# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2106 data_s92-4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H20 Cd N4 O8' _chemical_formula_weight 484.74 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2143(2) _cell_length_b 13.2282(2) _cell_length_c 7.39190(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.1056(10) _cell_angle_gamma 90.00 _cell_volume 894.07(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.801 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 488 _exptl_absorpt_coefficient_mu 1.273 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8832 _exptl_absorpt_correction_T_max 0.9508 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 19772 _diffrn_reflns_av_R_equivalents 0.0774 _diffrn_reflns_av_sigmaI/netI 0.0257 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1753 _reflns_number_gt 1529 _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^)+(0.0532P)^2^+0.0351P] 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 SHELXL _refine_ls_extinction_coef 0.0126(19) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1753 _refine_ls_number_parameters 165 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0734 _refine_ls_wR_factor_gt 0.0711 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _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 0.5000 0.5000 0.5000 0.03669(15) Uani 1 2 d S . . O1 O 0.67886(18) 0.38838(12) 0.3951(2) 0.0538(4) Uani 1 1 d . . . O2 O 0.5793(2) 0.43362(14) 0.1323(3) 0.0742(5) Uani 1 1 d . . . O3 O 0.7104(2) 0.30013(12) 0.1587(3) 0.0595(5) Uani 1 1 d . . . O4 O 0.6201(2) 0.40905(14) 0.7515(2) 0.0540(4) Uani 1 1 d . . . H1O H 0.656(3) 0.350(2) 0.732(4) 0.084(10) Uiso 1 1 d . . . H2O H 0.593(4) 0.422(3) 0.851(5) 0.104(12) Uiso 1 1 d . . . N1 N 0.67095(16) 0.62265(11) 0.5372(2) 0.0372(4) Uani 1 1 d . . . N2 N 0.65658(17) 0.37305(12) 0.2274(2) 0.0383(4) Uani 1 1 d . . . C1 C 0.6324(2) 0.71984(14) 0.5440(3) 0.0396(5) Uani 1 1 d . . . H1 H 0.533(3) 0.7353(18) 0.534(3) 0.042(6) Uiso 1 1 d . . . C2 C 0.7317(2) 0.79782(16) 0.5544(3) 0.0407(5) Uani 1 1 d . . . H2 H 0.694(3) 0.8641(18) 0.559(3) 0.055(6) Uiso 1 1 d . . . C3 C 0.8790(2) 0.77728(14) 0.5574(3) 0.0359(4) Uani 1 1 d . . . C4 C 0.9189(2) 0.67663(15) 0.5530(3) 0.0423(5) Uani 1 1 d . . . H4 H 1.019(2) 0.6569(17) 0.560(4) 0.045(6) Uiso 1 1 d . . . C5 C 0.8136(2) 0.60250(15) 0.5427(3) 0.0423(5) Uani 1 1 d . . . H5 H 0.839(3) 0.532(2) 0.535(3) 0.051(6) Uiso 1 1 d . . . C6 C 0.9938(3) 0.85854(17) 0.5613(4) 0.0468(5) Uani 1 1 d . . . H6A H 1.062(3) 0.8535(19) 0.683(4) 0.068(7) Uiso 1 1 d . . . H6B H 1.058(4) 0.846(3) 0.485(5) 0.091(12) Uiso 1 1 d . . . C7 C 0.9389(2) 0.96359(19) 0.5171(4) 0.0425(5) Uani 1 1 d . . . H7A H 0.864(3) 0.964(2) 0.415(4) 0.060(7) Uiso 1 1 d . . . H7B H 0.897(4) 0.9875(18) 0.620(6) 0.059(11) 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 Cd1 0.03181(19) 0.02380(19) 0.0531(2) 0.00121(7) -0.00016(11) -0.00726(6) O1 0.0658(10) 0.0574(10) 0.0388(9) -0.0055(7) 0.0097(7) -0.0029(8) O2 0.0836(13) 0.0684(12) 0.0670(11) 0.0052(9) -0.0052(9) 0.0306(10) O3 0.0687(11) 0.0433(9) 0.0708(11) -0.0166(8) 0.0253(9) 0.0053(8) O4 0.0685(11) 0.0518(10) 0.0409(9) 0.0011(7) 0.0031(8) 0.0074(8) N1 0.0331(9) 0.0279(8) 0.0494(10) 0.0027(7) 0.0008(7) -0.0051(6) N2 0.0380(9) 0.0331(9) 0.0452(10) -0.0022(7) 0.0109(7) -0.0057(7) C1 0.0308(10) 0.0300(11) 0.0579(13) 0.0007(9) 0.0049(9) -0.0033(8) C2 0.0363(11) 0.0244(10) 0.0609(14) 0.0026(9) 0.0043(9) -0.0050(8) C3 0.0344(10) 0.0293(10) 0.0432(10) 0.0034(8) 0.0020(8) -0.0089(8) C4 0.0306(10) 0.0360(11) 0.0595(13) 0.0016(9) 0.0021(8) -0.0010(8) C5 0.0392(11) 0.0266(10) 0.0598(12) 0.0013(9) 0.0005(9) -0.0015(8) C6 0.0330(12) 0.0354(12) 0.0713(15) 0.0038(12) 0.0044(11) -0.0123(9) C7 0.0351(12) 0.0327(12) 0.0598(14) 0.0011(11) 0.0061(10) -0.0127(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 N1 2.2543(15) . ? Cd1 N1 2.2543(15) 3_666 ? Cd1 O4 2.3703(16) 3_666 ? Cd1 O4 2.3703(16) . ? Cd1 O1 2.4113(16) 3_666 ? Cd1 O1 2.4113(16) . ? O1 N2 1.247(2) . ? O2 N2 1.233(2) . ? O3 N2 1.224(2) . ? O4 H1O 0.87(3) . ? O4 H2O 0.82(4) . ? N1 C1 1.337(2) . ? N1 C5 1.337(3) . ? C1 C2 1.375(3) . ? C1 H1 0.93(3) . ? C2 C3 1.381(3) . ? C2 H2 0.95(2) . ? C3 C4 1.383(3) . ? C3 C6 1.507(3) . ? C4 C5 1.375(3) . ? C4 H4 0.95(2) . ? C5 H5 0.97(3) . ? C6 C7 1.501(4) . ? C6 H6A 1.04(3) . ? C6 H6B 0.88(4) . ? C7 C7 1.526(4) 3_776 ? C7 H7A 0.96(3) . ? C7 H7B 0.95(4) . ? 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 Cd1 N1 180.0 . 3_666 ? N1 Cd1 O4 88.96(6) . 3_666 ? N1 Cd1 O4 91.04(6) 3_666 3_666 ? N1 Cd1 O4 91.04(6) . . ? N1 Cd1 O4 88.96(6) 3_666 . ? O4 Cd1 O4 180.0 3_666 . ? N1 Cd1 O1 90.86(6) . 3_666 ? N1 Cd1 O1 89.14(6) 3_666 3_666 ? O4 Cd1 O1 70.74(6) 3_666 3_666 ? O4 Cd1 O1 109.26(6) . 3_666 ? N1 Cd1 O1 89.14(6) . . ? N1 Cd1 O1 90.86(6) 3_666 . ? O4 Cd1 O1 109.26(6) 3_666 . ? O4 Cd1 O1 70.74(6) . . ? O1 Cd1 O1 180.0 3_666 . ? N2 O1 Cd1 112.58(13) . . ? Cd1 O4 H1O 119(2) . . ? Cd1 O4 H2O 116(2) . . ? H1O O4 H2O 120(3) . . ? C1 N1 C5 117.12(16) . . ? C1 N1 Cd1 120.78(13) . . ? C5 N1 Cd1 121.99(13) . . ? O3 N2 O2 120.73(18) . . ? O3 N2 O1 121.02(18) . . ? O2 N2 O1 118.25(17) . . ? N1 C1 C2 123.05(19) . . ? N1 C1 H1 118.1(16) . . ? C2 C1 H1 118.7(15) . . ? C1 C2 C3 119.95(19) . . ? C1 C2 H2 116.8(14) . . ? C3 C2 H2 123.3(14) . . ? C2 C3 C4 116.91(17) . . ? C2 C3 C6 123.12(19) . . ? C4 C3 C6 119.95(18) . . ? C5 C4 C3 120.02(19) . . ? C5 C4 H4 118.6(14) . . ? C3 C4 H4 121.4(14) . . ? N1 C5 C4 122.94(19) . . ? N1 C5 H5 116.0(15) . . ? C4 C5 H5 121.1(15) . . ? C7 C6 C3 116.05(19) . . ? C7 C6 H6A 113.7(14) . . ? C3 C6 H6A 108.7(14) . . ? C7 C6 H6B 105(2) . . ? C3 C6 H6B 113(2) . . ? H6A C6 H6B 99(3) . . ? C6 C7 C7 112.6(3) . 3_776 ? C6 C7 H7A 111.7(19) . . ? C7 C7 H7A 109.9(17) 3_776 . ? C6 C7 H7B 107.1(17) . . ? C7 C7 H7B 107.8(19) 3_776 . ? H7A C7 H7B 107(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 C3 C6 C7 C7 -167.4(3) . . . 3_776 ? C6 C7 C7 C6 180.0 . . 3_776 3_776 ? C7 C7 C6 C3 167.4(3) . 3_776 3_776 3_776 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4 H1O O3 0.87(3) 2.13(3) 2.994(3) 171(3) 4_566 O4 H2O O2 0.82(4) 2.11(4) 2.904(3) 164(3) 1_556 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.547 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.071 data_s92-2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H58 Cd2 N12 O13' _chemical_formula_weight 1283.90 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0120(10) _cell_length_b 15.0420(10) _cell_length_c 18.0650(10) _cell_angle_alpha 79.950(10) _cell_angle_beta 80.230(10) _cell_angle_gamma 72.850(10) _cell_volume 2793.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1308 _exptl_absorpt_coefficient_mu 0.834 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6804 _exptl_absorpt_correction_T_max 0.8509 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 19128 _diffrn_reflns_av_R_equivalents 0.1097 _diffrn_reflns_av_sigmaI/netI 0.1093 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9836 _reflns_number_gt 7711 _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^)+(0.0393P)^2^+3.6832P] 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 9836 _refine_ls_number_parameters 751 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 0.920 _refine_ls_restrained_S_all 0.920 _refine_ls_shift/su_max 0.001 _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 0.76725(3) 0.91669(2) 0.249874(16) 0.02708(10) Uani 1 1 d . . . Cd2 Cd 1.24508(3) 1.55144(2) -0.254965(16) 0.03228(10) Uani 1 1 d . . . O1 O 0.8224(3) 0.8463(2) 0.37125(17) 0.0412(8) Uani 1 1 d . . . O3 O 0.8193(4) 0.8592(3) 0.48840(17) 0.0577(11) Uani 1 1 d . . . O4 O 0.7750(6) 0.9806(3) 0.4079(2) 0.0869(17) Uani 1 1 d . . . O5 O 1.4727(4) 1.5594(2) -0.3280(3) 0.0702(12) Uani 1 1 d . . . O6 O 1.4814(5) 1.4346(3) -0.2548(2) 0.0856(16) Uani 1 1 d . . . O7 O 1.0232(5) 1.6288(3) -0.1876(3) 0.0916(17) Uani 1 1 d . . . O8 O 0.9860(6) 1.5478(3) -0.2597(3) 0.102(2) Uani 1 1 d . . . O9 O 0.8398(4) 1.6023(3) -0.1747(2) 0.0725(13) Uani 1 1 d . . . O10 O 1.6501(4) 1.4540(4) -0.3262(2) 0.0881(17) Uani 1 1 d . . . N1 N 0.9162(3) 0.7808(2) 0.20941(19) 0.0271(8) Uani 1 1 d . . . N2 N 0.6018(3) 0.8406(2) 0.28019(19) 0.0284(8) Uani 1 1 d . . . N3 N 0.5987(4) 1.0486(2) 0.27832(19) 0.0325(8) Uani 1 1 d . . . N4 N 0.9364(3) 0.9874(2) 0.22528(18) 0.0288(8) Uani 1 1 d . . . N5 N 1.2395(4) 1.4338(2) -0.15105(19) 0.0344(9) Uani 1 1 d . . . N6 N 1.3001(4) 1.6337(2) -0.17112(19) 0.0303(8) Uani 1 1 d . . . N7 N 1.2048(4) 1.6920(2) -0.34024(18) 0.0302(8) Uani 1 1 d . . . N8 N 1.2404(4) 1.4782(2) -0.35774(19) 0.0345(9) Uani 1 1 d . . . N9 N 0.8046(3) 0.8956(3) 0.42400(18) 0.0290(8) Uani 1 1 d . . . N10 N 1.5387(4) 1.4810(3) -0.3036(2) 0.0378(9) Uani 1 1 d . . . N11 N 0.9482(4) 