data_Compound_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H28 Cd N4 O4' _chemical_formula_sum 'C26 H28 Cd N4 O4' _chemical_formula_weight 572.93 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' 'Cd' 'Cd' -0.8075 1.2024 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2841(11) _cell_length_b 10.7513(13) _cell_length_c 13.1913(15) _cell_angle_alpha 75.121(5) _cell_angle_beta 73.020(5) _cell_angle_gamma 83.385(5) _cell_volume 1215.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9819 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 35.31 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.565 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 0.938 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.681 _exptl_absorpt_correction_T_max 0.776 _exptl_absorpt_process_details Empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11102 _diffrn_reflns_av_R_equivalents 0.0055 _diffrn_reflns_av_sigmaI/netI 0.0057 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.45 _reflns_number_total 5551 _reflns_number_gt 5513 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0559P)^2^+2.3883P] 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_number_reflns 5551 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0948 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 0.179845(18) 0.388274(16) -0.005306(13) 0.01798(7) Uani 1 1 d . . . O1 O 0.2099(2) 0.46067(19) 0.15203(17) 0.0244(4) Uani 1 1 d . . . O2 O 0.0205(2) 0.5393(2) 0.08407(17) 0.0280(4) Uani 1 1 d . . . O4 O 0.7341(2) 0.7633(2) 0.12145(18) 0.0286(4) Uani 1 1 d . . . O3 O 0.5943(2) 0.7371(2) 0.01966(17) 0.0259(4) Uani 1 1 d . . . N1 N 0.0303(3) 0.2259(2) 0.12025(19) 0.0222(4) Uani 1 1 d . . . N2 N 0.3179(3) 0.5543(2) -0.13274(19) 0.0213(4) Uani 1 1 d . . . N3 N 0.6128(3) 0.8438(2) -0.4794(2) 0.0277(5) Uani 1 1 d . . . N4 N 0.7177(3) 0.9363(2) -0.5453(2) 0.0285(5) Uani 1 1 d . . . C22 C 0.5132(3) 0.7271(2) -0.2959(2) 0.0186(5) Uani 1 1 d . . . C23 C 0.4200(3) 0.6543(3) -0.3220(2) 0.0216(5) Uani 1 1 d . . . H23 H 0.4221 0.6620 -0.3942 0.026 Uiso 1 1 calc R . . C15 C -0.0838(3) 0.1217(3) 0.3061(2) 0.0242(5) Uani 1 1 d . . . H15 H -0.0925 0.1124 0.3797 0.029 Uiso 1 1 calc R . . C3 C 0.1362(3) 0.6628(2) 0.2842(2) 0.0177(4) Uani 1 1 d . . . C20 C 0.4085(3) 0.6239(3) -0.1085(2) 0.0234(5) Uani 1 1 d . . . H20 H 0.4057 0.6131 -0.0357 0.028 Uiso 1 1 calc R . . C16 C -0.1678(3) 0.0479(3) 0.2736(2) 0.0220(5) Uani 1 1 d . . . C24 C 0.3249(3) 0.5708(3) -0.2390(2) 0.0231(5) Uani 1 1 d . . . H24 H 0.2624 