data_t _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H22 Cd2 N6 O9' _chemical_formula_weight 787.30 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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 9.7939(7) _cell_length_b 21.6880(17) _cell_length_c 27.677(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5878.8(8) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3104 _exptl_absorpt_coefficient_mu 1.508 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.633 _exptl_absorpt_correction_T_max 0.822 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 37659 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_av_sigmaI/netI 0.0314 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 28.32 _reflns_number_total 7274 _reflns_number_gt 6434 _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^)+(0.0519P)^2^+6.6482P] 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_number_reflns 7274 _refine_ls_number_parameters 396 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.1007 _refine_ls_wR_factor_gt 0.0963 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.003 _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 Cd2 Cd 0.67105(3) 0.477291(11) 0.643778(9) 0.03047(8) Uani 1 1 d . . . Cd1 Cd 0.79653(3) 0.340914(11) 0.458178(9) 0.03149(8) Uani 1 1 d . . . N4 N 0.3428(3) 0.59486(13) 0.58116(11) 0.0339(6) Uani 1 1 d . . . O7 O 0.0711(3) 0.49905(13) 0.62510(12) 0.0525(7) Uani 1 1 d . . . O8 O 0.0639(3) 0.57859(14) 0.57533(11) 0.0502(7) Uani 1 1 d . . . O5 O 0.4660(3) 0.44207(12) 0.68322(9) 0.0413(6) Uani 1 1 d . . . N2 N 0.6433(3) 0.27862(13) 0.49874(10) 0.0297(6) Uani 1 1 d . . . O3 O 0.4322(3) 0.31408(13) 0.63404(10) 0.0511(8) Uani 1 1 d . . . O1 O 0.7516(3) 0.38680(12) 0.53454(9) 0.0383(6) Uani 1 1 d . . . O4 O 0.3301(3) 0.22772(14) 0.61290(10) 0.0473(7) Uani 1 1 d . . . O9 O 0.8076(3) 0.49605(14) 0.57832(12) 0.0502(8) Uani 1 1 d D . . O2 O 0.6046(3) 0.38673(11) 0.59606(9) 0.0384(6) Uani 1 1 d . . . N3 N 0.4995(3) 0.53701(13) 0.61850(11) 0.0319(6) Uani 1 1 d . . . N1 N 0.4817(3) 0.21710(13) 0.52909(10) 0.0317(6) Uani 1 1 d . . . O6 O 0.2412(3) 0.44116(13) 0.67296(11) 0.0502(7) Uani 1 1 d . . . N6 N 1.2088(3) 0.90196(14) 0.81821(12) 0.0373(7) Uani 1 1 d . . . C2 C 0.5985(3) 0.30374(14) 0.54127(11) 0.0276(7) Uani 