1.5923(3) -0.2051(2) 0.0391(9) Uani 1 1 d . . . C1 C 1.0134(4) 0.7355(3) 0.2502(2) 0.0305(10) Uani 1 1 d . . . H1 H 1.0055 0.7473 0.3011 0.037 Uiso 1 1 calc R . . C2 C 1.1239(4) 0.6728(3) 0.2221(2) 0.0331(10) Uani 1 1 d . . . H2 H 1.1899 0.6428 0.2531 0.040 Uiso 1 1 calc R . . C3 C 1.1378(4) 0.6539(3) 0.1482(2) 0.0266(9) Uani 1 1 d . . . C4 C 1.0369(4) 0.6963(3) 0.1078(2) 0.0322(10) Uani 1 1 d . . . H4 H 1.0410 0.6830 0.0577 0.039 Uiso 1 1 calc R . . C5 C 0.9274(4) 0.7593(3) 0.1396(2) 0.0309(9) Uani 1 1 d . . . H5 H 0.8586 0.7877 0.1104 0.037 Uiso 1 1 calc R . . C6 C 1.2632(4) 0.5941(3) 0.1149(2) 0.0353(10) Uani 1 1 d . . . H6A H 1.2511 0.5735 0.0682 0.042 Uiso 1 1 calc R . . H6B H 1.2926 0.5374 0.1514 0.042 Uiso 1 1 calc R . . C7 C 0.5002(4) 0.8690(3) 0.2418(2) 0.0315(10) Uani 1 1 d . . . H7 H 0.5068 0.9065 0.1940 0.038 Uiso 1 1 calc R . . C8 C 0.3872(4) 0.8466(3) 0.2679(2) 0.0366(10) Uani 1 1 d . . . H8 H 0.3180 0.8683 0.2384 0.044 Uiso 1 1 calc R . . C9 C 0.3739(4) 0.7917(3) 0.3383(2) 0.0330(10) Uani 1 1 d . . . C10 C 0.4802(4) 0.7596(3) 0.3768(2) 0.0298(9) Uani 1 1 d . . . H10 H 0.4774 0.7196 0.4236 0.036 Uiso 1 1 calc R . . C11 C 0.5904(4) 0.7857(3) 0.3470(2) 0.0312(9) Uani 1 1 d . . . H11 H 0.6616 0.7640 0.3749 0.037 Uiso 1 1 calc R . . C12 C 0.2471(5) 0.7719(4) 0.3701(3) 0.0484(13) Uani 1 1 d . . . H12A H 0.2171 0.7469 0.3315 0.058 Uiso 1 1 calc R . . H12B H 0.2595 0.7230 0.4148 0.058 Uiso 1 1 calc R . . C13 C 0.5179(5) 1.0406(3) 0.3421(3) 0.0478(14) Uani 1 1 d . . . H13 H 0.5333 0.9822 0.3741 0.057 Uiso 1 1 calc R . . C14 C 0.4145(5) 1.1119(3) 0.3636(3) 0.0437(12) Uani 1 1 d . . . H14 H 0.3600 1.1022 0.4091 0.052 Uiso 1 1 calc R . . C15 C 0.3891(4) 1.1997(3) 0.3181(2) 0.0330(10) Uani 1 1 d . . . C16 C 0.4727(4) 1.2074(3) 0.2523(2) 0.0322(10) Uani 1 1 d . . . H16 H 0.4603 1.2650 0.2192 0.039 Uiso 1 1 calc R . . C17 C 0.5741(4) 1.1313(3) 0.2348(2) 0.0313(10) Uani 1 1 d . . . H17 H 0.6294 1.1385 0.1891 0.038 Uiso 1 1 calc R . . C18 C 0.2783(5) 1.2799(3) 0.3416(3) 0.0438(12) Uani 1 1 d . . . H18A H 0.1988 1.2595 0.3520 0.053 Uiso 1 1 calc R . . H18B H 0.2679 1.3323 0.2995 0.053 Uiso 1 1 calc R . . C19 C 0.9355(4) 1.0596(3) 0.2592(2) 0.0335(10) Uani 1 1 d . . . H19 H 0.8670 1.0802 0.2974 0.040 Uiso 1 1 calc R . . C20 C 1.0305(4) 1.1056(3) 0.2408(2) 0.0327(10) Uani 1 1 d . . . H20 H 1.0264 1.1563 0.2669 0.039 Uiso 1 1 calc R . . C21 C 1.1322(4) 1.0786(3) 0.1843(2) 0.0292(9) Uani 1 1 d . . . C22 C 1.1330(4) 1.0022(3) 0.1504(2) 0.0320(10) Uani 1 1 d . . . H22 H 1.2008 0.9797 0.1124 0.038 Uiso 1 1 calc R . . C23 C 1.0360(4) 0.9592(3) 0.1716(2) 0.0296(9) Uani 1 1 d . . . H23 H 1.0391 0.9072 0.1474 0.036 Uiso 1 1 calc R . . C24 C 1.2330(5) 1.1299(3) 0.1586(2) 0.0348(10) Uani 1 1 d . . . H24A H 1.3185 1.0841 0.1535 0.042 Uiso 1 1 calc R . . H24B H 1.2318 1.1698 0.1971 0.042 Uiso 1 1 calc R . . C25 C 1.2098(4) 1.1915(3) 0.0822(2) 0.0300(9) Uani 1 1 d . . . H25A H 1.2085 1.1519 0.0441 0.036 Uiso 1 1 calc R . . H25B H 1.1254 1.2386 0.0877 0.036 Uiso 1 1 calc R . . C26 C 1.3149(5) 1.2420(3) 0.0546(3) 0.0389(11) Uani 1 1 d . . . H26A H 1.3205 1.2779 0.0944 0.047 Uiso 1 1 calc R . . H26B H 1.3985 1.1950 0.0456 0.047 Uiso 1 1 calc R . . C27 C 1.2879(4) 1.3083(3) -0.0177(2) 0.0333(10) Uani 1 1 d . . . C28 C 1.2074(5) 1.3983(3) -0.0160(2) 0.0414(12) Uani 1 1 d . . . H28 H 1.1667 1.4188 0.0312 0.050 Uiso 1 1 calc R . . C29 C 1.1857(5) 1.4584(3) -0.0825(2) 0.0399(12) Uani 1 1 d . . . H29 H 1.1304 1.5199 -0.0795 0.048 Uiso 1 1 calc R . . C30 C 1.3159(5) 1.3456(3) -0.1527(2) 0.0337(10) Uani 1 1 d . . . H30 H 1.3542 1.3261 -0.2005 0.040 Uiso 1 1 calc R . . C31 C 1.3412(4) 1.2825(3) -0.0886(2) 0.0332(10) Uani 1 1 d . . . H31 H 1.3953 1.2210 -0.0930 0.040 Uiso 1 1 calc R . . C32 C 1.4044(4) 1.5974(3) -0.1367(2) 0.0332(10) Uani 1 1 d . . . H32 H 1.4696 1.5474 -0.1569 0.040 Uiso 1 1 calc R . . C33 C 1.4235(4) 1.6286(3) -0.0724(2) 0.0319(10) Uani 1 1 d . . . H33 H 1.5006 1.6010 -0.0503 0.038 Uiso 1 1 calc R . . C34 C 1.3281(4) 1.7010(3) -0.0409(2) 0.0298(9) Uani 1 1 d . . . C35 C 1.2217(4) 1.7412(3) -0.0792(2) 0.0314(10) Uani 1 1 d . . . H35 H 1.1559 1.7925 -0.0613 0.038 Uiso 1 1 calc R . . C36 C 1.2112(4) 1.7067(3) -0.1433(2) 0.0319(10) Uani 1 1 d . . . H36 H 1.1380 1.7360 -0.1688 0.038 Uiso 1 1 calc R . . C37 C 1.3393(4) 1.7306(3) 0.0326(2) 0.0319(10) Uani 1 1 d . . . H37A H 1.2589 1.7774 0.0485 0.038 Uiso 1 1 calc R . . H37B H 1.4098 1.7610 0.0244 0.038 Uiso 1 1 calc R . . C38 C 1.3654(4) 1.6475(3) 0.0962(2) 0.0338(10) Uani 1 1 d . . . H38A H 1.4489 1.6031 0.0813 0.041 Uiso 1 1 calc R . . H38B H 1.3726 1.6713 0.1426 0.041 Uiso 1 1 calc R . . C39 C 1.2913(5) 1.7403(3) -0.3638(2) 0.0350(10) Uani 1 1 d . . . H39 H 1.3616 1.7278 -0.3359 0.042 Uiso 1 1 calc R . . C40 C 1.2830(5) 1.8076(3) -0.4268(3) 0.0368(10) Uani 1 1 d . . . H40 H 1.3474 1.8398 -0.4416 0.044 Uiso 1 1 calc R . . C41 C 1.1816(5) 1.8281(3) -0.4683(2) 0.0362(11) Uani 1 1 d . . . C42 C 1.0895(5) 1.7799(3) -0.4424(2) 0.0408(11) Uani 1 1 d . . . H42 H 1.0167 1.7927 -0.4683 0.049 Uiso 1 1 calc R . . C43 C 1.1038(4) 1.7137(3) -0.3792(2) 0.0356(10) Uani 1 1 d . . . H43 H 1.0394 1.6818 -0.3624 0.043 Uiso 1 1 calc R . . C44 C 1.1725(5) 1.8973(3) -0.5405(3) 0.0494(14) Uani 1 1 d . . . H44A H 1.2536 1.9155 -0.5545 0.059 Uiso 1 1 calc R . . H44B H 1.1027 1.9547 -0.5309 0.059 Uiso 1 1 calc R . . C45 C 1.1468(5) 1.8573(4) -0.6070(3) 0.0565(16) Uani 1 1 d . . . H45A H 1.0638 1.8417 -0.5932 0.068 Uiso 1 1 calc R . . H45B H 1.1381 1.9067 -0.6513 0.068 Uiso 1 1 calc R . . C46 C 1.3020(5) 1.5015(4) -0.4257(3) 0.0435(12) Uani 1 1 d . . . H46 H 1.3606 1.5376 -0.4284 0.052 Uiso 1 1 calc R . . C47 C 1.2848(5) 1.4760(3) -0.4914(3) 0.0426(12) Uani 1 1 d . . . H47 H 1.3313 1.4943 -0.5380 0.051 Uiso 1 1 calc R . . C48 C 1.1997(5) 1.4235(3) -0.4904(2) 0.0344(10) Uani 1 1 d . . . C49 C 1.1384(5) 1.3980(3) -0.4202(3) 0.0377(11) Uani 1 1 d . . . H49 H 1.0806 1.3608 -0.4160 0.045 Uiso 1 1 calc R . . C50 C 1.1603(5) 1.4262(3) -0.3565(3) 0.0422(12) Uani 1 1 d . . . H50 H 1.1162 1.4077 -0.3090 0.051 Uiso 1 1 calc R . . C51 C 1.1812(5) 1.3921(3) -0.5616(3) 0.0412(11) Uani 1 1 d . . . H51A H 1.1675 1.4463 -0.6022 0.049 Uiso 1 1 calc R . . H51B H 1.1041 1.3688 -0.5520 0.049 Uiso 1 1 calc R . . C52 C 1.2977(4) 1.3146(3) -0.5879(2) 0.0339(10) Uani 1 1 d . . . H52A H 1.3742 1.3387 -0.5992 0.041 Uiso 1 1 calc R . . H52B H 1.3132 1.2614 -0.5466 0.041 Uiso 1 1 calc R . . O2 O 0.7299(4) 0.9647(3) 0.12393(17) 0.0568(10) Uani 1 1 d G . . H2A H 0.6600 0.9842 0.1036 0.068 Uiso 1 1 d G . . H2B H 0.7827 0.9897 0.0954 0.068 Uiso 1 1 d G . . N12 N 0.9876(7) 1.0173(4) 0.0014(7) 0.0305(19) Uani 0.50 1 d PDU . . O11 O 0.8736(5) 1.0510(4) 0.0259(4) 0.0440(17) Uani 0.50 1 d PD . . O12 O 1.0305(8) 0.9315(4) 0.0012(4) 0.057(2) Uani 0.50 1 d PD . . O13 O 1.0559(7) 1.0712(5) -0.0236(4) 0.0490(19) Uani 0.50 1 d PD . . N13 N 0.496(2) 1.0142(13) 0.0067(7) 0.044(5) Uani 0.50 1 d PD . . O14 O 0.4488(10) 0.9526(6) 0.0442(5) 0.069(3) Uani 0.50 1 d PD . . O15 O 0.5548(11) 1.0523(6) 0.0376(7) 0.108(4) Uani 0.50 1 d PD . . O16 O 0.4799(10) 1.0369(9) -0.0610(5) 0.080(4) Uani 0.50 1 d PD . . 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 0.02017(16) 0.02987(17) 0.02774(16) -0.00208(13) 0.00292(12) -0.00586(12) Cd2 0.0464(2) 0.02766(17) 0.02191(16) -0.00277(13) -0.00831(14) -0.00684(14) O1 0.043(2) 0.0469(18) 0.0377(17) -0.0186(16) -0.0004(15) -0.0143(16) O3 0.047(2) 0.093(3) 0.0215(15) 0.0063(17) -0.0037(15) -0.008(2) O4 0.148(5) 0.040(2) 0.058(3) -0.005(2) -0.014(3) -0.004(3) O5 0.055(3) 0.0345(19) 0.122(4) -0.014(2) -0.036(3) 0.0022(18) O6 0.120(5) 0.098(3) 0.053(2) 0.010(2) 0.002(3) -0.070(3) O7 0.065(3) 0.056(2) 0.169(5) 0.001(3) -0.054(3) -0.027(2) O8 0.139(6) 0.066(3) 0.079(3) -0.031(3) 0.032(3) -0.008(3) O9 0.043(3) 0.120(4) 0.052(2) -0.001(2) 0.010(2) -0.032(3) O10 0.036(2) 0.125(4) 0.061(3) 0.012(3) 0.003(2) 0.023(2) N1 0.0186(18) 0.0305(17) 0.0332(18) -0.0070(16) 0.0038(15) -0.0107(14) N2 0.0210(18) 0.0281(17) 0.0341(18) -0.0076(15) 0.0030(15) -0.0050(14) N3 0.035(2) 0.0297(18) 0.0293(18) -0.0044(16) 0.0070(16) -0.0094(16) N4 0.027(2) 0.0294(18) 0.0258(17) -0.0013(15) 0.0011(15) -0.0053(15) N5 0.048(2) 0.0303(19) 0.0256(18) -0.0020(16) 0.0000(17) -0.0144(17) N6 0.036(2) 0.0267(17) 0.0287(18) -0.0021(15) -0.0087(16) -0.0081(16) N7 0.035(2) 0.0291(17) 0.0270(17) -0.0089(15) -0.0087(16) -0.0037(16) N8 0.051(3) 0.0290(18) 0.0257(17) -0.0085(16) -0.0031(17) -0.0120(17) N9 0.0193(18) 0.040(2) 0.0258(18) -0.0024(17) -0.0014(14) -0.0079(15) N10 0.041(2) 0.042(2) 0.0285(18) -0.0036(17) -0.0003(17) -0.0101(19) N11 0.039(2) 0.035(2) 0.041(2) -0.0007(19) -0.0018(19) -0.0115(18) C1 0.027(2) 0.038(2) 0.025(2) -0.0031(19) 0.0029(17) -0.0111(19) C2 0.029(2) 0.032(2) 