0.5234 -0.2571 0.028 Uiso 1 1 calc R . . C1 C 0.0932(3) 0.5321(2) 0.1536(2) 0.0189(5) Uani 1 1 d . . . C14 C 0.0126(3) 0.2090(3) 0.2277(2) 0.0238(5) Uani 1 1 d . . . H14 H 0.0678 0.2583 0.2503 0.029 Uiso 1 1 calc R . . C21 C 0.5066(3) 0.7113(3) -0.1869(2) 0.0233(5) Uani 1 1 d . . . H21 H 0.5668 0.7586 -0.1667 0.028 Uiso 1 1 calc R . . C13 C 0.6143(3) 0.7854(3) 0.0913(2) 0.0223(5) Uani 1 1 d . . . C10 C 0.3643(3) 0.7972(2) 0.2369(2) 0.0190(5) Uani 1 1 d . . . C5 C 0.2637(3) 0.7346(2) 0.1915(2) 0.0187(5) Uani 1 1 d . . . H5A H 0.3244 0.6746 0.1508 0.022 Uiso 1 1 calc R . . H5B H 0.2204 0.8006 0.1420 0.022 Uiso 1 1 calc R . . C17 C -0.1469(4) 0.0630(3) 0.1620(3) 0.0324(6) Uani 1 1 d . . . H17 H -0.1992 0.0136 0.1372 0.039 Uiso 1 1 calc R . . C4 C 0.2058(3) 0.5584(2) 0.3622(2) 0.0205(5) Uani 1 1 d . . . H4A H 0.2669 0.4970 0.3231 0.025 Uiso 1 1 calc R . . H4B H 0.1263 0.5125 0.4208 0.025 Uiso 1 1 calc R . . C11 C 0.2655(3) 0.8918(3) 0.3018(2) 0.0261(6) Uani 1 1 d . . . H11A H 0.3275 0.9317 0.3313 0.031 Uiso 1 1 calc R . . H11B H 0.2223 0.9594 0.2533 0.031 Uiso 1 1 calc R . . C25 C 0.6159(3) 0.8181(3) -0.3801(2) 0.0234(5) Uani 1 1 d . . . H25 H 0.6845 0.8579 -0.3609 0.028 Uiso 1 1 calc R . . C18 C -0.0475(4) 0.1524(3) 0.0885(3) 0.0298(6) Uani 1 1 d . . . H18 H -0.0342 0.1619 0.0143 0.036 Uiso 1 1 calc R . . C19 C -0.2725(3) -0.0455(3) 0.3534(3) 0.0279(6) Uani 1 1 d . . . H19 H -0.3314 -0.0912 0.3305 0.034 Uiso 1 1 calc R . . C2 C 0.0273(3) 0.6081(3) 0.2400(2) 0.0224(5) Uani 1 1 d . . . H2A H -0.0401 0.5530 0.3013 0.027 Uiso 1 1 calc R . . H2B H -0.0339 0.6796 0.2103 0.027 Uiso 1 1 calc R . . C12 C 0.4895(3) 0.8720(3) 0.1449(2) 0.0259(5) Uani 1 1 d . . . H12A H 0.4453 0.9265 0.0898 0.031 Uiso 1 1 calc R . . H12B H 0.5334 0.9276 0.1744 0.031 Uiso 1 1 calc R . . C61 C 0.4302(3) 0.6918(3) 0.3164(2) 0.0226(5) Uani 1 1 d . . . H61A H 0.4930 0.7305 0.3462 0.027 Uiso 1 1 calc R . . H61B H 0.4928 0.6308 0.2777 0.027 Uiso 1 1 calc R . . C9 C 0.0413(3) 0.7598(3) 0.3482(2) 0.0246(5) Uani 1 1 d . . . H9A H -0.0042 0.8259 0.3002 0.029 Uiso 1 1 calc R . . H9B H -0.0392 0.7157 0.4072 0.029 Uiso 1 1 calc R . . C8 C 0.1389(3) 0.8221(3) 0.3948(2) 0.0247(5) Uani 1 1 d . . . H8 H 0.0770 0.8840 0.4344 0.030 Uiso 1 1 calc R . . C6 C 0.3038(3) 0.6210(3) 0.4096(2) 0.0231(5) Uani 1 1 d . . . H6 H 0.3482 0.5540 0.4590 0.028 Uiso 1 1 calc R . . C7 C 0.2079(3) 0.7178(3) 0.4728(2) 0.0278(6) Uani 1 1 d . . . H7A H 0.1285 0.6737 0.5327 0.033 Uiso 1 1 calc R . . H7B H 0.2704 0.7568 0.5026 0.033 