1 1 d . . . C10 C 0.2771(3) 0.54937(16) 0.60613(13) 0.0308(7) Uani 1 1 d . . . N5 N 0.7629(3) 0.55526(14) 0.69307(12) 0.0402(7) Uani 1 1 d . . . C5 C 0.5699(4) 0.22652(15) 0.49302(12) 0.0310(7) Uani 1 1 d . . . C9 C 0.3737(4) 0.51425(15) 0.62950(13) 0.0304(7) Uani 1 1 d . . . C1 C 0.6559(4) 0.36304(15) 0.55842(13) 0.0311(7) Uani 1 1 d . . . C6 C 0.5844(4) 0.18326(18) 0.45160(14) 0.0427(9) Uani 1 1 d . . . H6A H 0.6327 0.2040 0.4257 0.051 Uiso 1 1 calc R . . H6B H 0.4942 0.1725 0.4398 0.051 Uiso 1 1 calc R . . C12 C 0.4769(3) 0.58577(16) 0.58932(14) 0.0346(8) Uani 1 1 d . . . C17 C 0.8747(5) 0.65575(17) 0.74273(15) 0.0446(9) Uani 1 1 d . . . C3 C 0.4983(4) 0.26577(15) 0.55997(12) 0.0308(7) Uani 1 1 d . . . C22 C 1.0800(4) 0.80179(17) 0.77486(14) 0.0413(9) Uani 1 1 d . . . C20 C 0.9315(5) 0.70901(18) 0.76899(16) 0.0505(11) Uani 1 1 d . . . H20 H 0.9032 0.7152 0.8007 0.061 Uiso 1 1 calc R . . C8 C 0.3632(4) 0.46260(17) 0.66388(14) 0.0367(8) Uani 1 1 d . . . C11 C 0.1275(4) 0.54295(17) 0.60197(14) 0.0371(8) Uani 1 1 d . . . C26 C 1.1865(5) 0.83200(19) 0.75242(16) 0.0502(11) Uani 1 1 d . . . H26 H 1.2159 0.8196 0.7220 0.060 Uiso 1 1 calc R . . C25 C 1.2491(5) 0.88099(19) 0.77556(14) 0.0460(10) Uani 1 1 d . . . H25 H 1.3227 0.9001 0.7605 0.055 Uiso 1 1 calc R . . C13 C 0.5862(4) 0.6260(2) 0.56987(17) 0.0526(11) Uani 1 1 d . . . H13A H 0.5628 0.6380 0.5371 0.063 Uiso 1 1 calc R . . H13B H 0.6708 0.6029 0.5685 0.063 Uiso 1 1 calc R . . C19 C 0.8493(4) 0.5948(2) 0.67135(17) 0.0495(10) Uani 1 1 d . . . H19 H 0.8716 0.5882 0.6391 0.059 Uiso 1 1 calc R . . C21 C 1.0189(5) 0.74817(19) 0.75072(15) 0.0497(10) Uani 1 1 d . . . H21 H 1.0452 0.7413 0.7189 0.060 Uiso 1 1 calc R . . C16 C 0.7855(5) 0.6154(2) 0.76465(16) 0.0589(13) Uani 1 1 d . . . H16 H 0.7606 0.6213 0.7967 0.071 Uiso 1 1 calc R . . C24 C 1.1015(5) 0.87432(18) 0.83908(15) 0.0467(10) Uani 1 1 d . . . H24 H 1.0703 0.8896 0.8685 0.056 Uiso 1 1 calc R . . C15 C 0.7332(5) 0.5663(2) 0.73886(17) 0.0571(12) Uani 1 1 d . . . H15 H 0.6738 0.5395 0.7546 0.069 Uiso 1 1 calc R . . C18 C 0.9056(5) 0.6443(2) 0.69473(17) 0.0531(11) Uani 1 1 d . . . H18 H 0.9649 0.6704 0.6783 0.064 Uiso 1 1 calc R . . C23 C 1.0358(5) 0.8247(2) 0.81928(16) 0.0518(11) Uani 1 1 d . . . H23 H 0.9625 0.8065 0.8352 0.062 Uiso 