0.032(2) -0.0015(19) -0.0011(18) -0.0022(18) C3 0.029(2) 0.0221(19) 0.029(2) -0.0091(17) -0.0016(18) -0.0064(17) C4 0.033(3) 0.039(2) 0.030(2) -0.014(2) -0.0036(19) -0.013(2) C5 0.028(2) 0.037(2) 0.034(2) -0.010(2) -0.0045(18) -0.0149(19) C6 0.038(3) 0.030(2) 0.032(2) -0.0091(19) 0.003(2) -0.0011(19) C7 0.030(2) 0.039(2) 0.0238(19) -0.0061(19) -0.0023(18) -0.0056(19) C8 0.025(2) 0.053(3) 0.033(2) -0.007(2) -0.0080(19) -0.008(2) C9 0.029(2) 0.040(2) 0.035(2) -0.017(2) 0.0040(19) -0.0149(19) C10 0.029(2) 0.026(2) 0.033(2) -0.0052(18) 0.0007(18) -0.0086(17) C11 0.023(2) 0.026(2) 0.042(2) 0.0001(19) -0.0103(19) -0.0013(17) C12 0.039(3) 0.082(4) 0.039(3) -0.020(3) 0.005(2) -0.038(3) C13 0.053(3) 0.034(2) 0.047(3) -0.007(2) 0.018(3) -0.009(2) C14 0.045(3) 0.038(2) 0.045(3) -0.016(2) 0.019(2) -0.014(2) C15 0.029(2) 0.035(2) 0.039(2) -0.024(2) -0.011(2) -0.0012(19) C16 0.036(3) 0.028(2) 0.036(2) -0.0036(19) -0.016(2) -0.0074(19) C17 0.035(3) 0.031(2) 0.029(2) -0.0078(19) 0.0027(19) -0.0133(19) C18 0.036(3) 0.048(3) 0.051(3) -0.027(2) -0.014(2) 0.000(2) C19 0.031(2) 0.029(2) 0.034(2) -0.0007(19) -0.0027(19) -0.0022(18) C20 0.038(3) 0.027(2) 0.034(2) -0.0023(19) -0.005(2) -0.0111(19) C21 0.034(2) 0.029(2) 0.025(2) 0.0081(17) -0.0115(18) -0.0124(18) C22 0.036(3) 0.034(2) 0.0229(19) 0.0032(18) -0.0010(18) -0.0100(19) C23 0.032(2) 0.030(2) 0.026(2) -0.0019(18) -0.0020(18) -0.0095(18) C24 0.038(3) 0.042(2) 0.031(2) 0.0047(19) -0.012(2) -0.024(2) C25 0.030(2) 0.034(2) 0.030(2) 0.0004(18) -0.0021(18) -0.0182(19) C26 0.036(3) 0.049(3) 0.040(2) 0.005(2) -0.008(2) -0.028(2) C27 0.036(3) 0.039(2) 0.032(2) 0.0063(19) -0.0078(19) -0.025(2) C28 0.055(3) 0.041(3) 0.028(2) -0.007(2) 0.005(2) -0.019(2) C29 0.054(3) 0.026(2) 0.034(2) -0.006(2) 0.008(2) -0.008(2) C30 0.045(3) 0.031(2) 0.027(2) -0.0086(19) -0.002(2) -0.014(2) C31 0.034(3) 0.029(2) 0.039(2) -0.0024(19) -0.002(2) -0.0152(19) C32 0.034(3) 0.035(2) 0.028(2) -0.0035(19) -0.0034(19) -0.0052(19) C33 0.022(2) 0.039(2) 0.031(2) -0.0060(19) -0.0056(18) 0.0007(18) C34 0.030(2) 0.029(2) 0.029(2) -0.0012(18) 0.0008(18) -0.0106(18) C35 0.033(2) 0.0219(19) 0.036(2) -0.0048(19) -0.0039(19) -0.0015(17) C36 0.035(2) 0.025(2) 0.034(2) -0.0010(18) -0.0106(19) -0.0032(18) C37 0.027(2) 0.038(2) 0.036(2) -0.011(2) -0.0049(19) -0.0122(19) C38 0.030(2) 0.043(2) 0.028(2) -0.010(2) -0.0074(18) -0.005(2) C39 0.040(3) 0.027(2) 0.041(2) -0.012(2) -0.012(2) -0.0057(19) C40 0.036(3) 0.027(2) 0.046(3) -0.011(2) -0.003(2) -0.0053(19) C41 0.040(3) 0.029(2) 0.032(2) -0.0062(19) 0.001(2) 0.0010(19) C42 0.029(3) 0.053(3) 0.031(2) 0.006(2) -0.0096(19) 0.000(2) C43 0.026(2) 0.045(3) 0.035(2) -0.001(2) -0.0047(19) -0.011(2) C44 0.047(3) 0.036(2) 0.044(3) 0.004(2) 0.003(2) 0.010(2) C45 0.023(3) 0.098(4) 0.034(2) 0.008(3) -0.002(2) -0.006(3) C46 0.047(3) 0.053(3) 0.037(2) -0.015(2) 0.004(2) -0.024(3) C47 0.052(3) 0.048(3) 0.032(2) -0.016(2) 0.005(2) -0.020(2) C48 0.039(3) 0.024(2) 0.037(2) -0.0141(19) -0.008(2) 0.0014(19) C49 0.042(3) 0.027(2) 0.045(3) -0.009(2) -0.002(2) -0.010(2) C50 0.053(3) 0.029(2) 0.040(3) 0.000(2) 0.001(2) -0.010(2) C51 0.043(3) 0.039(2) 0.042(3) -0.014(2) -0.012(2) -0.003(2) C52 0.033(3) 0.031(2) 0.036(2) -0.011(2) -0.008(2) -0.0003(19) O2 0.034(2) 0.097(3) 0.0264(16) 0.0041(18) 0.0036(15) -0.009(2) N12 0.033(3) 0.029(4) 0.024(2) -0.001(3) 0.001(2) -0.004(3) O11 0.031(4) 0.033(3) 0.057(4) -0.003(3) 0.012(3) -0.003(3) O12 0.085(7) 0.030(4) 0.039(5) -0.010(4) -0.008(4) 0.015(4) O13 0.048(5) 0.065(5) 0.037(4) -0.004(3) 0.011(3) -0.032(4) N13 0.048(5) 0.040(12) 0.044(6) -0.010(8) -0.024(6) 0.001(9) O14 0.077(8) 0.055(5) 0.049(5) 0.012(4) 0.023(6) -0.008(5) O15 0.116(9) 0.057(5) 0.168(11) 0.000(6) -0.109(9) -0.006(6) O16 0.057(7) 0.127(10) 0.048(5) 0.031(5) -0.017(5) -0.031(7) _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 2.331(3) . ? Cd1 N3 2.347(4) . ? Cd1 N4 2.349(3) . ? Cd1 N1 2.354(3) . ? Cd1 O1 2.358(3) . ? Cd1 N2 2.368(3) . ? Cd2 N8 2.333(3) . ? Cd2 N5 2.350(3) . ? Cd2 N7 2.362(3) . ? Cd2 N6 2.366(3) . ? Cd2 O7 2.571(5) . ? Cd2 O5 2.653(5) . ? Cd2 O6 2.677(6) . ? O1 N9 1.262(5) . ? O3 N9 1.212(4) . ? O4 N9 1.218(5) . ? O5 N10 1.239(5) . ? O6 N10 1.232(5) . ? O7 N11 1.225(6) . ? O8 N11 1.233(6) . ? O9 N11 1.204(5) . ? O10 N10 1.196(5) . ? N1 C5 1.332(5) . ? N1 C1 1.348(5) . ? N2 C7 1.339(6) . ? N2 C11 1.348(5) . ? N3 C17 1.331(5) . ? N3 C13 1.341(5) . ? N4 C19 1.334(6) . ? N4 C23 1.354(5) . ? N5 C29 1.343(5) . ? N5 C30 1.348(6) . ? N6 C32 1.326(6) . ? N6 C36 1.345(5) . ? N7 C39 1.334(6) . ? N7 C43 1.346(6) . ? N8 C50 1.335(6) . ? N8 C46 1.341(5) . ? C1 C2 1.382(6) . ? C1 H1 0.9500 . ? C2 C3 1.387(6) . ? C2 H2 0.9500 . ? C3 C4 1.368(6) . ? C3 C6 1.501(6) . ? C4 C5 1.401(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C38 1.528(6) 1_545 ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.369(6) . ? C7 H7 0.9500 . ? C8 C9 1.401(6) . ? C8 H8 0.9500 . ? C9 C10 1.382(6) . ? C9 C12 1.511(6) . ? C10 C11 1.378(6) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C45 1.496(8) 1_446 ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.369(7) . ? C13 H13 0.9500 . ? C14 C15 1.406(6) . ? C14 H14 0.9500 . ? C15 C16 1.385(6) . ? C15 C18 1.503(6) . ? C16 C17 1.382(6) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C52 1.525(6) 1_456 ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.383(6) . ? C19 H19 0.9500 . ? C20 C21 1.396(6) . ? C20 H20 0.9500 . ? C21 C22 1.390(6) . ? C21 C24 1.499(6) . ? C22 C23 1.374(6) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.537(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.535(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.513(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.384(7) . ? C27 C31 1.386(6) . ? C28 C29 1.381(6) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.374(6) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.394(6) . ? C32 H32 0.9500 . ? C33 C34 1.397(6) . ? C33 H33 0.9500 . ? C34 C35 1.389(6) . ? C34 C37 1.507(6) . ? C35 C36 1.383(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.537(6) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C6 1.528(6) 1_565 ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.381(6) . ? C39 H39 0.9500 . ? C40 C41 1.380(7) . ? C40 H40 0.9500 . ? C41 C42 1.388(7) . ? C41 C44 1.518(6) . ? C42 C43 1.375(6) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.535(8) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C12 1.496(8) 1_664 ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.366(6) . ? C46 H46 0.9500 . ? C47 C48 1.389(6) . ? C47 H47 0.9500 . ? C48 C49 1.378(6) . ? C48 C51 1.510(6) . ? C49 C50 1.375(7) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.528(6) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C18 1.525(6) 1_654 ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? O2 H2A 0.8595 . ? O2 H2B 0.8386 . ? N12 N12 0.518(11) 2_775 ? N12 O12 0.731(8) 2_775 ? N12 O12 1.236(7) . ? N12 O11 1.243(6) . ? N12 O13 1.243(6) . ? N12 O13 1.513(9) 2_775 ? N12 O11 1.622(9) 2_775 ? O11 O12 1.170(10) 2_775 ? O11 N12 1.622(9) 2_775 ? O11 O13 1.778(9) 2_775 ? O12 N12 0.731(8) 2_775 ? O12 O13 0.979(9) 2_775 ? O12 O11 1.170(10) 2_775 ? O13 O12 0.979(9) 2_775 ? O13 N12 1.513(9) 2_775 ? O13 O11 1.778(9) 2_775 ? N13 N13 0.51(4) 2_675 ? N13 O14 1.14(2) 2_675 ? N13 O16 1.151(18) 2_675 ? N13 O15 1.228(9) . ? N13 O14 1.239(9) . ? N13 O16 1.240(9) . ? N13 O15 1.649(15) 2_675 ? O14 O16 0.950(12) 2_675 ? O14 N13 1.14(2) 2_675 ? O14 O15 1.501(14) 2_675 ? O15 O16 1.475(14) 2_675 ? O15 O14 1.501(14) 2_675 ? O15 N13 1.649(15) 2_675 ? O16 O14 0.950(12) 2_675 ? O16 N13 1.151(18) 2_675 ? O16 O15 1.475(14) 2_675 ? 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 N3 86.34(13) . . ? O2 Cd1 N4 88.79(13) . . ? N3 Cd1 N4 98.59(12) . . ? O2 Cd1 N1 87.43(13) . . ? N3 Cd1 N1 171.35(13) . . ? N4 Cd1 N1 87.26(11) . . ? O2 Cd1 O1 171.43(14) . . ? N3 Cd1 O1 101.89(12) . . ? N4 Cd1 O1 92.32(11) . . ? N1 Cd1 O1 84.14(12) . . ? O2 Cd1 N2 94.00(14) . . ? N3 Cd1 N2 82.68(12) . . ? N4 Cd1 N2 177.01(12) . . ? N1 Cd1 N2 91.78(11) . . ? O1 Cd1 N2 84.76(12) . . ? N8 Cd2 N5 103.39(12) . . ? N8 Cd2 N7 85.53(12) . . ? N5 Cd2 N7 165.21(13) . . ? N8 Cd2 N6 164.42(13) . . ? N5 Cd2 N6 85.94(12) . . ? N7 Cd2 N6 88.13(11) . . ? N8 Cd2 O7 114.56(15) . . ? N5 Cd2 O7 81.96(14) . . ? N7 Cd2 O7 83.60(14) . . ? N6 Cd2 O7 78.75(14) . . ? N8 Cd2 O5 82.47(14) . . ? N5 Cd2 O5 117.67(13) . . ? N7 Cd2 O5 74.77(12) . . ? N6 Cd2 O5 82.14(13) . . ? O7 Cd2 O5 151.49(12) . . ? N8 Cd2 O6 83.33(14) . . ? N5 Cd2 O6 72.61(13) . . ? N7 Cd2 O6 120.71(12) . . ? N6 Cd2 O6 87.73(14) . . ? O7 Cd2 O6 151.97(14) . . ? O5 Cd2 O6 46.09(11) . . ? N9 O1 Cd1 120.5(3) . . ? N10 O5 Cd2 99.8(3) . . ? N10 O6 Cd2 98.8(3) . . ? N11 O7 Cd2 106.3(4) . . ? C5 N1 C1 116.8(4) . . ? C5 N1 Cd1 122.4(3) . . ? C1 N1 Cd1 118.8(3) . . ? C7 N2 C11 117.0(3) . . ? C7 N2 Cd1 120.5(3) . . ? C11 N2 Cd1 120.4(3) . . ? C17 N3 C13 116.6(4) . . ? C17 N3 Cd1 125.0(3) . . ? C13 N3 Cd1 118.4(3) . . ? C19 N4 C23 117.2(4) . . ? C19 N4 Cd1 122.5(3) . . ? C23 N4 Cd1 120.2(3) . . ? C29 N5 C30 116.6(4) . . ? C29 N5 Cd2 119.4(3) . . ? C30 N5 Cd2 121.8(3) . . ? C32 N6 C36 117.2(4) . . ? C32 N6 Cd2 121.4(3) . . ? C36 N6 Cd2 119.4(3) . . ? C39 N7 C43 117.0(4) . . ? C39 N7 Cd2 122.6(3) . . ? C43 N7 Cd2 118.8(3) . . ? C50 N8 C46 116.3(4) . . ? C50 N8 Cd2 122.8(3) . . ? C46 N8 Cd2 119.8(3) . . ? O3 N9 O4 121.2(4) . . ? O3 N9 O1 120.9(4) . . ? O4 N9 O1 117.9(4) . . ? O10 N10 O6 123.5(5) . . ? O10 N10 O5 121.3(4) . . ? O6 N10 O5 115.2(5) . . ? O9 N11 O7 123.4(5) . . ? O9 N11 O8 119.8(5) . . ? O7 N11 O8 116.7(5) . . ? N1 C1 C2 123.4(4) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 119.6(4) . . ? C1 C2 H2 120.2 . . ? C3 C2 H2 120.2 . . ? C4 C3 C2 117.1(4) . . ? C4 C3 C6 123.3(4) . . ? C2 C3 C6 119.5(4) . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? N1 C5 C4 122.5(4) . . ? N1 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? C3 C6 C38 111.4(3) . 1_545 ? C3 C6 H6A 109.3 . . ? C38 C6 H6A 109.3 1_545 . ? C3 C6 H6B 109.3 . . ? C38 C6 H6B 109.3 1_545 . ? H6A C6 H6B 108.0 . . ? N2 C7 C8 123.3(4) . . ? N2 C7 H7 118.4 . . ? C8 C7 H7 118.4 . . ? C7 C8 C9 119.9(4) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 116.8(4) . . ? C10 C9 C12 122.8(4) . . ? C8 C9 C12 120.4(4) . . ? C11 C10 C9 119.9(4) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? N2 C11 C10 123.1(4) . . ? N2 C11 H11 118.4 . . ? C10 C11 H11 118.4 . . ? C45 C12 C9 112.6(4) 1_446 . ? C45 C12 H12A 109.1 1_446 . ? C9 C12 H12A 109.1 . . ? C45 C12 H12B 109.1 1_446 . ? C9 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? N3 C13 C14 123.6(4) . . ? N3 C13 H13 118.2 . . ? C14 C13 H13 118.2 . . ? C13 C14 C15 120.0(4) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 116.1(4) . . ? C16 C15 C18 122.9(4) . . ? C14 C15 C18 121.0(4) . . ? C17 C16 C15 119.9(4) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? N3 C17 C16 123.8(4) . . ? N3 C17 H17 118.1 . . ? C16 C17 H17 118.1 . . ? C15 C18 C52 111.9(4) . 1_456 ? C15 C18 H18A 109.2 . . ? C52 C18 H18A 109.2 1_456 . ? C15 C18 H18B 109.2 . . ? C52 C18 H18B 109.2 1_456 . ? H18A C18 H18B 107.9 . . ? N4 C19 C20 122.5(4) . . ? N4 C19 H19 118.7 . . ? C20 C19 H19 118.7 . . ? C19 C20 C21 120.8(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 116.0(4) . . ? C22 C21 C24 121.0(4) . . ? C20 C21 C24 123.0(4) . . ? C23 C22 C21 120.4(4) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? N4 C23 C22 123.1(4) . . ? N4 C23 H23 118.5 . . ? C22 C23 H23 118.5 . . ? C21 C24 C25 110.8(3) . . ? C21 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C26 C25 C24 110.9(4) . . ? C26 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 108.0 . . ? C27 C26 C25 111.4(4) . . ? C27 C26 H26A 109.4 . . ? C25 C26 H26A 109.4 . . ? C27 C26 H26B 109.4 . . ? C25 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C28 C27 C31 116.5(4) . . ? C28 C27 C26 121.2(4) . . ? C31 C27 C26 122.2(4) . . ? C29 C28 C27 120.4(4) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? N5 C29 C28 122.9(4) . . ? N5 C29 H29 118.6 . . ? C28 C29 H29 118.6 . . ? N5 C30 C31 123.3(4) . . ? N5 C30 H30 118.4 . . ? C31 C30 H30 118.4 . . ? C30 C31 C27 120.2(4) . . ? C30 C31 H31 119.9 . . ? C27 C31 H31 119.9 . . ? N6 C32 C33 123.6(4) . . ? N6 C32 H32 118.2 . . ? C33 C32 H32 118.2 . . ? C32 C33 C34 119.3(4) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 116.7(4) . . ? C35 C34 C37 122.3(4) . . ? C33 C34 C37 121.0(4) . . ? C36 C35 C34 120.2(4) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? N6 C36 C35 122.9(4) . . ? N6 C36 H36 118.6 . . ? C35 C36 H36 118.6 . . ? C34 C37 C38 112.5(3) . . ? C34 C37 H37A 109.1 . . ? C38 C37 H37A 109.1 . . ? C34 C37 H37B 109.1 . . ? C38 C37 H37B 109.1 . . ? H37A C37 H37B 107.8 . . ? C6 C38 C37 114.6(4) 1_565 . ? C6 C38 H38A 108.6 1_565 . ? C37 C38 H38A 108.6 . . ? C6 C38 H38B 108.6 1_565 . ? C37 C38 H38B 108.6 . . ? H38A C38 H38B 107.6 . . ? N7 C39 C40 122.9(4) . . ? N7 C39 H39 118.5 . . ? C40 C39 H39 118.5 . . ? C41 C40 C39 120.2(4) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C42 116.8(4) . . ? C40 C41 C44 122.1(4) . . ? C42 C41 C44 121.0(5) . . ? C43 C42 C41 119.9(4) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? N7 C43 C42 123.1(4) . . ? N7 C43 H43 118.5 . . ? C42 C43 H43 118.5 . . ? C41 C44 C45 112.7(4) . . ? C41 C44 H44A 109.0 . . ? C45 C44 H44A 109.0 . . ? C41 C44 H44B 109.0 . . ? C45 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? C12 C45 C44 115.2(4) 1_664 . ? C12 C45 H45A 108.5 1_664 . ? C44 C45 H45A 108.5 . . ? C12 C45 H45B 108.5 1_664 . ? C44 C45 H45B 108.5 . . ? H45A C45 H45B 107.5 . . ? N8 C46 C47 123.5(4) . . ? N8 C46 H46 118.3 . . ? C47 C46 H46 118.3 . . ? C46 C47 C48 120.3(4) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C49 C48 C47 116.1(4) . . ? C49 C48 C51 122.3(4) . . ? C47 C48 C51 121.5(4) . . ? C50 C49 C48 120.4(4) . . ? C50 C49 H49 119.8 . . ? C48 C49 H49 119.8 . . ? N8 C50 C49 123.4(4) . . ? N8 C50 H50 118.3 . . ? C49 C50 H50 118.3 . . ? C48 C51 C52 111.1(4) . . ? C48 C51 H51A 109.4 . . ? C52 C51 H51A 109.4 . . ? C48 C51 H51B 109.4 . . ? C52 C51 H51B 109.4 . . ? H51A C51 H51B 108.0 . . ? C18 C52 C51 111.6(4) 1_654 . ? C18 C52 H52A 109.3 1_654 . ? C51 C52 H52A 109.3 . . ? C18 C52 H52B 109.3 1_654 . ? C51 C52 H52B 109.3 . . ? H52A C52 H52B 108.0 . . ? Cd1 O2 H2A 131.3 . . ? Cd1 O2 H2B 116.8 . . ? H2A O2 H2B 106.4 . . ? N12 N12 O12 163(2) 2_775 2_775 ? N12 N12 O12 9.8(13) 2_775 . ? O12 N12 O12 173.1(9) 2_775 . ? N12 N12 O11 129.5(16) 2_775 . ? O12 N12 O11 67.0(8) 2_775 . ? O12 N12 O11 119.8(6) . . ? N12 N12 O13 111.6(15) 2_775 . ? O12 N12 O13 51.9(8) 2_775 . ? O12 N12 O13 121.3(6) . . ? O11 N12 O13 118.8(5) . . ? N12 N12 O13 49.8(12) 2_775 2_775 ? O12 N12 O13 146.6(10) 2_775 2_775 ? O12 N12 O13 40.1(4) . 2_775 ? O11 N12 O13 79.7(5) . 2_775 ? O13 N12 O13 161.4(5) . 2_775 ? N12 N12 O11 36.3(12) 2_775 2_775 ? O12 N12 O11 127.3(10) 2_775 2_775 ? O12 N12 O11 45.9(4) . 2_775 ? O11 N12 O11 165.7(5) . 2_775 ? O13 N12 O11 75.4(5) . 2_775 ? O13 N12 O11 86.0(4) 2_775 2_775 ? O12 O11 N12 35.1(4) 2_775 . ? O12 O11 N12 49.4(4) 2_775 2_775 ? N12 O11 N12 14.3(5) . 2_775 ? O12 O11 O13 92.0(4) 2_775 2_775 ? N12 O11 O13 56.8(4) . 2_775 ? N12 O11 O13 42.6(2) 2_775 2_775 ? N12 O12 O13 92.1(9) 2_775 2_775 ? N12 O12 O11 77.9(8) 2_775 2_775 ? O13 O12 O11 170.0(8) 2_775 2_775 ? N12 O12 N12 6.9(9) 2_775 . ? O13 O12 N12 85.3(6) 2_775 . ? O11 O12 N12 84.7(6) 2_775 . ? O12 O13 N12 36.0(5) 2_775 . ? O12 O13 N12 54.5(5) 2_775 2_775 ? N12 O13 N12 18.6(5) . 2_775 ? O12 O13 O11 98.0(6) 2_775 2_775 ? N12 O13 O11 62.0(4) . 2_775 ? N12 O13 O11 43.5(3) 2_775 2_775 ? N13 N13 O14 89(4) 2_675 2_675 ? N13 N13 O16 88(3) 2_675 2_675 ? O14 N13 O16 137(2) 2_675 2_675 ? N13 N13 O15 140(7) 2_675 . ? O14 N13 O15 78.7(11) 2_675 . ? O16 N13 O15 76.5(10) 2_675 . ? N13 N13 O14 67(3) 2_675 . ? O14 N13 O14 155.9(18) 2_675 . ? O16 N13 O14 46.6(7) 2_675 . ? O15 N13 O14 119.6(10) . . ? N13 N13 O16 68(3) 2_675 . ? O14 N13 O16 46.9(7) 2_675 . ? O16 N13 O16 155.9(17) 2_675 . ? O15 N13 O16 122.0(10) . . ? O14 N13 O16 118.4(9) . . ? N13 N13 O15 28(4) 2_675 2_675 ? O14 N13 O15 98.2(11) 2_675 2_675 ? O16 N13 O15 99.3(10) 2_675 2_675 ? O15 N13 O15 169(2) . 2_675 ? O14 N13 O15 60.7(7) . 2_675 ? O16 N13 O15 59.4(7) . 2_675 ? O16 O14 N13 72.3(11) 2_675 2_675 ? O16 O14 N13 61.8(11) 2_675 . ? N13 O14 N13 24.1(18) 2_675 . ? O16 O14 O15 121.9(12) 2_675 2_675 ? N13 O14 O15 53.4(7) 2_675 2_675 ? N13 O14 O15 73.3(7) . 2_675 ? N13 O15 O16 49.4(8) . 2_675 ? N13 O15 O14 47.9(9) . 2_675 ? O16 O15 O14 91.3(7) 2_675 2_675 ? N13 O15 N13 11(2) . 2_675 ? O16 O15 N13 46.3(5) 2_675 2_675 ? O14 O15 N13 46.0(5) 2_675 2_675 ? O14 O16 N13 71.5(10) 2_675 2_675 ? O14 O16 N13 60.8(12) 2_675 . ? N13 O16 N13 24.1(17) 2_675 . ? O14 O16 O15 121.6(12) 2_675 2_675 ? N13 O16 O15 54.1(7) 2_675 2_675 ? N13 O16 O15 74.3(8) . 2_675 ? 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 C34 C37 C38 C6 -58.9(5) . . . 1_565 ? C37 C38 C6 C3 -66.3(5) . . 1_565 1_565 ? C41 C44 C45 C12 -60.8(6) . . . 1_664 ? C44 C45 C12 C10 -36.2(6) . . 1_664 1_664 ? C48 C51 C52 C18 178.0(4) . . . 1_654 ? C51 C52 C18 C15 -176.6(4) . . 