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 Cd1 0.01799(11) 0.01798(11) 0.01788(11) -0.00412(7) -0.00478(7) -0.00093(7) O1 0.0230(9) 0.0246(9) 0.0290(10) -0.0101(8) -0.0102(8) 0.0018(7) O2 0.0270(10) 0.0302(10) 0.0287(10) -0.0100(8) -0.0096(8) 0.0025(8) O4 0.0283(10) 0.0285(10) 0.0310(11) -0.0092(8) -0.0102(8) 0.0007(8) O3 0.0262(10) 0.0277(10) 0.0263(10) -0.0094(8) -0.0095(8) 0.0024(8) N1 0.0210(10) 0.0225(11) 0.0233(11) -0.0056(9) -0.0057(9) -0.0015(8) N2 0.0206(10) 0.0205(10) 0.0225(11) -0.0049(8) -0.0058(9) 0.0001(8) N3 0.0239(11) 0.0256(12) 0.0305(13) -0.0041(10) -0.0051(10) -0.0007(9) N4 0.0293(12) 0.0244(12) 0.0272(12) -0.0051(9) -0.0018(10) -0.0005(9) C22 0.0172(11) 0.0176(11) 0.0204(12) -0.0036(9) -0.0049(9) -0.0007(9) C23 0.0204(12) 0.0227(12) 0.0218(12) -0.0038(10) -0.0072(10) -0.0012(10) C15 0.0278(13) 0.0222(12) 0.0204(12) -0.0049(10) -0.0043(10) 0.0009(10) C3 0.0182(11) 0.0183(11) 0.0179(11) -0.0060(9) -0.0056(9) 0.0005(9) C20 0.0239(13) 0.0246(13) 0.0216(12) -0.0049(10) -0.0065(10) -0.0019(10) C16 0.0182(11) 0.0201(12) 0.0242(13) -0.0009(10) -0.0046(10) -0.0006(9) C24 0.0223(12) 0.0244(13) 0.0236(13) -0.0063(10) -0.0065(10) -0.0028(10) C1 0.0182(11) 0.0198(11) 0.0180(11) -0.0043(9) -0.0038(9) -0.0015(9) C14 0.0279(13) 0.0216(12) 0.0217(12) -0.0054(10) -0.0065(10) 0.0000(10) C21 0.0230(12) 0.0238(13) 0.0247(13) -0.0075(10) -0.0077(10) -0.0002(10) C13 0.0223(12) 0.0220(12) 0.0225(12) -0.0051(10) -0.0063(10) -0.0008(9) C10 0.0199(11) 0.0187(11) 0.0196(11) -0.0055(9) -0.0065(9) 0.0000(9) C5 0.0198(11) 0.0180(11) 0.0179(11) -0.0041(9) -0.0055(9) 0.0010(9) C17 0.0349(16) 0.0320(15) 0.0313(15) -0.0004(12) -0.0137(13) -0.0097(12) C4 0.0208(12) 0.0200(12) 0.0205(12) -0.0059(9) -0.0049(9) 0.0001(9) C11 0.0303(14) 0.0245(13) 0.0246(13) -0.0058(10) -0.0098(11) 0.0014(11) C25 0.0220(12) 0.0220(12) 0.0252(13) -0.0051(10) -0.0048(10) -0.0019(10) C18 0.0326(15) 0.0316(15) 0.0266(14) -0.0012(11) -0.0123(12) -0.0088(12) C19 0.0232(13) 0.0257(13) 0.0323(15) -0.0025(11) -0.0071(11) -0.0018(10) C2 0.0196(12) 0.0244(12) 0.0258(13) -0.0091(10) -0.0082(10) 0.0009(9) C12 0.0268(13) 0.0242(13) 0.0272(13) -0.0067(10) -0.0080(11) -0.0007(10) C61 0.0222(12) 0.0229(12) 0.0257(13) -0.0098(10) -0.0088(10) 0.0021(9) C9 0.0260(13) 0.0260(13) 0.0230(12) -0.0075(10) -0.0096(10) 0.0055(10) C8 0.0256(13) 0.0255(13) 0.0253(13) -0.0100(10) -0.0093(10) 0.0046(10) C6 0.0243(13) 0.0224(12) 0.0228(12) -0.0051(10) -0.0074(10) 0.0002(10) C7 0.0298(14) 0.0296(14) 0.0255(13) -0.0083(11) -0.0091(11) 