1 1 calc R . . C4 C 0.4149(4) 0.26789(18) 0.60425(13) 0.0376(8) Uani 1 1 d . . . C7 C 0.6602(7) 0.1246(2) 0.4646(2) 0.0830(19) Uani 1 1 d . . . H7A H 0.7494 0.1349 0.4765 0.124 Uiso 1 1 calc R . . H7B H 0.6687 0.0991 0.4364 0.124 Uiso 1 1 calc R . . H7C H 0.6105 0.1027 0.4891 0.124 Uiso 1 1 calc R . . C14 C 0.6085(6) 0.6838(2) 0.5998(3) 0.0857(19) Uani 1 1 d . . . H14A H 0.5244 0.7063 0.6022 0.129 Uiso 1 1 calc R . . H14B H 0.6765 0.7091 0.5847 0.129 Uiso 1 1 calc R . . H14C H 0.6389 0.6724 0.6316 0.129 Uiso 1 1 calc R . . H9A H 0.798(6) 0.468(3) 0.558(2) 0.129 Uiso 1 1 d D . . H9B H 0.889(3) 0.506(3) 0.582(2) 0.129 Uiso 1 1 d 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 Cd2 0.02904(14) 0.02274(13) 0.03963(15) -0.00197(10) -0.00950(10) 0.00333(9) Cd1 0.02994(14) 0.03008(14) 0.03445(15) 0.00324(10) 0.00143(10) 0.00658(10) N4 0.0285(15) 0.0307(15) 0.0425(17) 0.0070(13) 0.0030(12) 0.0034(12) O7 0.0286(14) 0.0440(15) 0.085(2) 0.0139(16) 0.0007(14) -0.0053(12) O8 0.0293(14) 0.0591(18) 0.0622(19) 0.0163(15) -0.0057(13) 0.0041(13) O5 0.0419(15) 0.0393(14) 0.0426(15) 0.0134(12) -0.0021(12) 0.0051(12) N2 0.0325(15) 0.0281(14) 0.0284(14) -0.0025(11) -0.0005(12) -0.0041(11) O3 0.066(2) 0.0496(16) 0.0377(15) -0.0164(13) 0.0153(14) -0.0192(15) O1 0.0408(14) 0.0326(13) 0.0415(15) -0.0094(11) 0.0065(11) -0.0087(11) O4 0.0533(18) 0.0489(16) 0.0398(15) -0.0033(13) 0.0102(13) -0.0200(13) O9 0.0348(15) 0.0462(17) 0.069(2) -0.0206(15) 0.0097(14) -0.0128(13) O2 0.0438(15) 0.0356(13) 0.0359(14) -0.0143(11) 0.0037(11) -0.0089(11) N3 0.0262(14) 0.0299(14) 0.0396(17) 0.0047(12) -0.0015(12) 0.0021(11) N1 0.0349(16) 0.0300(14) 0.0303(15) -0.0023(11) -0.0018(12) -0.0058(12) O6 0.0391(15) 0.0474(16) 0.0642(19) 0.0225(14) 0.0062(14) -0.0029(13) N6 0.0441(18) 0.0283(15) 0.0394(17) 0.0026(13) -0.0093(14) -0.0081(13) C2 0.0317(17) 0.0229(15) 0.0281(16) -0.0007(12) -0.0034(13) 0.0014(12) C10 0.0270(17) 0.0296(17) 0.0357(18) 0.0009(14) 0.0004(13) 0.0012(13) N5 0.0436(18) 0.0264(15) 0.051(2) -0.0071(14) -0.0135(15) -0.0018(13) C5 0.0340(18) 0.0288(16) 0.0302(17) -0.0021(13) -0.0031(14) -0.0043(14) C9 0.0267(16) 0.0284(16) 0.0360(18) 0.0004(13) 0.0019(14) 0.0006(13) C1 0.0335(18) 0.0272(16) 0.0327(18) -0.0026(13) -0.0059(14) -0.0029(14) C6 0.052(2) 0.0369(19) 