.2210(5) 0.4895(5) 0.0250(2) 0.0461(13) Uani 1 1 d . . . N2 N 0.0198(5) 1.1964(5) 0.0810(2) 0.0249(12) Uani 1 1 d . . . C2 C 0.2753(7) 0.5269(7) -0.0838(3) 0.0333(15) Uani 1 1 d . . . H2A H 0.3101 0.4672 -0.0882 0.040 Uiso 1 1 calc R . . H2B H 0.3484 0.6119 -0.0704 0.040 Uiso 1 1 calc R . . O3 O 0.3233(5) 0.8645(4) -0.1609(2) 0.0416(12) Uani 1 1 d . . . C3 C 0.2325(7) 0.5450(7) -0.1504(3) 0.0378(17) Uani 1 1 d . . . O4 O 0.2792(5) 0.7916(5) -0.0652(2) 0.0398(12) Uani 1 1 d . . . C4 C 0.1340(10) 0.4187(7) -0.1823(4) 0.062(3) Uani 1 1 d . . . H4A H 0.0443 0.3958 -0.1710 0.074 Uiso 1 1 calc R . . H4B H 0.1482 0.3466 -0.1699 0.074 Uiso 1 1 calc R . . C5 C 0.3510(8) 0.6000(8) -0.1962(4) 0.048(2) Uani 1 1 d . . . H5A H 0.3852 0.6937 -0.2035 0.058 Uiso 1 1 calc R . . H5B H 0.4210 0.5885 -0.1777 0.058 Uiso 1 1 calc R . . C6 C 0.1590(12) 0.4479(9) -0.2537(4) 0.079(4) Uani 1 1 d . . . H6A H 0.1250 0.3670 -0.2787 0.095 Uiso 1 1 calc R . . H6B H 0.1187 0.4982 -0.2692 0.095 Uiso 1 1 calc R . . C7 C 0.3059(11) 0.5274(11) -0.2574(5) 0.071(3) Uani 1 1 d . . . H7A H 0.3430 0.4699 -0.2631 0.085 Uiso 1 1 calc R . . H7B H 0.3331 0.5885 -0.2936 0.085 Uiso 1 1 calc R . . C8 C 0.1755(7) 0.6366(6) -0.1483(3) 0.0385(18) Uani 1 1 d . . . H8A H 0.1487 0.6444 -0.1917 0.046 Uiso 1 1 calc R . . H8B H 0.0965 0.5958 -0.1216 0.046 Uiso 1 1 calc R . . C9 C 0.2653(6) 0.7718(6) -0.1231(3) 0.0262(14) Uani 1 1 d . . . C10 C 0.1200(7) 0.7070(7) 0.0578(3) 0.0341(17) Uani 1 1 d . . . H10 H 0.1937 0.7036 0.0431 0.041 Uiso 1 1 calc R . . C11 C -0.0893(7) 0.6039(7) 0.0932(4) 0.0387(19) Uani 1 1 d . . . H11 H -0.1650 0.5262 0.1055 0.046 Uiso 1 1 calc R . . C12 C 0.1262(7) 0.8265(7) 0.0608(3) 0.0351(17) Uani 1 1 d . . . H12 H 0.2047 0.9030 0.0502 0.042 Uiso 1 1 calc R . . C13 C -0.0922(7) 0.7178(6) 0.0954(4) 0.0381(18) Uani 1 1 d . . . H13 H -0.1693 0.7168 0.1080 0.046 Uiso 1 1 calc R . . C14 C 0.0181(6) 0.8352(7) 0.0792(3) 0.0305(15) Uani 1 1 d . . . C15 C 0.1307(7) 1.1929(7) 0.0778(4) 0.0382(17) Uani 1 1 d . . . H15 H 0.2104 1.2727 0.0761 0.046 Uiso 1 1 calc R . . C16 C -0.0879(7) 1.0834(7) 0.0859(4) 0.0393(18) Uani 1 1 d . . . H16 H -0.1674 1.0833 0.0900 0.047 Uiso 1 1 calc R . . C17 C -0.0923(8) 0.9651(8) 0.0854(4) 0.0428(19) Uani 1 1 d . . . H17 H -0.1731 0.8868 0.0881 0.051 Uiso 1 1 calc R . . C18 C 0.1341(7) 1.0786(7) 0.0769(4) 0.0394(18) Uani 1 1 d . . . H18 H 0.2148 1.0812 0.0733 0.047 