1_654 1_654 ? C21 C24 C25 C26 -178.4(4) . . . . ? C24 C25 C26 C27 -175.9(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2A O16 0.86 1.96 2.751(11) 152.4 2_675 O2 H2A O15 0.86 1.78 2.587(9) 156.3 . O2 H2B O11 0.84 1.77 2.604(6) 170.6 . O2 H2B O13 0.84 2.09 2.698(7) 129.4 2_775 _diffrn_measured_fraction_theta_max 0.896 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.896 _refine_diff_density_max 0.516 _refine_diff_density_min -0.630 _refine_diff_density_rms 0.083 data_s92-3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H56.40 Cd2 N6 O15.20 S2' _chemical_formula_weight 1141.42 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' 'S' 'S' 0.1246 0.1234 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.8375(7) _cell_length_b 15.7403(8) _cell_length_c 22.0228(8) _cell_angle_alpha 90.00 _cell_angle_beta 98.8410(10) _cell_angle_gamma 90.00 _cell_volume 4739.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2328 _exptl_absorpt_coefficient_mu 1.057 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8165 _exptl_absorpt_correction_T_max 0.9017 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 41088 _diffrn_reflns_av_R_equivalents 0.1050 _diffrn_reflns_av_sigmaI/netI 0.1059 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 24.00 _reflns_number_total 7372 _reflns_number_gt 4417 _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^)+(0.0000P)^2^+30.0000P] 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 7372 _refine_ls_number_parameters 679 _refine_ls_number_restraints 296 _refine_ls_R_factor_all 0.1288 _refine_ls_R_factor_gt 0.0657 _refine_ls_wR_factor_ref 0.1310 _refine_ls_wR_factor_gt 0.1183 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.119 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.001 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 0.0000 0.0000 0.0000 0.0306(2) Uani 1 2 d S . . Cd2 Cd -0.17374(5) -0.22767(4) 0.18104(3) 0.0461(2) Uani 1 1 d D . . Cd3 Cd 0.0000 0.5000 0.5000 0.0786(4) Uani 1 2 d S . . S1 S -0.18170(16) -0.15450(14) 0.04623(11) 0.0428(6) Uani 1 1 d D . . O1 O -0.2432(4) -0.1323(3) 0.0935(2) 0.0535(17) Uani 1 1 d D A . O2 O -0.1233(3) -0.0806(3) 0.0342(2) 0.0455(16) Uani 1 1 d D A . O3 O -0.1177(4) -0.2252(3) 0.0702(3) 0.084(3) Uani 1 1 d D A . O4 O -0.2452(4) -0.1803(3) -0.0103(2) 0.0506(16) Uani 1 1 d D A . S2 S -0.07157(17) -0.34165(15) 0.31379(11) 0.0487(7) Uani 1 1 d D . . O5 O -0.1337(5) -0.2801(4) 0.2788(3) 0.052(3) Uani 0.705(9) 1 d PD A 1 O6 O 0.0069(5) -0.3742(5) 0.2829(4) 0.063(3) Uani 0.705(9) 1 d PD A 1 O7 O -0.0263(6) -0.3048(5) 0.3737(3) 0.071(3) Uani 0.705(9) 1 d PD A 1 O8 O -0.1320(6) -0.4156(5) 0.3280(4) 0.061(4) Uani 0.705(9) 1 d PD A 1 O5' O -0.0824(10) -0.3172(8) 0.2475(3) 0.036(6) Uiso 0.295(9) 1 d PD A 2 O6' O 0.0226(8) -0.3864(10) 0.3284(6) 0.063(8) Uiso 0.295(9) 1 d PD A 2 O7' O -0.0700(13) -0.2638(7) 0.3503(6) 0.061(8) Uiso 0.295(9) 1 d PD A 2 O8' O -0.1521(10) -0.3968(10) 0.3233(8) 0.052(10) Uiso 0.295(9) 1 d PD A 2 O9 O -0.0918(6) 0.4186(6) 0.5565(5) 0.090(3) Uani 1 1 d G . . H1O H -0.1411 0.3850 0.5487 0.13(6) Uiso 1 1 d G . . H2O H -0.0634 0.4053 0.5916 0.09(5) Uiso 1 1 d G . . O10 O -0.1391(5) 0.5097(6) 0.4297(4) 0.064(2) Uani 1 1 d G . . H3O H -0.1385 0.5342 0.3950 0.12(6) Uiso 1 1 d G . . H4O H -0.1680 0.4632 0.4220 0.09(5) Uiso 1 1 d G . . O11 O -0.0152(8) -0.3049(6) 0.1727(5) 0.074(4) Uani 0.705(9) 1 d PG A . H5O H 0.0143 -0.3304 0.2048 0.089 Uiso 0.705(9) 1 d PGD . . H6O H -0.0124 -0.3377 0.1430 0.089 Uiso 0.705(9) 1 d PGD . . N11 N 0.1018(5) -0.0306(5) 0.0892(3) 0.0398(18) Uani 1 1 d . . . N12 N 0.6894(5) -0.1856(5) 0.2234(4) 0.050(2) Uani 1 1 d . . . N21 N -0.0711(5) 0.1239(4) 0.0382(3) 0.0353(17) Uani 1 1 d . B . N22 N -0.2528(5) 0.6483(5) 0.1417(3) 0.0418(19) Uani 1 1 d . . . N31 N -0.0808(5) -0.1105(5) 0.2185(3) 0.0423(19) Uani 1 1 d . A . N32 N 0.0484(7) 0.3791(6) 0.4527(5) 0.083(3) Uani 1 1 d D . . C101 C 0.0910(6) -0.1032(6) 0.1202(4) 0.045(2) Uani 1 1 d . . . H101 H 0.0336 -0.1361 0.1083 0.04(2) Uiso 1 1 calc R . . C102 C 0.1587(6) -0.1317(7) 0.1677(4) 0.056(3) Uani 1 1 d . . . H102 H 0.1474 -0.1833 0.1879 0.04(2) Uiso 1 1 calc R . . C104 C 0.2523(7) -0.0096(7) 0.1564(4) 0.059(3) Uani 1 1 d . . . H104 H 0.3079 0.0254 0.1686 0.05(3) Uiso 1 1 calc R . . C105 C 0.1810(7) 0.0162(6) 0.1090(4) 0.050(3) Uani 1 1 d . . . H105 H 0.1887 0.0692 0.0896 0.04(2) Uiso 1 1 calc R . . C103 C 0.2431(6) -0.0862(7) 0.1863(4) 0.053(3) Uani 1 1 d D . . C106 C 0.3239(7) -0.1198(6) 0.2347(4) 0.060(3) Uani 1 1 d D . . H10A H 0.2953 -0.1638 0.2587 0.07(3) Uiso 1 1 calc R . . H10B H 0.3728 -0.1484 0.2133 0.10(4) Uiso 1 1 calc R . . C107 C 0.3768(6) -0.0571(7) 0.2790(4) 0.061(3) Uani 1 1 d D . . H10C H 0.3303 -0.0325 0.3041 0.03(2) Uiso 1 1 calc R . . H10D H 0.4018 -0.0103 0.2557 0.12(5) Uiso 1 1 calc R . . C108 C 0.4605(6) -0.0967(6) 0.3207(4) 0.059(3) Uani 1 1 d D . . H10E H 0.4359 -0.1446 0.3431 0.018(19) Uiso 1 1 calc R . . H10F H 0.4891 -0.0541 0.3515 0.05(3) Uiso 1 1 calc R . . C109 C 0.5393(6) -0.1287(6) 0.2860(4) 0.049(3) Uani 1 1 d D . . C110 C 0.5710(7) -0.2120(6) 0.2886(4) 0.056(3) Uani 1 1 d D . . H110 H 0.5410 -0.2521 0.3121 0.03(2) Uiso 1 1 calc R . . C111 C 0.6440(7) -0.2379(6) 0.2583(5) 0.059(3) Uani 1 1 d D . . H111 H 0.6640 -0.2956 0.2618 0.09(4) Uiso 1 1 calc R . . C112 C 0.6574(7) -0.1054(6) 0.2194(5) 0.056(3) Uani 1 1 d D . . H112 H 0.6869 -0.0673 0.1943 0.02(2) Uiso 1 1 calc R . . C113 C 0.5855(7) -0.0747(6) 0.2489(5) 0.060(3) Uani 1 1 d D . . H113 H 0.5665 -0.0168 0.2443 0.05(3) Uiso 1 1 calc R . . C201 C -0.0453(7) 0.2043(6) 0.0284(4) 0.051(3) Uani 1 1 d . . . H201 H 0.0116 0.2138 0.0100 0.09(4) Uiso 1 1 calc R . . C202 C -0.0971(7) 0.2739(7) 0.0435(5) 0.059(3) Uani 1 1 d . B . H202 H -0.0764 0.3295 0.0349 0.06(3) Uiso 1 1 calc R . . C203 C -0.1790(7) 0.2629(7) 0.0713(5) 0.061(3) Uani 1 1 d D . . C204 C -0.2061(7) 0.1805(7) 0.0814(5) 0.061(3) Uani 1 1 d . B . H204 H -0.2622 0.1697 0.1002 0.03(2) Uiso 1 1 calc R . . C205 C -0.1517(7) 0.1136(6) 0.0642(4) 0.044(2) Uani 1 1 d . . . H205 H -0.1725 0.0574 0.0712 0.11(4) Uiso 1 1 calc R B . C206 C -0.2412(9) 0.3331(8) 0.0962(7) 0.054(5) Uani 0.75(2) 1 d PD B 1 H20A H -0.2629 0.3131 0.1346 0.064 Uiso 0.75(2) 1 calc PR B 1 H20B H -0.2005 0.3845 0.1062 0.064 Uiso 0.75(2) 1 calc PR B 1 C207 C -0.3289(7) 0.3555(8) 0.0501(7) 0.041(4) Uani 0.75(2) 1 d PD B 1 H20C H -0.3654 0.3027 0.0373 0.050 Uiso 0.75(2) 1 calc PR B 1 H20D H -0.3062 0.3797 0.0132 0.050 Uiso 0.75(2) 1 calc PR B 1 C208 C -0.3977(6) 0.4177(5) 0.0728(5) 0.057(3) Uani 1 1 d D . . H20E H -0.4279 0.3904 0.1058 0.069 Uiso 0.75(2) 1 calc PR B 1 H20F H -0.4507 0.4314 0.0387 0.069 Uiso 0.75(2) 1 calc PR B 1 H20G H -0.4557 0.4076 0.0931 0.069 Uiso 0.25(2) 1 calc PR B 2 H20H H -0.4207 0.4243 0.0283 0.069 Uiso 0.25(2) 1 calc PR B 2 C209 C -0.3489(6) 0.4997(5) 0.0974(5) 0.042(2) Uani 1 1 d D B . C210 C -0.3362(7) 0.5670(7) 0.0593(5) 0.053(3) Uani 1 1 d . . . H210 H -0.3608 0.5634 0.0166 0.06(3) Uiso 1 1 calc R B . C211 C -0.2882(7) 0.6389(6) 0.0826(4) 0.054(3) Uani 1 1 d . B . H211 H -0.2800 0.6840 0.0552 0.03(2) Uiso 1 1 calc R . . C212 C -0.2656(6) 0.5836(6) 0.1788(4) 0.044(2) Uani 1 1 d . B . H212 H -0.2407 0.5886 0.2213 0.03(2) Uiso 1 1 calc R . . C213 C -0.3136(6) 0.5094(6) 0.1581(4) 0.044(2) Uani 1 1 d . . . H213 H -0.3218 0.4654 0.1863 0.06(3) Uiso 1 1 calc R B . C6A C -0.234(3) 0.3464(17) 0.061(2) 0.058(17) Uiso 0.25(2) 1 d PD B 2 H6A1 H -0.1951 0.3924 0.0832 0.069 Uiso 0.25(2) 1 calc PR B 2 H6A2 H -0.2444 0.3604 0.0166 0.069 Uiso 0.25(2) 1 calc PR B 2 C7A C -0.332(3) 0.342(2) 0.083(3) 0.07(2) Uiso 0.25(2) 1 d PD B 2 H7A1 H -0.3679 0.2925 0.0620 0.084 Uiso 0.25(2) 1 calc PR B 2 H7A2 H -0.3201 0.3291 0.1272 0.084 Uiso 0.25(2) 1 calc PR B 2 C301 C -0.0082(7) -0.1195(7) 0.2655(4) 0.054(3) Uani 1 1 d . . . H301 H 0.0004 -0.1730 0.2856 0.065 Uiso 1 1 calc R A . C302 C 0.0538(8) -0.0551(8) 0.2858(5) 0.071(3) Uani 1 1 d . A . H302 H 0.1040 -0.0650 0.3195 0.086 Uiso 1 1 calc R . . C304 C -0.0298(8) 0.0335(7) 0.2104(4) 0.062(3) Uani 1 1 d . A . H304 H -0.0401 0.0868 0.1901 0.074 Uiso 1 1 calc R . . C305 C -0.0896(7) -0.0335(6) 0.1919(4) 0.048(3) Uani 1 1 d . . . H305 H -0.1405 -0.0253 0.1582 0.057 Uiso 1 1 calc R A . C303 C 0.0462(8) 0.0237(8) 0.2592(5) 0.068(3) Uani 1 1 d D . . C306 C 0.1214(11) 0.0947(11) 0.2771(7) 0.129(6) Uani 1 1 d D A . H30E H 0.1859 0.0790 0.2664 0.155 Uiso 0.75(2) 1 calc PR B 1 H30F H 0.0995 0.1485 0.2560 0.155 Uiso 0.75(2) 1 calc PR B 1 H30G H 0.1795 0.0728 0.3045 0.155 Uiso 0.25(2) 1 calc PR B 2 H30H H 0.1425 0.1202 0.2402 0.155 Uiso 0.25(2) 1 calc PR B 2 C307 C 0.127(2) 0.1038(16) 0.3447(9) 0.218(18) Uiso 0.62(2) 1 d PD A 1 H30A H 0.0593 0.1076 0.3543 0.262 Uiso 0.62(2) 1 calc PR A 1 H30B H 0.1565 0.0515 0.3645 0.262 Uiso 0.62(2) 1 calc PR A 1 C308 C 0.1829(15) 0.1778(12) 0.3729(10) 0.149(12) Uiso 0.62(2) 1 d PD A 1 H30C H 0.2175 0.2028 0.3410 0.179 Uiso 0.62(2) 1 calc PR A 1 H30D H 0.2337 0.1556 0.4056 0.179 Uiso 0.62(2) 1 calc PR A 1 C309 C 0.1324(12) 0.2489(10) 0.4002(6) 0.061(6) Uiso 0.62(2) 1 d PD A 1 C310 C 0.1852(12) 0.3166(14) 0.4279(8) 0.087(8) Uani 0.62(2) 1 d PD A 1 H310 H 0.2537 0.3180 0.4276 0.104 Uiso 0.62(2) 1 calc PR A 1 C311 C 0.1446(9) 