0.039(2) -0.0110(16) 0.0051(17) -0.0074(18) C12 0.0253(16) 0.0326(17) 0.046(2) 0.0089(15) -0.0011(14) 0.0031(14) C17 0.054(2) 0.0315(19) 0.048(2) -0.0049(16) -0.0034(19) -0.0101(17) C3 0.0327(18) 0.0288(16) 0.0308(17) -0.0016(13) -0.0032(14) -0.0024(13) C22 0.052(2) 0.0305(18) 0.041(2) -0.0023(15) -0.0103(17) -0.0094(17) C20 0.070(3) 0.039(2) 0.042(2) -0.0095(18) -0.004(2) -0.016(2) C8 0.037(2) 0.0338(18) 0.039(2) 0.0048(15) 0.0000(16) 0.0020(15) C11 0.0266(18) 0.0368(19) 0.048(2) 0.0019(16) -0.0002(15) 0.0016(15) C26 0.068(3) 0.046(2) 0.036(2) -0.0074(18) 0.0010(19) -0.018(2) C25 0.058(3) 0.041(2) 0.039(2) 0.0030(17) -0.0028(19) -0.0198(19) C13 0.030(2) 0.053(2) 0.075(3) 0.030(2) 0.0042(19) -0.0016(18) C19 0.051(2) 0.045(2) 0.052(3) -0.0162(19) 0.004(2) -0.0072(19) C21 0.068(3) 0.040(2) 0.041(2) -0.0080(17) -0.006(2) -0.013(2) C16 0.090(4) 0.048(2) 0.039(2) -0.0037(19) 0.003(2) -0.025(2) C24 0.055(3) 0.041(2) 0.044(2) -0.0108(17) 0.0031(19) -0.0105(19) C15 0.082(3) 0.038(2) 0.051(3) 0.0042(19) -0.007(2) -0.027(2) C18 0.058(3) 0.046(2) 0.055(3) -0.012(2) 0.007(2) -0.023(2) C23 0.058(3) 0.048(2) 0.050(2) -0.0064(19) 0.005(2) -0.023(2) C4 0.041(2) 0.042(2) 0.0297(18) -0.0005(15) -0.0008(15) -0.0058(16) C7 0.129(5) 0.053(3) 0.067(4) -0.021(3) -0.010(3) 0.040(3) C14 0.061(3) 0.050(3) 0.146(6) 0.014(3) -0.012(4) -0.019(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 Cd2 N3 2.234(3) . ? Cd2 N6 2.272(3) 4_746 ? Cd2 O9 2.288(3) . ? Cd2 N5 2.351(3) . ? Cd2 O5 2.410(3) . ? Cd2 O2 2.455(2) . ? Cd1 N4 2.233(3) 5_666 ? Cd1 N1 2.235(3) 3_556 ? Cd1 N2 2.310(3) . ? Cd1 O1 2.377(2) . ? Cd1 O8 2.403(3) 5_666 ? Cd1 O4 2.489(3) 3_556 ? N4 C12 1.347(4) . ? N4 C10 1.366(4) . ? N4 Cd1 2.233(3) 5_666 ? O7 C11 1.274(5) . ? O8 C11 1.237(4) . ? O8 Cd1 2.403(3) 5_666 ? O5 C8 1.224(4) . ? N2 C5 1.349(4) . ? N2 C2 1.369(4) . ? O3 C4 1.308(4) . ? O1 C1 1.258(4) . ? O4 C4 1.227(4) . ? O4 Cd1 2.489(3) 3_456 ? O9 H9A 0.831(19) . ? O9 H9B 0.833(19) . ? O2 C1 1.266(4) . ? N3 C12 1.349(4) . ? N3 C9 1.362(4) . ? N1 C5 1.336(4) . ? N1 C3 1.368(4) . ? N1 Cd1 2.235(3) 3_456 ? O6 C8 1.306(5) . ? N6 C25 1.325(5) . ? N6 C24 1.341(5) . ? N6 Cd2 2.272(3) 4_756 ? C2 C3 1.382(5) . ? C2 C1 1.482(4) . ? C10 C9 1.376(5) . ? C10 C11 1.476(5) . ? N5 C15 1.322(6) . ? N5 C19 1.347(5) . ? C5 