Uiso 1 1 calc R . . C19 C 0.0216(7) 0.9615(7) 0.0810(3) 0.0273(15) 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 Cd1 0.0291(3) 0.0258(3) 0.0295(2) 0.00090(19) 0.0028(2) 0.0146(2) O1 0.035(3) 0.035(3) 0.043(3) 0.002(2) 0.009(2) 0.004(2) N1 0.031(3) 0.028(3) 0.037(3) 0.000(3) 0.002(3) 0.016(3) C1 0.043(4) 0.024(3) 0.035(4) 0.003(3) 0.013(3) 0.018(3) O2 0.045(3) 0.050(3) 0.038(3) 0.007(3) 0.008(2) 0.020(3) N2 0.034(3) 0.021(3) 0.022(3) 0.003(2) 0.006(2) 0.015(2) C2 0.044(4) 0.026(4) 0.040(4) 0.005(3) 0.005(3) 0.024(3) O3 0.058(3) 0.027(2) 0.032(3) 0.007(2) 0.003(2) 0.015(3) C3 0.051(5) 0.027(4) 0.036(4) 0.000(3) 0.010(3) 0.020(3) O4 0.046(3) 0.037(3) 0.027(3) -0.003(2) 0.005(2) 0.013(3) C4 0.085(7) 0.031(4) 0.044(5) 0.000(4) 0.001(5) 0.010(4) C5 0.064(5) 0.046(5) 0.037(4) 0.014(4) 0.023(4) 0.031(4) C6 0.141(11) 0.036(5) 0.045(5) -0.017(4) -0.012(6) 0.033(6) C7 0.097(8) 0.063(7) 0.055(6) 0.001(5) 0.018(5) 0.042(7) C8 0.048(4) 0.024(3) 0.039(4) -0.008(3) -0.009(3) 0.015(3) C9 0.018(3) 0.023(3) 0.034(4) -0.001(3) -0.001(3) 0.008(3) C10 0.038(4) 0.033(4) 0.039(4) 0.009(3) 0.016(3) 0.023(3) C11 0.024(4) 0.023(4) 0.062(5) 0.001(4) 0.003(3) 0.007(3) C12 0.031(4) 0.031(4) 0.042(4) 0.007(3) 0.004(3) 0.014(3) C13 0.025(4) 0.025(4) 0.066(5) 0.003(3) 0.010(3) 0.015(3) C14 0.035(4) 0.036(4) 0.029(4) 0.003(3) 0.001(3) 0.024(3) C15 0.028(4) 0.032(4) 0.050(4) 0.003(3) 0.002(3) 0.012(3) C16 0.042(5) 0.031(4) 0.057(5) 0.006(3) 0.012(4) 0.027(4) C17 0.037(4) 0.043(5) 0.056(5) 0.007(4) 0.012(4) 0.026(4) C18 0.028(4) 0.043(5) 0.050(5) 0.009(4) 0.011(3) 0.019(3) C19 0.037(4) 0.026(4) 0.022(3) 0.003(3) 0.005(3) 0.018(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 Cd1 O2 2.313(5) . ? Cd1 O3 2.362(4) 2_665 ? Cd1 N1 2.366(6) . ? Cd1 O4 2.388(5) 6_455 ? Cd1 O3 2.431(4) 6_455 ? Cd1 N2 2.437(5) 1_545 ? Cd1 O1 2.487(5) . ? Cd1 C1 2.731(7) . ? O1 C1 1.262(8) . ? N1 C10 1.336(9) . ? N1 C11 1.338(9) . ? C1 O2 1.248(9) . ? C1 C2 1.527(9) . ? N2 C16 1.319(9) . ? N2 C15 1.344(9) . ? N2 Cd1 2.437(5) 1_565 ? C2 C3 1.546(10) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 C9 1.254(7) . ? O3 Cd1 2.362(4) 3_564 ? O3 Cd1 2.431(4) 6_565 ? C3 C4 1.525(10) . ? C3 C8 1.548(10) . ? C3 C5 1.559(10) . ? O4 C9 1.239(8) . ? O4 Cd1 2.388(5) 6_565 ? C4 C6 1.541(12) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C7 