0.3799(13) 0.4548(9) 0.072(7) Uani 0.62(2) 1 d PD A 1 H311 H 0.1833 0.4243 0.4751 0.087 Uiso 0.62(2) 1 calc PR A 1 C312 C -0.0059(11) 0.3190(11) 0.4223(11) 0.092(11) Uani 0.62(2) 1 d PD A 1 H312 H -0.0749 0.3260 0.4163 0.110 Uiso 0.62(2) 1 calc PR A 1 C313 C 0.0304(12) 0.2485(11) 0.3994(8) 0.079(7) Uani 0.62(2) 1 d PD A 1 H313 H -0.0097 0.2020 0.3838 0.095 Uiso 0.62(2) 1 calc PR A 1 C7' C 0.068(2) 0.1572(16) 0.3094(12) 0.21(3) Uiso 0.38(2) 1 d PD A 2 H7'1 H -0.0031 0.1480 0.3018 0.251 Uiso 0.38(2) 1 calc PR A 2 H7'2 H 0.0835 0.2164 0.2990 0.251 Uiso 0.38(2) 1 calc PR A 2 C8' C 0.113(2) 0.1340(13) 0.3740(12) 0.103(14) Uiso 0.38(2) 1 d PD A 2 H8'1 H 0.1837 0.1221 0.3771 0.124 Uiso 0.38(2) 1 calc PR A 2 H8'2 H 0.0798 0.0843 0.3891 0.124 Uiso 0.38(2) 1 calc PR A 2 C9' C 0.0941(16) 0.2148(12) 0.4086(9) 0.050(8) Uiso 0.38(2) 1 d PD A 2 C10' C 0.1639(16) 0.2768(14) 0.4233(15) 0.057(11) Uiso 0.38(2) 1 d PD A 2 H10' H 0.2298 0.2656 0.4185 0.068 Uiso 0.38(2) 1 calc PR A 2 C11' C 0.1401(10) 0.3541(15) 0.4448(18) 0.076(15) Uiso 0.38(2) 1 d PD A 2 H11' H 0.1917 0.3938 0.4551 0.091 Uiso 0.38(2) 1 calc PR A 2 C12' C -0.0197(12) 0.3169(14) 0.4388(18) 0.069(15) Uiso 0.38(2) 1 d PD A 2 H12' H -0.0837 0.3268 0.4478 0.082 Uiso 0.38(2) 1 calc PR A 2 C13' C -0.0014(16) 0.2411(16) 0.4127(16) 0.078(14) Uiso 0.38(2) 1 d PD A 2 H13' H -0.0547 0.2054 0.3969 0.093 Uiso 0.38(2) 1 calc PR A 2 O13 O 0.3172(9) 0.2035(9) 0.2110(9) 0.172(6) Uani 1 1 d G C 2 H7O H 0.3538 0.1608 0.2231 0.207 Uiso 1 1 d G C 2 H8O H 0.3335 0.2195 0.1777 0.207 Uiso 1 1 d G C 2 O14 O 0.3915(8) 0.3010(6) 0.0688(5) 0.135(4) Uani 1 1 d G D 2 H9O H 0.4758 0.2508 0.0954 0.162 Uiso 1 1 d G D 2 H0O H 0.3270 0.3029 0.0879 0.162 Uiso 1 1 d G D 2 O15 O 0.2474(8) 0.4059(7) 0.0944(5) 0.076(3) Uani 0.67 1 d P E 2 O16 O -0.1322(8) -0.5166(7) -0.0191(5) 0.082(3) Uani 0.67 1 d P F 2 O17 O -0.0354(7) -0.3951(6) 0.0584(5) 0.069(3) Uani 0.67 1 d P G 2 O18 O 0.1781(9) 0.2439(7) 0.1253(6) 0.061(4) Uani 0.50 1 d P H 2 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 0.0281(5) 0.0246(5) 0.0383(5) 0.0000(4) 0.0023(4) 0.0018(4) Cd2 0.0481(4) 0.0405(4) 0.0463(4) 0.0091(3) -0.0038(3) -0.0155(4) Cd3 0.0304(6) 0.0681(8) 0.1294(11) 0.0499(8) -0.0134(6) -0.0076(6) S1 0.0330(13) 0.0341(14) 0.0629(17) 0.0104(12) 0.0123(12) -0.0018(11) O1 0.043(4) 0.062(5) 0.056(4) -0.002(3) 0.008(3) -0.016(3) O2 0.032(3) 0.034(4) 0.071(4) 0.017(3) 0.010(3) -0.003(3) O3 0.046(4) 0.048(5) 0.158(7) 0.053(5) 0.014(4) 0.008(4) O4 0.059(4) 0.039(4) 0.057(4) -0.006(3) 0.016(3) -0.003(3) S2 0.0510(16) 0.0385(15) 0.0575(17) -0.0058(13) 0.0113(13) 0.0028(13) O5 0.055(6) 0.040(6) 0.057(6) 0.010(5) -0.002(5) 0.004(5) O6 0.056(7) 0.039(6) 0.103(9) 0.003(6) 0.038(6) 0.001(5) O7 0.075(8) 0.054(7) 0.076(7) -0.008(6) -0.018(6) 0.007(6) O8 0.063(7) 0.047(7) 0.081(9) -0.014(6) 0.034(6) -0.010(6) O9 0.049(5) 0.091(7) 0.120(8) 0.063(6) -0.016(5) -0.025(5) O10 0.033(4) 0.063(6) 0.092(6) 0.019(5) -0.007(4) 0.000(4) O11 0.084(8) 0.059(7) 0.069(7) 0.016(6) -0.022(6) -0.030(6) N11 0.027(4) 0.052(5) 0.039(4) 0.001(4) 0.001(3) 0.005(4) N12 0.042(5) 0.033(5) 0.073(6) 0.012(4) 0.009(4) -0.005(4) N21 0.031(4) 0.027(4) 0.046(4) -0.008(3) 0.001(3) 0.002(3) N22 0.045(5) 0.039(5) 0.041(5) -0.006(4) 0.003(4) -0.009(4) N31 0.044(5) 0.047(5) 0.034(4) 0.003(4) 0.001(4) -0.005(4) N32 0.037(6) 0.081(8) 0.126(9) 0.048(7) 0.000(6) 0.008(5) C101 0.031(6) 0.056(7) 0.048(6) 0.009(5) 0.013(5) -0.001(5) C102 0.035(6) 0.075(8) 0.057(7) 0.028(6) 0.001(5) -0.005(5) C104 0.048(6) 0.067(8) 0.055(7) 0.005(6) -0.010(5) -0.010(6) C105 0.055(7) 0.053(7) 0.039(6) 0.007(5) -0.004(5) -0.007(5) C103 0.047(6) 0.061(7) 0.047(6) 0.013(5) -0.005(5) -0.004(5) C106 0.059(7) 0.060(7) 0.057(7) 0.017(6) -0.004(6) -0.004(6) C107 0.050(7) 0.077(8) 0.055(7) -0.002(6) 0.006(6) 0.015(6) C108 0.063(7) 0.058(7) 0.050(6) 0.003(6) -0.007(6) 0.007(6) C109 0.033(6) 0.053(7) 0.056(6) 0.001(5) -0.005(5) 0.002(5) C110 0.058(7) 0.035(6) 0.074(7) 0.007(5) 0.011(6) -0.005(5) C111 0.054(7) 0.036(7) 0.089(8) 0.009(6) 0.016(6) -0.002(5) C112 0.039(6) 0.048(7) 0.080(8) 0.016(6) 0.002(6) -0.013(5) C113 0.051(7) 0.037(7) 0.086(8) 0.012(6) -0.008(6) 0.004(5) C201 0.050(6) 0.041(7) 0.065(7) -0.002(5) 0.015(5) 0.003(5) C202 0.056(7) 0.029(6) 0.089(8) -0.013(6) 0.008(6) 0.003(5) C203 0.032(6) 0.047(7) 0.098(8) -0.030(6) -0.009(6) 0.009(5) C204 0.039(6) 0.051(8) 0.093(8) -0.030(6) 0.013(6) -0.001(5) C205 0.040(6) 0.040(6) 0.053(6) -0.016(5) 0.005(5) 0.000(5) C206 0.046(9) 0.039(9) 0.074(12) -0.022(8) 0.007(8) 0.007(7) C207 0.027(8) 0.037(8) 0.058(11) -0.020(7) 0.001(6) 0.003(6) C208 0.036(6) 0.041(6) 0.090(8) -0.020(6) -0.004(5) 0.002(5) C209 0.030(5) 0.029(5) 0.066(7) -0.015(5) 0.003(5) 0.010(4) C210 0.054(7) 0.056(7) 0.044(7) -0.012(6) -0.003(5) 0.003(6) C211 0.074(8) 0.044(7) 0.039(6) 0.006(5) -0.004(5) -0.007(6) C212 0.052(6) 0.043(6) 0.037(6) -0.002(5) 0.010(5) -0.007(5) C213 0.044(6) 0.033(6) 0.054(6) -0.002(5) 0.006(5) -0.009(5) C301 0.043(6) 0.065(7) 0.053(7) 0.010(6) 0.004(5) -0.005(6) C302 0.052(7) 0.090(10) 0.067(8) 0.000(7) -0.007(6) -0.012(7) C304 0.077(8) 0.056(7) 0.049(7) 0.002(5) -0.002(6) -0.034(6) C305 0.051(6) 0.054(7) 0.034(5) 0.010(5) -0.004(4) -0.012(5) C303 0.070(8) 0.079(9) 0.053(7) -0.023(6) 0.006(6) -0.044(7) C306 0.116(12) 0.151(15) 0.119(12) -0.034(11) 0.013(10) -0.071(11) C310 0.064(15) 0.16(3) 0.036(12) 0.016(14) 0.008(10) -0.027(18) C311 0.041(13) 0.13(2) 0.047(13) 0.045(13) 0.016(9) 0.001(12) C312 0.028(12) 0.10(2) 0.15(3) 0.079(18) 0.031(14) 0.003(12) C313 0.061(14) 0.13(2) 0.048(12) 0.047(12) 0.006(11) 0.028(13) O13 0.089(8) 0.123(10) 0.313(18) -0.121(10) 0.054(10) -0.009(7) O14 0.167(10) 0.061(6) 0.148(9) -0.007(6) -0.070(7) 0.009(7) O15 0.083(8) 0.077(8) 0.072(7) -0.009(6) 0.027(6) 0.008(7) O16 0.077(8) 0.061(8) 0.115(9) 0.009(7) 0.034(7) 0.006(6) O17 0.068(7) 0.058(7) 0.085(8) 0.006(6) 0.016(6) 0.017(6) O18 0.060(9) 0.032(8) 0.103(11) -0.022(7) 0.044(8) -0.010(6) _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 N11 2.286(7) 3 ? Cd1 N11 2.286(7) . ? Cd1 O2 2.341(4) 3 ? Cd1 O2 2.341(4) . ? Cd1 N21 2.395(6) 3 ? Cd1 N21 2.395(6) . ? Cd2 O5' 2.271(8) . ? Cd2 O5 2.292(5) . ? Cd2 N31 2.325(7) . ? Cd2 N12 2.333(8) 1_455 ? Cd2 N22 2.337(7) 1_545 ? Cd2 O1 2.515(5) . ? Cd2 O11 2.539(12) . ? Cd2 O3 2.673(7) . ? Cd3 O10 2.282(7) 3_566 ? Cd3 O10 2.282(7) . ? Cd3 O9 2.301(7) 3_566 ? Cd3 O9 2.301(7) . ? Cd3 N32 2.317(11) 3_566 ? Cd3 N32 2.317(11) . ? S1 O2 1.464(4) . ? S1 O4 1.466(4) . ? S1 O3 1.469(4) . ? S1 O1 1.484(4) . ? S2 O5 1.438(5) . ? S2 O8' 1.453(6) . ? S2 O6 1.460(5) . ? S2 O7' 1.463(6) . ? S2 O6' 1.472(6) . ? S2 O7 1.488(5) . ? S2 O8 1.494(5) . ? S2 O5' 1.496(6) . ? O9 H1O 0.8582 . ? O9 H2O 0.8370 . ? O10 H3O 0.8576 . ? O10 H4O 0.8386 . ? O11 H5O 0.8595 . ? O11 H6O 0.8387 . ? N11 C105 1.337(11) . ? N11 C101 1.350(11) . ? N12 C112 1.336(11) . ? N12 C111 1.345(11) . ? N12 Cd2 2.333(8) 1_655 ? N21 C205 1.339(10) . ? N21 C201 1.342(11) . ? N22 C211 1.327(11) . ? N22 C212 1.334(10) . ? N22 Cd2 2.337(7) 1_565 ? N31 C301 1.335(11) . ? N31 C305 1.343(11) . ? N32 C312 1.323(11) . ? N32 C311 1.324(10) . ? N32 C12' 1.361(11) . ? N32 C11' 1.365(11) . ? C101 C102 1.368(12) . ? C101 H101 0.9500 . ? C102 C103 1.379(12) . ? C102 H102 0.9500 . ? C104 C105 1.383(12) . ? C104 C103 1.389(13) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C103 C106 1.517(8) . ? C106 C107 1.497(7) . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C107 C108 1.499(8) . ? C107 H10C 0.9900 . ? C107 H10D 0.9900 . ? C108 C109 1.511(8) . ? C108 H10E 0.9900 . ? C108 H10F 0.9900 . ? C109 C110 1.382(11) . ? C109 C113 1.399(11) . ? C110 C111 1.356(12) . ? C110 H110 0.9500 . ? C111 H111 0.9500 . ? C112 C113 1.357(11) . ? C112 H112 0.9500 . ? C113 H113 0.9500 . ? C201 C202 1.378(12) . ? C201 H201 0.9500 . ? C202 C203 1.378(13) . ? C202 H202 0.9500 . ? C203 C204 1.378(14) . ? C203 C6A 1.521(10) . ? C203 C206 1.552(15) . ? C204 C205 1.381(12) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? C206 C207 1.501(9) . ? C206 H20A 0.9900 . ? C206 H20B 0.9900 . ? C207 C208 1.503(8) . ? C207 H20C 0.9900 . ? C207 H20D 0.9900 . ? C208 C7A 1.500(10) . ? C208 C209 1.518(8) . ? C208 H20E 0.9900 . ? C208 H20F 0.9900 . ? C208 H20G 0.9900 . ? C208 H20H 0.9900 . ? C209 C213 1.358(12) . ? C209 C210 1.379(12) . ? C210 C211 1.372(12) . ? C210 H210 0.9500 . ? C211 H211 0.9500 . ? C212 C213 1.385(12) . ? C212 H212 0.9500 . ? C213 H213 0.9500 . ? C6A C7A 1.500(10) . ? C6A H6A1 0.9900 . ? C6A H6A2 0.9900 . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C301 C302 1.358(14) . ? C301 H301 0.9500 . ? C302 C303 1.368(15) . ? C302 H302 0.9500 . ? C304 C305 1.365(12) . ? C304 C303 1.392(14) . ? C304 H304 0.9500 . ? C305 H305 0.9500 . ? C303 C306 1.537(15) . ? C306 C7' 1.472(11) . ? C306 C307 1.486(11) . ? C306 H30E 0.9900 . ? C306 H30F 0.9900 . ? C306 H30G 0.9900 . ? C306 H30H 0.9900 . ? C307 C308 1.482(10) . ? C307 H30A 0.9900 . ? C307 H30B 0.9900 . ? C308 C309 1.494(11) . ? C308 H30C 0.9900 . ? C308 H30D 0.9900 . ? C309 C310 1.379(14) . ? C309 C313 1.408(14) . ? C310 C311 1.328(15) . ? C310 H310 0.9500 . ? C311 H311 0.9500 . ? C312 C313 1.349(14) . ? C312 H312 0.9500 . ? C313 H313 0.9500 . ? C7' C8' 1.505(9) . ? C7' H7'1 0.9900 . ? C7' H7'2 0.9900 . ? C8' C9' 1.524(9) . ? C8' H8'1 0.9900 . ? C8' H8'2 0.9900 . ? C9' C10' 1.377(14) . ? C9' C13' 1.402(13) . ? C10' C11' 1.364(14) . ? C10' H10' 0.9500 . ? C11' H11' 0.9500 . ? C12' C13' 1.364(14) . ? C12' H12' 0.9500 . ? C13' H13' 0.9500 . ? O13 H7O 0.8596 . ? O13 H8O 0.8386 . ? O14 H9O 1.4560 . ? O14 H0O 1.0431 . ? 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 N11 Cd1 N11 180.0(2) 3 . ? N11 Cd1 O2 89.6(2) 3 3 ? N11 Cd1 O2 90.4(2) . 3 ? N11 Cd1 O2 90.4(2) 3 . ? N11 Cd1 O2 89.6(2) . . ? O2 Cd1 O2 180.0(3) 3 . ? N11 Cd1 N21 95.8(2) 3 3 ? N11 Cd1 N21 84.2(2) . 3 ? O2 Cd1 N21 88.2(2) 3 3 ? O2 Cd1 N21 91.8(2) . 3 ? N11 Cd1 N21 84.2(2) 3 . ? N11 Cd1 N21 95.8(2) . . ? O2 Cd1 N21 91.8(2) 3 . ? O2 Cd1 N21 88.2(2) . . ? N21 Cd1 N21 180.0(4) 3 . ? O5' Cd2 O5 30.8(3) . . ? O5' Cd2 N31 92.4(4) . . ? O5 Cd2 N31 85.0(3) . . ? O5' Cd2 N12 108.9(3) . 1_455 ? O5 Cd2 N12 79.7(2) . 1_455 ? N31 Cd2 N12 94.1(3) . 1_455 ? O5' Cd2 N22 84.4(4) . 1_545 ? O5 Cd2 N22 94.5(3) . 1_545 ? N31 Cd2 N22 174.4(3) . 1_545 ? N12 Cd2 N22 91.3(3) 1_455 1_545 ? O5' Cd2 O1 166.8(3) . . ? O5 Cd2 O1 160.6(2) . . ? N31 Cd2 O1 85.6(2) . . ? N12 Cd2 O1 84.2(2) 1_455 . ? N22 Cd2 O1 96.5(2) 1_545 . ? O5' Cd2 O11 49.3(4) . . ? O5 Cd2 O11 79.0(3) . . ? N31 Cd2 O11 88.2(3) . . ? N12 Cd2 O11 158.2(3) 1_455 . ? N22 Cd2 O11 86.2(3) 1_545 . ? O1 Cd2 O11 117.6(2) . . ? O5' Cd2 O3 112.7(3) . . ? O5 Cd2 O3 143.19(18) . . ? N31 Cd2 O3 95.2(2) . . ? N12 Cd2 O3 136.8(2) 1_455 . ? N22 Cd2 O3 81.9(2) 1_545 . ? O1 Cd2 O3 54.67(14) . . ? O11 Cd2 O3 64.3(2) . . ? O10 Cd3 O10 180.0 3_566 . ? O10 Cd3 O9 85.8(3) 3_566 3_566 ? O10 Cd3 O9 94.2(3) . 3_566 ? O10 Cd3 O9 94.2(3) 3_566 . ? O10 Cd3 O9 85.8(3) . . ? O9 Cd3 O9 180.0(4) 3_566 . ? O10 Cd3 N32 91.2(3) 3_566 3_566 ? O10 Cd3 N32 88.8(3) . 3_566 ? O9 Cd3 N32 90.5(4) 3_566 3_566 ? O9 Cd3 N32 89.5(4) . 3_566 ? O10 Cd3 N32 88.8(3) 3_566 . ? O10 Cd3 N32 91.2(3) . . ? O9 Cd3 N32 89.5(4) 3_566 . ? O9 Cd3 N32 90.5(4) . . ? N32 Cd3 N32 180.000(2) 3_566 . ? O2 S1 O4 110.0(3) . . ? O2 S1 O3 110.3(3) . . ? O4 S1 O3 110.2(3) . . ? O2 S1 O1 109.4(3) . . ? O4 S1 O1 109.0(3) . . ? O3 S1 O1 107.8(3) . . ? S1 O1 Cd2 101.8(3) . . ? S1 O2 Cd1 159.8(3) . . ? S1 O3 Cd2 95.5(3) . . ? O5 S2 O8' 94.1(8) . . ? O5 S2 O6 114.4(4) . . ? O8' S2 O6 120.0(9) . . ? O5 S2 O7' 71.8(7) . . ? O8' S2 O7' 111.5(5) . . ? O6 S2 O7' 126.9(8) . . ? O5 S2 O6' 151.1(7) . . ? O8' S2 O6' 110.8(5) . . ? O6 S2 O6' 40.3(5) . . ? O7' S2 O6' 110.0(5) . . ? O5 S2 O7 110.4(4) . . ? O8' S2 O7 109.4(9) . . ? O6 S2 O7 107.9(4) . . ? O7' S2 O7 38.6(6) . . ? O6' S2 O7 75.8(6) . . ? O5 S2 O8 109.2(4) . . ? O8' S2 O8 15.8(9) . . ? O6 S2 O8 107.8(4) . . ? O7' S2 O8 119.8(8) . . ? O6' S2 O8 95.0(9) . . ? O7 S2 O8 106.9(4) . . ? O5 S2 O5' 48.8(5) . . ? O8' S2 O5' 109.3(5) . . ? O6 S2 O5' 66.7(5) . . ? O7' S2 O5' 108.2(5) . . ? O6' S2 O5' 106.8(5) . . ? O7 S2 O5' 136.9(7) . . ? O8 S2 O5' 115.5(8) . . ? S2 O5 Cd2 141.7(4) . . ? S2 O5' Cd2 138.7(7) . . ? Cd3 O9 H1O 136.1 . . ? Cd3 O9 H2O 114.7 . . ? H1O O9 H2O 106.2 . . ? Cd3 O10 H3O 120.8 . . ? Cd3 O10 H4O 113.9 . . ? H3O O10 H4O 106.4 . . ? Cd2 O11 H5O 118.1 . . ? Cd2 O11 H6O 119.6 . . ? H5O O11 H6O 106.4 . . ? C105 N11 C101 116.8(8) . . ? C105 N11 Cd1 122.0(6) . . ? C101 N11 Cd1 120.7(6) . . ? C112 N12 C111 115.9(8) . . ? C112 N12 Cd2 121.6(6) . 1_655 ? C111 N12 Cd2 122.2(7) . 1_655 ? C205 N21 C201 116.3(8) . . ? C205 N21 Cd1 117.7(6) . . ? C201 N21 Cd1 125.3(6) . . ? C211 N22 C212 116.8(8) . . ? C211 N22 Cd2 122.5(6) . 1_565 ? C212 N22 Cd2 120.7(6) . 1_565 ? C301 N31 C305 116.1(8) . . ? C301 N31 Cd2 120.1(6) . . ? C305 N31 Cd2 123.5(6) . . ? C312 N32 C311 120.9(14) . . ? C312 N32 C12' 19(2) . . ? C311 N32 C12' 132.1(15) . . ? C312 N32 C11' 101.3(14) . . ? C311 N32 C11' 19.7(10) . . ? C12' N32 C11' 112.8(13) . . ? C312 N32 Cd3 129.3(9) . . ? C311 N32 Cd3 109.6(11) . . ? C12' N32 Cd3 117.0(10) . . ? C11' N32 Cd3 129.3(11) . . ? N11 C101 C102 123.2(9) . . ? N11 C101 H101 118.4 . . ? C102 C101 H101 118.4 . . ? C101 C102 C103 120.4(9) . . ? C101 C102 H102 119.8 . . ? C103 C102 H102 119.8 . . ? C105 C104 C103 120.4(9) . . ? C105 C104 H104 119.8 . . ? C103 C104 H104 119.8 . . ? N11 C105 C104 122.6(9) . . ? N11 C105 H105 118.7 . . ? C104 C105 H105 118.7 . . ? C102 C103 C104 116.5(8) . . ? C102 C103 C106 121.8(9) . . ? C104 C103 C106 121.7(9) . . ? C107 C106 C103 117.5(8) . . ? C107 C106 H10A 107.9 . . ? C103 C106 H10A 107.9 . . ? C107 C106 H10B 107.9 . . ? C103 C106 H10B 107.9 . . ? H10A C106 H10B 107.2 . . ? C106 C107 C108 112.4(8) . . ? C106 C107 H10C 109.1 . . ? C108 C107 H10C 109.1 . . ? C106 C107 H10D 109.1 . . ? C108 C107 H10D 109.1 . . ? H10C C107 H10D 107.9 . . ? C107 C108 C109 112.2(7) . . ? C107 C108 H10E 109.2 . . ? C109 C108 H10E 109.2 . . ? C107 C108 H10F 109.2 . . ? C109 C108 H10F 109.2 . . ? H10E C108 H10F 107.9 . . ? C110 C109 C113 115.4(8) . . ? C110 C109 C108 123.0(8) . . ? C113 C109 C108 121.5(9) . . ? C111 C110 C109 121.3(9) . . ? C111 C110 H110 119.3 . . ? C109 C110 H110 119.3 . . ? N12 C111 C110 123.1(9) . . ? N12 C111 H111 118.5 . . ? C110 C111 H111 118.5 . . ? N12 C112 C113 124.3(9) . . ? N12 C112 H112 117.8 . . ? C113 C112 H112 117.8 . . ? C112 C113 C109 119.9(9) . . ? C112 C113 H113 120.1 . . ? C109 C113 H113 120.1 . . ? N21 C201 C202 123.3(9) . . ? N21 C201 H201 118.4 . . ? C202 C201 H201 118.4 . . ? C203 C202 C201 120.1(10) . . ? C203 C202 H202 119.9 . . ? C201 C202 H202 119.9 . . ? C204 C203 C202 116.9(9) . . ? C204 C203 C6A 133.9(17) . . ? C202 C203 C6A 104.8(16) . . ? C204 C203 C206 115.7(11) . . ? C202 C203 C206 127.3(11) . . ? C6A C203 C206 31.1(16) . . ? C203 C204 C205 120.1(10) . . ? C203 C204 H204 120.0 . . ? C205 C204 H204 120.0 . . ? N21 C205 C204 123.3(10) . . ? N21 C205 H205 118.3 . . ? C204 C205 H205 118.3 . . ? C207 C206 C203 111.2(10) . . ? C207 C206 H20A 109.4 . . ? C203 C206 H20A 109.4 . . ? C207 C206 H20B 109.4 . . ? C203 C206 H20B 109.4 . . ? H20A C206 H20B 108.0 . . ? C206 C207 C208 114.5(10) . . ? C206 C207 H20C 108.6 . . ? C208 C207 H20C 108.6 . . ? C206 C207 H20D 108.6 . . ? C208 C207 H20D 108.6 . . ? H20C C207 H20D 107.6 . . ? C7A C208 C207 29.2(18) . . ? C7A C208 C209 114(2) . . ? C207 C208 C209 113.8(8) . . ? C7A C208 H20E 82.1 . . ? C207 C208 H20E 108.8 . . ? C209 C208 H20E 108.8 . . ? C7A C208 H20F 130.2 . . ? C207 C208 H20F 108.8 . . ? C209 C208 H20F 108.8 . . ? H20E C208 H20F 107.7 . . ? C7A C208 H20G 108.8 . . ? C207 C208 H20G 130.1 . . ? C209 C208 H20G 108.8 . . ? H20E C208 H20G 30.2 . . ? H20F C208 H20G 79.6 . . ? C7A C208 H20H 108.8 . . ? C207 C208 H20H 82.1 . . ? C209 C208 H20H 108.8 . . ? H20E C208 H20H 131.6 . . ? H20F C208 H20H 30.2 . . ? H20G C208 H20H 107.7 . . ? C213 C209 C210 116.9(8) . . ? C213 C209 C208 121.3(9) . . ? C210 C209 C208 121.8(9) . . ? C211 C210 C209 120.3(9) . . ? C211 C210 H210 119.8 . . ? C209 C210 H210 119.8 . . ? N22 C211 C210 123.0(9) . . ? N22 C211 H211 118.5 . . ? C210 C211 H211 118.5 . . ? N22 C212 C213 123.0(8) . . ? N22 C212 H212 118.5 . . ? C213 C212 H212 118.5 . . ? C209 C213 C212 120.0(9) . . ? C209 C213 H213 120.0 . . ? C212 C213 H213 120.0 . . ? C7A C6A C203 111.5(16) . . ? C7A C6A H6A1 109.3 . . ? C203 C6A H6A1 109.3 . . ? C7A C6A H6A2 109.3 . . ? C203 C6A H6A2 109.3 . . ? H6A1 C6A H6A2 108.0 . . ? C208 C7A C6A 118.0(19) . . ? C208 C7A H7A1 107.8 . . ? C6A C7A H7A1 107.8 . . ? C208 C7A H7A2 107.8 . . ? C6A C7A H7A2 107.8 . . ? H7A1 C7A H7A2 107.2 . . ? N31 C301 C302 122.6(10) . . ? N31 C301 H301 118.7 . . ? C302 C301 H301 118.7 . . ? C301 C302 C303 122.2(10) . . ? C301 C302 H302 118.9 . . ? C303 C302 H302 118.9 . . ? C305 C304 C303 119.7(10) . . ? C305 C304 H304 120.1 . . ? C303 C304 H304 120.1 . . ? N31 C305 C304 123.9(9) . . ? N31 C305 H305 118.1 . . ? C304 C305 H305 118.1 . . ? C302 C303 C304 115.5(9) . . ? C302 C303 C306 123.0(12) . . ? C304 C303 C306 121.2(12) . . ? C7' C306 C307 53(2) . . ? C7' C306 C303 104.1(14) . . ? C307 C306 C303 104.8(13) . . ? C7' C306 H30E 144.7 . . ? C307 C306 H30E 110.8 . . ? C303 C306 H30E 110.8 . . ? C7' C306 H30F 61.2 . . ? C307 C306 H30F 110.8 . . ? C303 C306 H30F 110.8 . . ? H30E C306 H30F 108.9 . . ? C7' C306 H30G 110.9 . . ? C307 C306 H30G 60.9 . . ? C303 C306 H30G 110.9 . . ? H30E C306 H30G 51.6 . . ? H30F C306 H30G 138.1 . . ? C7' C306 H30H 110.9 . . ? C307 C306 