0.0020(11) _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 N2 2.320(2) . ? Cd1 N1 2.334(2) . ? Cd1 O3 2.345(2) 2_665 ? Cd1 O2 2.351(2) 2_565 ? Cd1 O2 2.372(2) . ? Cd1 O4 2.431(2) 2_665 ? Cd1 O1 2.492(2) . ? Cd1 C13 2.725(3) 2_665 ? O1 C1 1.252(3) . ? O2 C1 1.271(3) . ? O2 Cd1 2.351(2) 2_565 ? O4 C13 1.266(3) . ? O4 Cd1 2.431(2) 2_665 ? O3 C13 1.254(3) . ? O3 Cd1 2.345(2) 2_665 ? N1 C14 1.345(4) . ? N1 C18 1.342(4) . ? N2 C20 1.339(4) . ? N2 C24 1.350(4) . ? N3 C25 1.276(4) . ? N3 N4 1.407(4) . ? N4 C19 1.278(4) 1_664 ? C22 C23 1.395(4) . ? C22 C21 1.388(4) . ? C22 C25 1.462(4) . ? C23 C24 1.377(4) . ? C23 H23 0.9300 . ? C15 C14 1.381(4) . ? C15 C16 1.391(4) . ? C15 H15 0.9300 . ? C3 C4 1.537(3) . ? C3 C2 1.539(3) . ? C3 C9 1.543(4) . ? C3 C5 1.540(3) . ? C20 C21 1.390(4) . ? C20 H20 0.9300 . ? C16 C17 1.396(4) . ? C16 C19 1.465(4) . ? C24 H24 0.9300 . ? C1 C2 1.515(4) . ? C14 H14 0.9300 . ? C21 H21 0.9300 . ? C13 C12 1.523(4) . ? C13 Cd1 2.725(3) 2_665 ? C10 C61 1.537(4) . ? C10 C12 1.537(4) . ? C10 C11 1.544(4) . ? C10 C5 1.536(3) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C17 C18 1.385(4) . ? C17 H17 0.9300 . ? C4 C6 1.537(4) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C11 C8 1.528(4) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C25 H25 0.9300 . ? C18 H18 0.9300 . ? C19 N4 1.278(4) 1_446 ? C19 H19 0.9300 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C61 C6 1.532(4) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C9 C8 1.525(4) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C8 C7 1.534(4) . ? C8 H8 0.9800 . ? C6 C7 1.539(4) . ? C6 H6 0.9800 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? 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 N2 Cd1 N1 177.16(7) . . ? N2 Cd1 O3 87.61(8) . 2_665 ? N1 Cd1 O3 94.98(8) . 2_665 ? N2 Cd1 O2 87.93(8) . 2_565 ? N1 Cd1 O2 89.28(8) . 2_565 ? O3 Cd1 O2 144.53(7) 2_665 2_565 ? N2 Cd1 O2 90.38(8) . . ? N1 Cd1 O2 88.15(8) . . ? O3 Cd1 O2 145.34(7) 2_665 . ? O2 Cd1 O2 69.84(8) 2_565 . ? N2 Cd1 O4 93.57(8) . 2_665 ? N1 Cd1 O4 86.98(8) . 2_665 ? O3 Cd1 O4 54.98(7) 2_665 2_665 ? O2 Cd1 O4 90.24(7) 2_565 2_665 ? O2 Cd1 O4 159.55(7) . 2_665 ? N2 Cd1 O1 93.11(7) . . ? N1 Cd1 O1 87.97(8) . . ? O3 Cd1 O1 92.09(7) 2_665 . ? O2 Cd1 O1 123.29(7) 2_565 . ? O2 Cd1 O1 53.46(7) . . ? O4 Cd1 O1 146.01(7) 2_665 . ? N2 Cd1 C13 89.42(8) . 2_665 ? N1 Cd1 C13 92.34(8) . 2_665 ? O3 Cd1 C13 27.36(8) 2_665 2_665 ? O2 Cd1 C13 117.45(8) 2_565 2_665 ? O2 Cd1 C13 172.69(8) . 2_665 ? O4 Cd1 C13 27.68(8) 2_665 2_665 ? O1 Cd1 C13 119.26(7) . 