1.497(13) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.519(15) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.515(8) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C10 C12 1.389(10) . ? C10 H10 0.9500 . ? C11 C13 1.374(10) . ? C11 H11 0.9500 . ? C12 C14 1.398(9) . ? C12 H12 0.9500 . ? C13 C14 1.400(10) . ? C13 H13 0.9500 . ? C14 C19 1.485(9) . ? C15 C18 1.381(10) . ? C15 H15 0.9500 . ? C16 C17 1.383(10) . ? C16 H16 0.9500 . ? C17 C19 1.380(10) . ? C17 H17 0.9500 . ? C18 C19 1.370(10) . ? C18 H18 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 O2 Cd1 O3 87.64(17) . 2_665 ? O2 Cd1 N1 95.1(2) . . ? O3 Cd1 N1 91.1(2) 2_665 . ? O2 Cd1 O4 147.15(17) . 6_455 ? O3 Cd1 O4 124.72(16) 2_665 6_455 ? N1 Cd1 O4 90.15(19) . 6_455 ? O2 Cd1 O3 158.97(17) . 6_455 ? O3 Cd1 O3 71.61(17) 2_665 6_455 ? N1 Cd1 O3 88.84(19) . 6_455 ? O4 Cd1 O3 53.17(15) 6_455 6_455 ? O2 Cd1 N2 88.32(19) . 1_545 ? O3 Cd1 N2 87.84(18) 2_665 1_545 ? N1 Cd1 N2 176.37(18) . 1_545 ? O4 Cd1 N2 87.6(2) 6_455 1_545 ? O3 Cd1 N2 87.54(18) 6_455 1_545 ? O2 Cd1 O1 54.53(17) . . ? O3 Cd1 O1 142.01(16) 2_665 . ? N1 Cd1 O1 89.17(19) . . ? O4 Cd1 O1 93.26(16) 6_455 . ? O3 Cd1 O1 146.36(15) 6_455 . ? N2 Cd1 O1 93.78(16) 1_545 . ? O2 Cd1 C1 27.1(2) . . ? O3 Cd1 C1 114.58(19) 2_665 . ? N1 Cd1 C1 91.7(2) . . ? O4 Cd1 C1 120.61(19) 6_455 . ? O3 Cd1 C1 173.76(19) 6_455 . ? N2 Cd1 C1 91.88(18) 1_545 . ? O1 Cd1 C1 27.49(18) . . ? C1 O1 Cd1 87.1(4) . . ? C10 N1 C11 117.4(6) . . ? C10 N1 Cd1 119.0(5) . . ? C11 N1 Cd1 123.5(5) . . ? O2 C1 O1 122.9(6) . . ? O2 C1 C2 116.7(6) . . ? O1 C1 C2 120.4(6) . . ? O2 C1 Cd1 57.5(3) . . ? O1 C1 Cd1 65.4(4) . . ? C2 C1 Cd1 173.9(5) . . ? C1 O2 Cd1 95.5(4) . . ? C16 N2 C15 116.2(6) . . ? C16 N2 Cd1 123.0(4) . 1_565 ? C15 N2 Cd1 120.7(5) . 1_565 ? C1 C2 C3 119.5(6) . . ? C1 C2 H2A 107.4 . . ? C3 C2 H2A 107.4 . . ? C1 C2 H2B 107.4 . . ? C3 C2 H2B 107.4 . . ? H2A C2 H2B 107.0 . . ? C9 O3 Cd1 158.6(4) . 3_564 ? C9 O3 Cd1 92.1(4) . 6_565 ? Cd1 O3 Cd1 108.39(17) 3_564 6_565 ? C4 C3 C2 114.1(6) . . ? C4 C3 C8 108.4(7) . . ? C2 C3 C8 111.3(6) . . ? C4 C3 C5 103.2(6) . . ? C2 C3 C5 109.3(6) . . ? C8 C3 C5 110.3(6) . . ? C9 O4 Cd1 94.5(4) . 