C6 1.488(5) . ? C9 C8 1.473(5) . ? C6 C7 1.516(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C12 C13 1.483(5) . ? C17 C18 1.385(6) . ? C17 C16 1.377(6) . ? C17 C20 1.474(5) . ? C3 C4 1.474(5) . ? C22 C26 1.379(6) . ? C22 C23 1.395(6) . ? C22 C21 1.469(5) . ? C20 C21 1.308(6) . ? C20 H20 0.9300 . ? C26 C25 1.384(5) . ? C26 H26 0.9300 . ? C25 H25 0.9300 . ? C13 C14 1.517(7) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C19 C18 1.370(5) . ? C19 H19 0.9300 . ? C21 H21 0.9300 . ? C16 C15 1.382(6) . ? C16 H16 0.9300 . ? C24 C23 1.368(5) . ? C24 H24 0.9300 . ? C15 H15 0.9300 . ? C18 H18 0.9300 . ? C23 H23 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 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 N3 Cd2 N6 162.11(11) . 4_746 ? N3 Cd2 O9 95.08(11) . . ? N6 Cd2 O9 101.06(12) 4_746 . ? N3 Cd2 N5 93.00(11) . . ? N6 Cd2 N5 92.89(11) 4_746 . ? O9 Cd2 N5 96.20(11) . . ? N3 Cd2 O5 72.48(10) . . ? N6 Cd2 O5 89.65(10) 4_746 . ? O9 Cd2 O5 154.42(10) . . ? N5 Cd2 O5 106.49(11) . . ? N3 Cd2 O2 95.50(10) . . ? N6 Cd2 O2 79.11(10) 4_746 . ? O9 Cd2 O2 82.60(9) . . ? N5 Cd2 O2 171.48(10) . . ? O5 Cd2 O2 76.65(9) . . ? N4 Cd1 N1 157.47(11) 5_666 3_556 ? N4 Cd1 N2 101.82(11) 5_666 . ? N1 Cd1 N2 96.96(10) 3_556 . ? N4 Cd1 O1 93.40(11) 5_666 . ? N1 Cd1 O1 104.21(10) 3_556 . ? N2 Cd1 O1 72.10(9) . . ? N4 Cd1 O8 72.92(10) 5_666 5_666 ? N1 Cd1 O8 90.47(10) 3_556 5_666 ? N2 Cd1 O8 169.03(10) . 5_666 ? O1 Cd1 O8 98.29(10) . 5_666 ? N4 Cd1 O4 93.92(10) 5_666 3_556 ? N1 Cd1 O4 71.39(9) 3_556 3_556 ? N2 Cd1 O4 96.90(10) . 3_556 ? O1 Cd1 O4 167.86(10) . 3_556 ? O8 Cd1 O4 93.11(11) 5_666 3_556 ? C12 N4 C10 105.6(3) . . ? C12 N4 Cd1 140.2(2) . 5_666 ? C10 N4 Cd1 114.2(2) . 5_666 ? C11 O8 Cd1 113.4(2) . 5_666 ? C8 O5 Cd2 111.8(2) . . ? C5 N2 C2 105.3(3) . . ? C5 N2 Cd1 141.2(2) . . ? C2 N2 Cd1 113.2(2) . . ? C1 O1 Cd1 115.7(2) . . ? C4 O4 Cd1 111.1(2) . 3_456 ? Cd2 O9 H9A 109(5) . . ? Cd2 O9 H9B 120(5) . . ? H9A O9 H9B 113(3) . . ? C1 O2 Cd2 131.5(2) . . ? C12 N3 C9 105.6(3) . . ? C12 N3 Cd2 140.0(2) . . ? C9 N3 Cd2 113.6(2) . . ? C5 N1 C3 105.8(3) . . ? C5 N1 Cd1 136.8(2) . 3_456 ? C3 N1 Cd1 115.6(2) . 3_456 ? C25 N6 C24 117.6(3) . . ? C25 N6 Cd2 120.4(3) . 4_756 ? C24 N6 Cd2 121.9(3) . 