2_665 ? C1 O1 Cd1 90.48(15) . . ? C1 O2 Cd1 154.18(18) . 2_565 ? C1 O2 Cd1 95.59(16) . . ? Cd1 O2 Cd1 110.16(8) 2_565 . ? C13 O4 Cd1 89.21(16) . 2_665 ? C13 O3 Cd1 93.44(16) . 2_665 ? C14 N1 C18 118.0(2) . . ? C14 N1 Cd1 120.43(18) . . ? C18 N1 Cd1 121.41(19) . . ? C20 N2 C24 117.4(2) . . ? C20 N2 Cd1 122.93(18) . . ? C24 N2 Cd1 119.02(18) . . ? C25 N3 N4 111.3(3) . . ? C19 N4 N3 112.5(3) 1_664 . ? C23 C22 C21 118.3(2) . . ? C23 C22 C25 121.7(2) . . ? C21 C22 C25 120.0(2) . . ? C22 C23 C24 119.0(2) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C14 C15 C16 119.1(3) . . ? C14 C15 H15 120.4 . . ? C16 C15 H15 120.4 . . ? C4 C3 C2 112.6(2) . . ? C4 C3 C9 108.5(2) . . ? C2 C3 C9 106.1(2) . . ? C4 C3 C5 109.1(2) . . ? C2 C3 C5 111.8(2) . . ? C9 C3 C5 108.6(2) . . ? N2 C20 C21 123.1(3) . . ? N2 C20 H20 118.4 . . ? C21 C20 H20 118.4 . . ? C17 C16 C15 118.0(3) . . ? C17 C16 C19 120.6(3) . . ? C15 C16 C19 121.4(3) . . ? N2 C24 C23 123.3(3) . . ? N2 C24 H24 118.4 . . ? C23 C24 H24 118.4 . . ? O1 C1 O2 120.5(2) . . ? O1 C1 C2 122.7(2) . . ? O2 C1 C2 116.8(2) . . ? N1 C14 C15 123.0(3) . . ? N1 C14 H14 118.5 . . ? C15 C14 H14 118.5 . . ? C22 C21 C20 119.0(3) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? O3 C13 O4 122.1(3) . . ? O3 C13 C12 119.0(2) . . ? O4 C13 C12 118.9(2) . . ? O3 C13 Cd1 59.20(14) . 2_665 ? O4 C13 Cd1 63.11(15) . 2_665 ? C12 C13 Cd1 174.64(19) . 2_665 ? C61 C10 C12 111.3(2) . . ? C61 C10 C11 107.8(2) . . ? C12 C10 C11 108.7(2) . . ? C61 C10 C5 108.8(2) . . ? C12 C10 C5 111.5(2) . . ? C11 C10 C5 108.6(2) . . ? C10 C5 C3 111.0(2) . . ? C10 C5 H5A 109.4 . . ? C3 C5 H5A 109.4 . . ? C10 C5 H5B 109.4 . . ? C3 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C18 C17 C16 119.3(3) . . ? C18 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? C3 C4 C6 109.7(2) . . ? C3 C4 H4A 109.7 . . ? C6 C4 H4A 109.7 . . ? C3 C4 H4B 109.7 . . ? C6 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C8 C11 C10 110.9(2) . . ? C8 C11 H11A 109.5 . . ? C10 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? N3 C25 C22 121.0(3) . . ? N3 C25 H25 119.5 . . ? C22 C25 H25 119.5 . . ? N1 C18 C17 122.5(3) . . ? N1 C18 H18 118.7 . . ? C17 C18 H18 118.7 . . ? N4 C19 C16 119.4(3) 1_446 . ? N4 C19 H19 120.3 1_446 . ? C16 C19 H19 120.3 . . ? C1 C2 C3 118.4(2) . . ? C1 C2 H2A 107.7 . . ? C3 C2 H2A 107.7 . . ? C1 C2 H2B 107.7 . . ? C3 C2 H2B 107.7 . . ? H2A C2 H2B 107.1 . . ? C13 C12 C10 113.5(2) . . ? C13 C12 H12A 108.9 . . ? C10 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? C10 