6_565 ? C3 C4 C6 104.0(7) . . ? C3 C4 H4A 110.9 . . ? C6 C4 H4A 110.9 . . ? C3 C4 H4B 110.9 . . ? C6 C4 H4B 110.9 . . ? H4A C4 H4B 109.0 . . ? C7 C5 C3 107.7(7) . . ? C7 C5 H5A 110.2 . . ? C3 C5 H5A 110.2 . . ? C7 C5 H5B 110.2 . . ? C3 C5 H5B 110.2 . . ? H5A C5 H5B 108.5 . . ? C7 C6 C4 102.9(8) . . ? C7 C6 H6A 111.2 . . ? C4 C6 H6A 111.2 . . ? C7 C6 H6B 111.2 . . ? C4 C6 H6B 111.2 . . ? H6A C6 H6B 109.1 . . ? C5 C7 C6 106.5(8) . . ? C5 C7 H7A 110.4 . . ? C6 C7 H7A 110.4 . . ? C5 C7 H7B 110.4 . . ? C6 C7 H7B 110.4 . . ? H7A C7 H7B 108.6 . . ? C9 C8 C3 115.7(6) . . ? C9 C8 H8A 108.4 . . ? C3 C8 H8A 108.4 . . ? C9 C8 H8B 108.4 . . ? C3 C8 H8B 108.4 . . ? H8A C8 H8B 107.4 . . ? O4 C9 O3 119.8(6) . . ? O4 C9 C8 120.3(6) . . ? O3 C9 C8 119.8(6) . . ? N1 C10 C12 122.5(7) . . ? N1 C10 H10 118.8 . . ? C12 C10 H10 118.8 . . ? N1 C11 C13 123.6(7) . . ? N1 C11 H11 118.2 . . ? C13 C11 H11 118.2 . . ? C10 C12 C14 120.6(7) . . ? C10 C12 H12 119.7 . . ? C14 C12 H12 119.7 . . ? C11 C13 C14 120.2(7) . . ? C11 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C12 C14 C13 115.6(7) . . ? C12 C14 C19 121.5(7) . . ? C13 C14 C19 122.9(6) . . ? N2 C15 C18 122.9(7) . . ? N2 C15 H15 118.5 . . ? C18 C15 H15 118.5 . . ? N2 C16 C17 124.1(7) . . ? N2 C16 H16 118.0 . . ? C17 C16 H16 118.0 . . ? C19 C17 C16 119.6(8) . . ? C19 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C19 C18 C15 120.4(7) . . ? C19 C18 H18 119.8 . . ? C15 C18 H18 119.8 . . ? C18 C19 C17 116.6(7) . . ? C18 C19 C14 123.2(7) . . ? C17 C19 C14 120.2(7) . . ? 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 O2 Cd1 O1 C1 -1.6(4) . . . . ? O3 Cd1 O1 C1 4.5(5) 2_665 . . . ? N1 Cd1 O1 C1 95.3(4) . . . . ? O4 Cd1 O1 C1 -174.6(4) 6_455 . . . ? O3 Cd1 O1 C1 -178.0(4) 6_455 . . . ? N2 Cd1 O1 C1 -86.8(4) 1_545 . . . ? O2 Cd1 N1 C10 -9.8(5) . . . . ? O3 Cd1 N1 C10 78.0(5) 2_665 . . . ? O4 Cd1 N1 C10 -157.3(5) 6_455 . . . ? O3 Cd1 N1 C10 149.6(5) 6_455 . . . ? N2 Cd1 N1 C10 152(3) 1_545 . . . ? O1 Cd1 N1 C10 -64.0(5) . . . . ? C1 Cd1 N1 C10 -36.7(5) . . . . ? O2 Cd1 N1 C11 173.3(6) . . . . ? O3 Cd1 N1 C11 -99.0(6) 2_665 . . . ? O4 Cd1 N1 C11 25.8(6) 6_455 . . . ? O3 Cd1 N1 C11 -27.4(6) 6_455 . . . ? N2 Cd1 N1 C11 -25(3) 1_545 . . . ? O1 Cd1 N1 C11 119.0(6) . . . . ? C1 Cd1 N1 C11 146.4(6) . . . . ? Cd1 O1 C1 O2 2.9(7) . . . . ? Cd1 O1 C1 C2 -177.9(6) . . . . ? O3 Cd1 C1 O2 5.9(5) 2_665 . . . ? N1 Cd1 C1 O2 97.9(4) . . . . ? O4 Cd1 C1 O2 -170.9(4) 6_455 . . . ? O3 Cd1 C1 O2 -167.1(17) 6_455 . . . ? N2 Cd1 C1 O2 -82.6(4) 1_545 . . . ? O1 Cd1 C1 O2 -177.2(7) . . . . ? O2 Cd1 C1 O1 177.2(7) . . . . ? O3 Cd1 C1 O1 -176.9(4) 2_665 . . . ? N1 Cd1 C1 O1 -84.9(4) . . . . ? O4 Cd1 C1 O1 6.3(5) 6_455 . . . ? O3 Cd1 