4_756 ? N2 C2 C3 108.2(3) . . ? N2 C2 C1 120.0(3) . . ? C3 C2 C1 131.8(3) . . ? N4 C10 C9 108.3(3) . . ? N4 C10 C11 119.8(3) . . ? C9 C10 C11 131.8(3) . . ? C15 N5 C19 116.8(3) . . ? C15 N5 Cd2 127.0(3) . . ? C19 N5 Cd2 116.1(3) . . ? N1 C5 N2 112.7(3) . . ? N1 C5 C6 122.7(3) . . ? N2 C5 C6 124.6(3) . . ? N3 C9 C10 108.5(3) . . ? N3 C9 C8 118.9(3) . . ? C10 C9 C8 132.5(3) . . ? O1 C1 O2 124.2(3) . . ? O1 C1 C2 118.0(3) . . ? O2 C1 C2 117.8(3) . . ? C5 C6 C7 113.2(4) . . ? C5 C6 H6A 108.9 . . ? C7 C6 H6A 108.9 . . ? C5 C6 H6B 108.9 . . ? C7 C6 H6B 108.9 . . ? H6A C6 H6B 107.8 . . ? N4 C12 N3 112.0(3) . . ? N4 C12 C13 123.8(3) . . ? N3 C12 C13 124.1(3) . . ? C18 C17 C16 116.6(4) . . ? C18 C17 C20 122.1(4) . . ? C16 C17 C20 121.3(4) . . ? N1 C3 C2 108.1(3) . . ? N1 C3 C4 118.5(3) . . ? C2 C3 C4 133.4(3) . . ? C26 C22 C23 117.5(4) . . ? C26 C22 C21 118.7(4) . . ? C23 C22 C21 123.8(4) . . ? C21 C20 C17 124.4(4) . . ? C21 C20 H20 117.8 . . ? C17 C20 H20 117.8 . . ? O5 C8 O6 122.6(3) . . ? O5 C8 C9 120.1(3) . . ? O6 C8 C9 117.3(3) . . ? O8 C11 O7 123.3(3) . . ? O8 C11 C10 119.2(3) . . ? O7 C11 C10 117.5(3) . . ? C22 C26 C25 119.4(4) . . ? C22 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? N6 C25 C26 123.0(4) . . ? N6 C25 H25 118.5 . . ? C26 C25 H25 118.5 . . ? C12 C13 C14 113.0(4) . . ? C12 C13 H13A 109.0 . . ? C14 C13 H13A 109.0 . . ? C12 C13 H13B 109.0 . . ? C14 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? N5 C19 C18 122.8(4) . . ? N5 C19 H19 118.6 . . ? C18 C19 H19 118.6 . . ? C20 C21 C22 127.2(4) . . ? C20 C21 H21 116.4 . . ? C22 C21 H21 116.4 . . ? C15 C16 C17 119.9(4) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? N6 C24 C23 123.2(4) . . ? N6 C24 H24 118.4 . . ? C23 C24 H24 118.4 . . ? N5 C15 C16 123.6(4) . . ? N5 C15 H15 118.2 . . ? C16 C15 H15 118.2 . . ? C19 C18 C17 120.4(4) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C24 C23 C22 119.1(4) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? O4 C4 O3 120.5(3) . . ? O4 C4 C3 121.0(3) . . ? O3 C4 C3 118.4(3) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 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 N3 Cd2 O5 C8 15.1(3) . . . . ? N6 Cd2 O5 C8 -164.0(3) 4_746 . . . ? O9 Cd2 O5 C8 -48.5(4) . . . . ? N5 Cd2 O5 C8 103.1(3) . . . . ? O2 Cd2 O5 C8 -85.1(3) . . . . ? N4 Cd1 N2 C5 88.1(4) 5_666 . . . ? N1 Cd1 N2 C5 -79.4(4) 3_556 . . . ? O1 Cd1 N2 C5 177.9(4) . . . . ? O8 Cd1 N2 C5 148.3(5) 5_666 . . . ? O4 Cd1 N2 C5 -7.4(4) 3_556 . . . ? N4 Cd1 N2 C2 -83.3(2) 5_666 . . . ? N1 Cd1 N2 C2 109.3(2) 3_556 . . . ? O1 Cd1 N2 C2 6.5(2) . . . . ? O8 Cd1 N2 C2 -23.1(6) 5_666 . . . ? O4 Cd1 N2 C2 -178.8(2) 3_556 . . . ? N4 Cd1 O1 C1 91.9(3) 5_666 . . . ? N1 Cd1 O1 C1 -102.2(3) 3_556 . . . ? N2 Cd1 O1 C1 -9.4(2) . . . . ? O8 Cd1 O1 C1 165.2(3) 5_666 . . . ? O4 Cd1 O1 C1 -35.1(6) 3_556 . . . ? N3 Cd2 O2 C1 106.6(3) . . . . ? N6 Cd2 O2 C1 -90.7(3) 4_746 . . . ? O9 Cd2 O2 C1 12.1(3) . . . . ? N5 Cd2 O2 C1 -70.3(8) . . . . ? O5 Cd2 O2 C1 177.1(3) . . . . ? N6 Cd2 N3 C12 -178.5(4) 4_746 . . . ? O9 Cd2 N3 C12 -24.1(4) . . . . ? N5 Cd2 N3 C12 72.5(4) . . . . ? O5 Cd2 N3 C12 178.8(4) . . . . ? O2 Cd2 N3 C12 -107.1(4) . . . . ? N6 Cd2 N3 C9 -10.8(5) 4_746 . . . ? O9 Cd2 N3 C9 143.6(2) . . . . ? N5 Cd2 N3 C9 -119.9(3) . . . . ? O5 Cd2 N3 C9 -13.5(2) . . . . ? O2 Cd2 N3 C9 60.6(2) . . . . ? C5 N2 C2 C3 -0.2(4) . . . . ? Cd1 N2 C2 C3 174.3(2) . . . . ? C5 N2 C2 C1 -178.5(3) . . . . ? Cd1 N2 C2 C1 -4.1(4) . . . . ? C12 N4 C10 C9 0.9(4) . . . . ? Cd1 N4 C10 C9 -178.5(2) 5_666 . . . ? C12 N4 C10 C11 -175.4(3) . . . . ? Cd1 N4 C10 C11 5.2(4) 5_666 . . . ? N3 Cd2 N5 C15 89.9(4) . . . . ? N6 Cd2 N5 C15 -73.2(4) 4_746 . . . ? O9 Cd2 N5 C15 -174.7(4) . . . . ? O5 Cd2 N5 C15 17.3(4) . . . . ? O2 Cd2 N5 C15 -93.2(8) . . . . ? N3 Cd2 N5 C19 -86.2(3) . . . . ? N6 Cd2 N5 C19 110.7(3) 4_746 . . . ? O9 Cd2 N5 C19 9.3(3) . . . . ? O5 Cd2 N5 C19 -158.8(3) . . . . ? O2 Cd2 N5 C19 90.7(8) . . . . ? C3 N1 C5 N2 0.1(4) . . . . ? Cd1 N1 C5 N2 163.2(2) 3_456 . . . ? C3 N1 C5 C6 179.7(3) . . . . ? Cd1 N1 C5 C6 -17.3(6) 3_456 . . . ? C2 N2 C5 N1 0.0(4) . . . . ? Cd1 N2 C5 N1 -171.8(3) . . . . ? C2 N2 C5 C6 -179.5(3) . . . . ? Cd1 N2 C5 C6 8.7(6) . . . . ? C12 N3 C9 C10 0.8(4) . . . . ? Cd2 N3 C9 C10 -171.0(2) . . . . ? C12 N3 C9 C8 -175.9(3) . . . . ? Cd2 N3 C9 C8 12.3(4) . . . . ? N4 C10 C9 N3 -1.1(4) . . . . ? C11 C10 C9 N3 174.6(4) . . . . ? N4 C10 C9 C8 175.1(4) . . . . ? C11 C10 C9 C8 -9.3(7) . . . . ? Cd1 O1 C1 O2 -169.0(3) . . . . ? Cd1 O1 C1 C2 10.5(4) . . . . ? Cd2 O2 C1 O1 -6.7(5) . . . . ? Cd2 O2 C1 C2 173.8(2) . . . . ? N2 C2 C1 O1 -4.5(5) . . . . ? C3 C2 C1 O1 