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? C10 C61 C6 110.6(2) . . ? C10 C61 H61A 109.5 . . ? C6 C61 H61A 109.5 . . ? C10 C61 H61B 109.5 . . ? C6 C61 H61B 109.5 . . ? H61A C61 H61B 108.1 . . ? C8 C9 C3 110.8(2) . . ? C8 C9 H9A 109.5 . . ? C3 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C3 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? C9 C8 C11 109.4(2) . . ? C9 C8 C7 109.5(2) . . ? C11 C8 C7 109.2(2) . . ? C9 C8 H8 109.6 . . ? C11 C8 H8 109.6 . . ? C7 C8 H8 109.6 . . ? C61 C6 C4 109.3(2) . . ? C61 C6 C7 109.2(2) . . ? C4 C6 C7 110.3(2) . . ? C61 C6 H6 109.3 . . ? C4 C6 H6 109.3 . . ? C7 C6 H6 109.3 . . ? C8 C7 C6 108.9(2) . . ? C8 C7 H7A 109.9 . . ? C6 C7 H7A 109.9 . . ? C8 C7 H7B 109.9 . . ? C6 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? 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 N2 Cd1 O1 C1 88.87(16) . . . . ? N1 Cd1 O1 C1 -88.50(16) . . . . ? O3 Cd1 O1 C1 176.59(16) 2_665 . . . ? O2 Cd1 O1 C1 -0.70(18) 2_565 . . . ? O2 Cd1 O1 C1 0.71(15) . . . . ? O4 Cd1 O1 C1 -170.05(15) 2_665 . . . ? C13 Cd1 O1 C1 179.95(15) 2_665 . . . ? N2 Cd1 O2 C1 -94.29(17) . . . . ? N1 Cd1 O2 C1 88.14(17) . . . . ? O3 Cd1 O2 C1 -7.9(2) 2_665 . . . ? O2 Cd1 O2 C1 178.0(2) 2_565 . . . ? O4 Cd1 O2 C1 164.40(19) 2_665 . . . ? O1 Cd1 O2 C1 -0.70(14) . . . . ? N2 Cd1 O2 Cd1 87.66(10) . . . 2_565 ? N1 Cd1 O2 Cd1 -89.91(10) . . . 2_565 ? O3 Cd1 O2 Cd1 174.00(9) 2_665 . . 2_565 ? O2 Cd1 O2 Cd1 0.0 2_565 . . 2_565 ? O4 Cd1 O2 Cd1 -13.6(3) 2_665 . . 2_565 ? O1 Cd1 O2 Cd1 -178.75(13) . . . 2_565 ? O3 Cd1 N1 C14 86.9(2) 2_665 . . . ? O2 Cd1 N1 C14 -128.4(2) 2_565 . . . ? O2 Cd1 N1 C14 -58.5(2) . . . . ? O4 Cd1 N1 C14 141.3(2) 2_665 . . . ? O1 Cd1 N1 C14 -5.1(2) . . . . ? C13 Cd1 N1 C14 114.2(2) 2_665 . . . ? O3 Cd1 N1 C18 -97.3(2) 2_665 . . . ? O2 Cd1 N1 C18 47.4(2) 2_565 . . . ? O2 Cd1 N1 C18 117.3(2) . . . . ? O4 Cd1 N1 C18 -42.9(2) 2_665 . . . ? O1 Cd1 N1 C18 170.8(2) . . . . ? C13 Cd1 N1 C18 -70.0(2) 2_665 . . . ? O3 Cd1 N2 C20 -75.1(2) 2_665 . . . ? O2 Cd1 N2 C20 140.1(2) 2_565 . . . ? O2 Cd1 N2 C20 70.3(2) . . . . ? O4 Cd1 N2 C20 -129.8(2) 2_665 . . . ? O1 Cd1 N2 C20 16.9(2) . . . . ? C13 Cd1 N2 C20 -102.4(2) 2_665 . . . ? O3 Cd1 N2 C24 95.3(2) 2_665 . . . ? O2 Cd1 N2 C24 -49.5(2) 2_565 . . . ? O2 Cd1 N2 C24 -119.3(2) . . . . ? O4 Cd1 N2 C24 40.6(2) 2_665 . . . ? O1 Cd1 N2 C24 -172.8(2) . . . . ? C13 Cd1 N2 C24 68.0(2) 2_665 . . . ? C25 N3 N4 C19 173.5(2) . . . 