C1 O1 10(2) 6_455 . . . ? N2 Cd1 C1 O1 94.6(4) 1_545 . . . ? O2 Cd1 C1 C2 -20(4) . . . . ? O3 Cd1 C1 C2 -14(5) 2_665 . . . ? N1 Cd1 C1 C2 78(5) . . . . ? O4 Cd1 C1 C2 169(5) 6_455 . . . ? O3 Cd1 C1 C2 173(4) 6_455 . . . ? N2 Cd1 C1 C2 -102(5) 1_545 . . . ? O1 Cd1 C1 C2 163(5) . . . . ? O1 C1 O2 Cd1 -3.1(7) . . . . ? C2 C1 O2 Cd1 177.7(5) . . . . ? O3 Cd1 O2 C1 -174.6(4) 2_665 . . . ? N1 Cd1 O2 C1 -83.7(4) . . . . ? O4 Cd1 O2 C1 14.6(6) 6_455 . . . ? O3 Cd1 O2 C1 176.1(5) 6_455 . . . ? N2 Cd1 O2 C1 97.5(4) 1_545 . . . ? O1 Cd1 O2 C1 1.6(4) . . . . ? O2 C1 C2 C3 -165.0(6) . . . . ? O1 C1 C2 C3 15.7(10) . . . . ? Cd1 C1 C2 C3 -146(4) . . . . ? C1 C2 C3 C4 -66.1(9) . . . . ? C1 C2 C3 C8 56.9(8) . . . . ? C1 C2 C3 C5 178.9(6) . . . . ? C2 C3 C4 C6 -151.9(8) . . . . ? C8 C3 C4 C6 83.5(9) . . . . ? C5 C3 C4 C6 -33.4(10) . . . . ? C4 C3 C5 C7 14.6(9) . . . . ? C2 C3 C5 C7 136.5(7) . . . . ? C8 C3 C5 C7 -101.0(8) . . . . ? C3 C4 C6 C7 40.0(10) . . . . ? C3 C5 C7 C6 10.2(10) . . . . ? C4 C6 C7 C5 -30.7(10) . . . . ? C4 C3 C8 C9 -175.0(6) . . . . ? C2 C3 C8 C9 58.8(8) . . . . ? C5 C3 C8 C9 -62.7(8) . . . . ? Cd1 O4 C9 O3 6.7(7) 6_565 . . . ? Cd1 O4 C9 C8 -171.6(5) 6_565 . . . ? Cd1 O3 C9 O4 -169.6(9) 3_564 . . . ? Cd1 O3 C9 O4 -6.5(7) 6_565 . . . ? Cd1 O3 C9 C8 8.7(17) 3_564 . . . ? Cd1 O3 C9 C8 171.8(6) 6_565 . . . ? C3 C8 C9 O4 -81.1(8) . . . . ? C3 C8 C9 O3 100.6(8) . . . . ? C11 N1 C10 C12 2.0(11) . . . . ? Cd1 N1 C10 C12 -175.1(5) . . . . ? C10 N1 C11 C13 0.2(11) . . . . ? Cd1 N1 C11 C13 177.2(6) . . . . ? N1 C10 C12 C14 -3.0(11) . . . . ? N1 C11 C13 C14 -1.6(13) . . . . ? C10 C12 C14 C13 1.5(10) . . . . ? C10 C12 C14 C19 -178.3(7) . . . . ? C11 C13 C14 C12 0.6(11) . . . . ? C11 C13 C14 C19 -179.6(7) . . . . ? C16 N2 C15 C18 2.7(10) . . . . ? Cd1 N2 C15 C18 -175.9(5) 1_565 . . . ? C15 N2 C16 C17 -2.5(11) . . . . ? Cd1 N2 C16 C17 176.0(6) 1_565 . . . ? N2 C16 C17 C19 1.5(13) . . . . ? N2 C15 C18 C19 -1.8(12) . . . . ? C15 C18 C19 C17 0.6(11) . . . . ? C15 C18 C19 C14 178.9(6) . . . . ? C16 C17 C19 C18 -0.5(11) . . . . ? C16 C17 C19 C14 -178.8(6) . . . . ? C12 C14 C19 C18 -12.8(11) . . . . ? C13 C14 C19 C18 167.5(7) . . . . ? C12 C14 C19 C17 165.5(7) . . . . ? C13 C14 C19 C17 -14.3(11) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.70 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.653 _refine_diff_density_min -0.446 _refine_diff_density_rms 0.088