177.5(4) . . . . ? N2 C2 C1 O2 175.0(3) . . . . ? C3 C2 C1 O2 -2.9(6) . . . . ? N1 C5 C6 C7 -74.9(5) . . . . ? N2 C5 C6 C7 104.6(5) . . . . ? C10 N4 C12 N3 -0.4(4) . . . . ? Cd1 N4 C12 N3 178.8(3) 5_666 . . . ? C10 N4 C12 C13 -178.4(4) . . . . ? Cd1 N4 C12 C13 0.8(7) 5_666 . . . ? C9 N3 C12 N4 -0.2(4) . . . . ? Cd2 N3 C12 N4 168.0(3) . . . . ? C9 N3 C12 C13 177.7(4) . . . . ? Cd2 N3 C12 C13 -14.0(6) . . . . ? C5 N1 C3 C2 -0.2(4) . . . . ? Cd1 N1 C3 C2 -167.4(2) 3_456 . . . ? C5 N1 C3 C4 -179.2(3) . . . . ? Cd1 N1 C3 C4 13.6(4) 3_456 . . . ? N2 C2 C3 N1 0.2(4) . . . . ? C1 C2 C3 N1 178.4(3) . . . . ? N2 C2 C3 C4 179.0(4) . . . . ? C1 C2 C3 C4 -2.9(7) . . . . ? C18 C17 C20 C21 -3.1(8) . . . . ? C16 C17 C20 C21 178.3(5) . . . . ? Cd2 O5 C8 O6 166.9(3) . . . . ? Cd2 O5 C8 C9 -14.3(4) . . . . ? N3 C9 C8 O5 2.3(5) . . . . ? C10 C9 C8 O5 -173.5(4) . . . . ? N3 C9 C8 O6 -178.8(3) . . . . ? C10 C9 C8 O6 5.4(6) . . . . ? Cd1 O8 C11 O7 176.5(3) 5_666 . . . ? Cd1 O8 C11 C10 -6.0(4) 5_666 . . . ? N4 C10 C11 O8 0.9(5) . . . . ? C9 C10 C11 O8 -174.4(4) . . . . ? N4 C10 C11 O7 178.5(3) . . . . ? C9 C10 C11 O7 3.3(6) . . . . ? C23 C22 C26 C25 3.4(7) . . . . ? C21 C22 C26 C25 -177.3(4) . . . . ? C24 N6 C25 C26 -0.8(6) . . . . ? Cd2 N6 C25 C26 174.8(3) 4_756 . . . ? C22 C26 C25 N6 -2.1(7) . . . . ? N4 C12 C13 C14 82.0(5) . . . . ? N3 C12 C13 C14 -95.7(5) . . . . ? C15 N5 C19 C18 0.2(7) . . . . ? Cd2 N5 C19 C18 176.7(4) . . . . ? C17 C20 C21 C22 -179.5(4) . . . . ? C26 C22 C21 C20 169.8(5) . . . . ? C23 C22 C21 C20 -11.0(8) . . . . ? C18 C17 C16 C15 0.7(7) . . . . ? C20 C17 C16 C15 179.4(5) . . . . ? C25 N6 C24 C23 2.3(6) . . . . ? Cd2 N6 C24 C23 -173.2(4) 4_756 . . . ? C19 N5 C15 C16 0.1(7) . . . . ? Cd2 N5 C15 C16 -176.0(4) . . . . ? C17 C16 C15 N5 -0.6(8) . . . . ? N5 C19 C18 C17 -0.1(7) . . . . ? C16 C17 C18 C19 -0.4(7) . . . . ? C20 C17 C18 C19 -179.1(4) . . . . ? N6 C24 C23 C22 -1.0(7) . . . . ? C26 C22 C23 C24 -1.9(7) . . . . ? C21 C22 C23 C24 178.8(4) . . . . ? Cd1 O4 C4 O3 169.6(3) 3_456 . . . ? Cd1 O4 C4 C3 -9.7(5) 3_456 . . . ? N1 C3 C4 O4 -1.6(6) . . . . ? C2 C3 C4 O4 179.8(4) . . . . ? N1 C3 C4 O3 179.1(3) . . . . ? C2 C3 C4 O3 0.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.786 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.096