1_664 ? C21 C22 C23 C24 0.5(4) . . . . ? C25 C22 C23 C24 -179.6(2) . . . . ? C24 N2 C20 C21 0.5(4) . . . . ? Cd1 N2 C20 C21 171.1(2) . . . . ? C14 C15 C16 C17 1.9(4) . . . . ? C14 C15 C16 C19 -179.6(3) . . . . ? C20 N2 C24 C23 0.2(4) . . . . ? Cd1 N2 C24 C23 -170.7(2) . . . . ? C22 C23 C24 N2 -0.7(4) . . . . ? Cd1 O1 C1 O2 -1.2(3) . . . . ? Cd1 O1 C1 C2 175.6(2) . . . . ? Cd1 O2 C1 O1 177.1(3) 2_565 . . . ? Cd1 O2 C1 O1 1.3(3) . . . . ? Cd1 O2 C1 C2 0.0(6) 2_565 . . . ? Cd1 O2 C1 C2 -175.74(19) . . . . ? C18 N1 C14 C15 -1.3(4) . . . . ? Cd1 N1 C14 C15 174.6(2) . . . . ? C16 C15 C14 N1 -0.4(4) . . . . ? C23 C22 C21 C20 0.3(4) . . . . ? C25 C22 C21 C20 -179.7(2) . . . . ? N2 C20 C21 C22 -0.8(4) . . . . ? Cd1 O3 C13 O4 5.0(3) 2_665 . . . ? Cd1 O3 C13 C12 -174.2(2) 2_665 . . . ? Cd1 O4 C13 O3 -4.8(3) 2_665 . . . ? Cd1 O4 C13 C12 174.4(2) 2_665 . . . ? C61 C10 C5 C3 58.3(3) . . . . ? C12 C10 C5 C3 -178.6(2) . . . . ? C11 C10 C5 C3 -58.9(3) . . . . ? C4 C3 C5 C10 -59.2(3) . . . . ? C2 C3 C5 C10 175.7(2) . . . . ? C9 C3 C5 C10 59.0(3) . . . . ? C15 C16 C17 C18 -1.7(4) . . . . ? C19 C16 C17 C18 179.8(3) . . . . ? C2 C3 C4 C6 -175.9(2) . . . . ? C9 C3 C4 C6 -58.7(3) . . . . ? C5 C3 C4 C6 59.5(3) . . . . ? C61 C10 C11 C8 -59.0(3) . . . . ? C12 C10 C11 C8 -179.8(2) . . . . ? C5 C10 C11 C8 58.7(3) . . . . ? N4 N3 C25 C22 178.2(2) . . . . ? C23 C22 C25 N3 7.2(4) . . . . ? C21 C22 C25 N3 -172.8(3) . . . . ? C14 N1 C18 C17 1.6(5) . . . . ? Cd1 N1 C18 C17 -174.3(2) . . . . ? C16 C17 C18 N1 0.0(5) . . . . ? C17 C16 C19 N4 175.4(3) . . . 1_446 ? C15 C16 C19 N4 -3.0(4) . . . 1_446 ? O1 C1 C2 C3 35.0(4) . . . . ? O2 C1 C2 C3 -148.0(2) . . . . ? C4 C3 C2 C1 -74.5(3) . . . . ? C9 C3 C2 C1 167.0(2) . . . . ? C5 C3 C2 C1 48.7(3) . . . . ? O3 C13 C12 C10 81.3(3) . . . . ? O4 C13 C12 C10 -97.9(3) . . . . ? C61 C10 C12 C13 48.5(3) . . . . ? C11 C10 C12 C13 167.1(2) . . . . ? C5 C10 C12 C13 -73.3(3) . . . . ? C12 C10 C61 C6 178.2(2) . . . . ? C11 C10 C61 C6 59.1(3) . . . . ? C5 C10 C61 C6 -58.5(3) . . . . ? C4 C3 C9 C8 59.7(3) . . . . ? C2 C3 C9 C8 -179.1(2) . . . . ? C5 C3 C9 C8 -58.8(3) . . . . ? C3 C9 C8 C11 59.2(3) . . . . ? C3 C9 C8 C7 -60.4(3) . . . . ? C10 C11 C8 C9 -59.3(3) . . . . ? C10 C11 C8 C7 60.6(3) . . . . ? C10 C61 C6 C4 59.9(3) . . . . ? C10 C61 C6 C7 -60.8(3) . . . . ? C3 C4 C6 C61 -60.1(3) . . . . ? C3 C4 C6 C7 60.0(3) . . . . ? C9 C8 C7 C6 59.4(3) . . . . ? C11 C8 C7 C6 -60.4(3) . . . . ? C61 C6 C7 C8 60.5(3) . . . . ? C4 C6 C7 C8 -59.7(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.547 _refine_diff_density_min -0.959 _refine_diff_density_rms 0.107