H30H 143.9 . . ? C303 C306 H30H 110.9 . . ? H30E C306 H30H 60.9 . . ? H30F C306 H30H 51.3 . . ? H30G C306 H30H 109.0 . . ? C308 C307 C306 115.9(19) . . ? C308 C307 H30A 108.3 . . ? C306 C307 H30A 108.3 . . ? C308 C307 H30B 108.3 . . ? C306 C307 H30B 108.3 . . ? H30A C307 H30B 107.4 . . ? C307 C308 C309 120.7(16) . . ? C307 C308 H30C 107.2 . . ? C309 C308 H30C 107.2 . . ? C307 C308 H30D 107.2 . . ? C309 C308 H30D 107.2 . . ? H30C C308 H30D 106.8 . . ? C310 C309 C313 118.1(11) . . ? C310 C309 C308 120.5(13) . . ? C313 C309 C308 121.4(13) . . ? C311 C310 C309 123.0(14) . . ? C311 C310 H310 118.5 . . ? C309 C310 H310 118.5 . . ? N32 C311 C310 118.0(15) . . ? N32 C311 H311 121.0 . . ? C310 C311 H311 121.0 . . ? N32 C312 C313 124.2(14) . . ? N32 C312 H312 117.9 . . ? C313 C312 H312 117.9 . . ? C312 C313 C309 114.9(14) . . ? C312 C313 H313 122.5 . . ? C309 C313 H313 122.5 . . ? C306 C7' C8' 97.7(19) . . ? C306 C7' H7'1 112.2 . . ? C8' C7' H7'1 112.2 . . ? C306 C7' H7'2 112.2 . . ? C8' C7' H7'2 112.2 . . ? H7'1 C7' H7'2 109.8 . . ? C7' C8' C9' 101.2(10) . . ? C7' C8' H8'1 111.5 . . ? C9' C8' H8'1 111.5 . . ? C7' C8' H8'2 111.5 . . ? C9' C8' H8'2 111.5 . . ? H8'1 C8' H8'2 109.4 . . ? C10' C9' C13' 114.2(11) . . ? C10' C9' C8' 122.8(14) . . ? C13' C9' C8' 120.9(13) . . ? C11' C10' C9' 121.1(15) . . ? C11' C10' H10' 119.5 . . ? C9' C10' H10' 119.5 . . ? C10' C11' N32 125.5(15) . . ? C10' C11' H11' 117.2 . . ? N32 C11' H11' 117.2 . . ? N32 C12' C13' 123.9(15) . . ? N32 C12' H12' 118.1 . . ? C13' C12' H12' 118.1 . . ? C12' C13' C9' 121.5(15) . . ? C12' C13' H13' 119.2 . . ? C9' C13' H13' 119.2 . . ? H7O O13 H8O 106.4 . . ? H9O O14 H0O 122.4 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H1O O4 0.86 1.96 2.799(10) 165.9 2_455 O9 H2O O6' 0.84 1.79 2.617(15) 168.9 3_556 O9 H2O O7 0.84 2.08 2.733(11) 134.2 3_556 O10 H3O O8 0.86 1.69 2.544(12) 177.3 1_565 O10 H3O O8' 0.86 1.90 2.749(18) 169.7 1_565 O10 H4O O1 0.84 1.94 2.766(10) 169.1 2_455 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.278 _refine_diff_density_min -1.162 _refine_diff_density_rms 0.122 data_s92-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H20 Cd N6 O6' _chemical_formula_weight 576.84 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.3876(2) _cell_length_b 16.7331(4) _cell_length_c 9.6100(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.7609(5) _cell_angle_gamma 90.00 _cell_volume 1118.01(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.60 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.714 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580 _exptl_absorpt_coefficient_mu 1.030 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5769 _exptl_absorpt_correction_T_max 0.5769 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 9599 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 26.25 _reflns_number_total 2250 _reflns_number_gt 2068 _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 w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.5742P] 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 SHELXL _refine_ls_extinction_coef 0.0166(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2250 _refine_ls_number_parameters 201 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0201 _refine_ls_wR_factor_ref 0.0518 _refine_ls_wR_factor_gt 0.0508 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.0000 0.5000 0.5000 0.01459(9) Uani 1 d S . . N1 N 0.14786(19) 0.62275(8) 0.49782(15) 0.0181(3) Uani 1 d . . . N2 N 0.76836(19) 0.95643(8) 0.77568(15) 0.0174(3) Uani 1 d . . . N3 N 0.1981(2) 0.40910(9) 0.28895(16) 0.0211(3) Uani 1 d . . . O1 O 0.23246(18) 0.43557(8) 0.42072(14) 0.0285(3) Uani 1 d . . . O2 O 0.0902(2) 0.44635(9) 0.18239(16) 0.0373(3) Uani 1 d . . . O3 O 0.2755(2) 0.34649(9) 0.27283(16) 0.0454(4) Uani 1 d . . . C1 C 0.0587(3) 0.69135(12) 0.5074(2) 0.0237(4) Uani 1 d . . . H1 H -0.053(3) 0.6863(12) 0.533(2) 0.021(5) Uiso 1 d . . . C2 C 0.1189(3) 0.76481(11) 0.4754(2) 0.0230(4) Uani 1 d . . . H2 H 0.052(3) 0.8091(14) 0.478(2) 0.032(6) Uiso 1 d . . . C3 C 0.2787(2) 0.76985(10) 0.43059(17) 0.0182(3) Uani 1 d . . . C4 C 0.3727(3) 0.69967(11) 0.4233(2) 0.0231(4) Uani 1 d . . . H4 H 0.484(3) 0.7003(13) 0.394(2) 0.033(6) Uiso 1 d . . . C5 C 0.3043(2) 0.62807(11) 0.4572(2) 0.0216(4) Uani 1 d . . . H5 H 0.367(3) 0.5803(13) 0.450(2) 0.026(5) Uiso 1 d . . . C6 C 0.3473(3) 0.84956(11) 0.39355(19) 0.0212(4) Uani 1 d . . . H6A H 0.243(3) 0.8845(14) 0.358(2) 0.029(6) Uiso 1 d . . . H6B H 0.407(3) 0.8429(12) 0.317(2) 0.023(5) Uiso 1 d . . . C7 C 0.4935(2) 0.88692(10) 0.52846(18) 0.0167(3) Uani 1 d . . . C8 C 0.6889(2) 0.87501(11) 0.5588(2) 0.0210(4) Uani 1 d . . . H8 H 0.732(3) 0.8436(14) 0.499(2) 0.035(6) Uiso 1 d . . . C9 C 0.8195(3) 0.91060(11) 0.68079(19) 0.0212(4) Uani 1 d . . . H9 H 0.951(3) 0.9032(12) 0.700(2) 0.021(5) Uiso 1 d . . . C10 C 0.5789(2) 0.96778(11) 0.74593(19) 0.0191(3) Uani 1 d . . . H10 H 0.546(4) 1.0041(10) 0.811(3) 0.022(6) Uiso 1 d . . . C11 C 0.4391(2) 0.93490(10) 0.62537(19) 0.0195(4) Uani 1 d . . . H11 H 0.314(3) 0.9465(12) 0.611(2) 0.026(5) Uiso 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 0.01354(12) 0.01319(12) 0.01639(12) 0.00124(5) 0.00421(8) -0.00079(6) N1 0.0161(7) 0.0185(7) 0.0190(7) 0.0005(6) 0.0052(5) -0.0023(6) N2 0.0175(7) 0.0170(7) 0.0180(7) 0.0003(6) 0.0063(6) -0.0019(6) N3 0.0192(7) 0.0234(8) 0.0239(8) -0.0022(6) 0.0114(6) -0.0024(6) O1 0.0253(7) 0.0356(8) 0.0276(7) -0.0135(6) 0.0129(6) -0.0031(6) O2 0.0356(8) 0.0381(8) 0.0358(8) 0.0089(7) 0.0088(6) 0.0111(7) O3 0.0606(10) 0.0421(9) 0.0287(8) -0.0072(7) 0.0088(7) 0.0267(8) C1 0.0191(8) 0.0239(10) 0.0305(10) -0.0001(8) 0.0117(7) -0.0007(8) C2 0.0214(9) 0.0178(9) 0.0316(10) -0.0005(7) 0.0111(8) 0.0002(7) C3 0.0162(8) 0.0208(9) 0.0137(8) 0.0000(6) -0.0003(6) -0.0046(7) C4 0.0179(8) 0.0248(9) 0.0285(9) 0.0012(7) 0.0104(7) -0.0018(7) C5 0.0185(8) 0.0194(9) 0.0271(9) 0.0010(7) 0.0079(7) 0.0012(7) C6 0.0201(9) 0.0212(9) 0.0191(8) 0.0036(7) 0.0024(7) -0.0047(7) C7 0.0177(8) 0.0134(8) 0.0175(8) 0.0056(6) 0.0039(7) -0.0027(6) C8 0.0190(8) 0.0231(9) 0.0215(9) -0.0048(7) 0.0078(7) -0.0016(7) C9 0.0159(8) 0.0267(9) 0.0217(9) -0.0027(7) 0.0071(7) 0.0005(7) C10 0.0198(8) 0.0176(9) 0.0219(8) 0.0009(7) 0.0096(7) 0.0018(7) C11 0.0145(8) 0.0210(9) 0.0233(8) 0.0030(7) 0.0070(7) 0.0002(7) _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 N1 2.3297(14) . ? Cd1 N1 2.3297(14) 3_566 ? Cd1 O1 2.3616(12) 3_566 ? Cd1 O1 2.3616(12) . ? Cd1 N2 2.3691(14) 4_475 ? Cd1 N2 2.3691(14) 2_646 ? N1 C5 1.342(2) . ? N1 C1 1.342(2) . ? N2 C9 1.340(2) . ? N2 C10 1.344(2) . ? N2 Cd1 2.3691(14) 2_656 ? N3 O3 1.228(2) . ? N3 O2 1.233(2) . ? N3 O1 1.2833(19) . ? C1 C2 1.377(3) . ? C1 H1 0.94(2) . ? C2 C3 1.390(2) . ? C2 H2 0.90(2) . ? C3 C4 1.378(3) . ? C3 C6 1.511(2) . ? C4 C5 1.381(2) . ? C4 H4 0.96(2) . ? C5 H5 0.94(2) . ? C6 C7 1.514(2) . ? C6 H6A 0.93(2) . ? C6 H6B 0.98(2) . ? C7 C8 1.387(2) . ? C7 C11 1.388(2) . ? C8 C9 1.377(3) . ? C8 H8 0.91(2) . ? C9 H9 0.94(2) . ? C10 C11 1.379(2) . ? C10 H10 0.96(2) . ? C11 H11 0.91(2) . ? 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 Cd1 N1 180.0 . 3_566 ? N1 Cd1 O1 89.70(5) . 3_566 ? N1 Cd1 O1 90.30(5) 3_566 3_566 ? N1 Cd1 O1 90.30(5) . . ? N1 Cd1 O1 89.70(5) 3_566 . ? O1 Cd1 O1 180.0 3_566 . ? N1 Cd1 N2 85.25(5) . 4_475 ? N1 Cd1 N2 94.75(5) 3_566 4_475 ? O1 Cd1 N2 76.86(5) 3_566 4_475 ? O1 Cd1 N2 103.14(5) . 4_475 ? N1 Cd1 N2 94.75(5) . 2_646 ? N1 Cd1 N2 85.25(5) 3_566 2_646 ? O1 Cd1 N2 103.14(5) 3_566 2_646 ? O1 Cd1 N2 76.86(5) . 2_646 ? N2 Cd1 N2 180.0 4_475 2_646 ? C5 N1 C1 116.99(15) . . ? C5 N1 Cd1 120.91(11) . . ? C1 N1 Cd1 120.74(11) . . ? C9 N2 C10 116.67(15) . . ? C9 N2 Cd1 120.82(11) . 2_656 ? C10 N2 Cd1 122.01(11) . 2_656 ? O3 N3 O2 121.62(15) . . ? O3 N3 O1 118.27(15) . . ? O2 N3 O1 120.11(15) . . ? N3 O1 Cd1 123.59(10) . . ? N1 C1 C2 123.06(16) . . ? N1 C1 H1 115.8(12) . . ? C2 C1 H1 121.1(12) . . ? C1 C2 C3 119.72(17) . . ? C1 C2 H2 120.6(15) . . ? C3 C2 H2 119.6(15) . . ? C4 C3 C2 117.37(16) . . ? C4 C3 C6 121.69(15) . . ? C2 C3 C6 120.94(16) . . ? C3 C4 C5 119.76(16) . . ? C3 C4 H4 120.3(13) . . ? C5 C4 H4 119.9(13) . . ? N1 C5 C4 123.09(16) . . ? N1 C5 H5 117.4(13) . . ? C4 C5 H5 119.5(13) . . ? C3 C6 C7 111.20(14) . . ? C3 C6 H6A 109.7(13) . . ? C7 C6 H6A 108.2(14) . . ? C3 C6 H6B 110.3(12) . . ? C7 C6 H6B 108.5(12) . . ? H6A C6 H6B 108.8(18) . . ? C8 C7 C11 117.33(16) . . ? C8 C7 C6 120.72(16) . . ? C11 C7 C6 121.95(15) . . ? C9 C8 C7 119.76(16) . . ? C9 C8 H8 119.3(14) . . ? C7 C8 H8 120.9(14) . . ? N2 C9 C8 123.35(16) . . ? N2 C9 H9 117.3(12) . . ? C8 C9 H9 119.4(12) . . ? N2 C10 C11 123.53(16) . . ? N2 C10 H10 115.4(15) . . ? C11 C10 H10 120.9(15) . . ? C10 C11 C7 119.34(15) . . ? C10 C11 H11 118.4(13) . . ? C7 C11 H11 122.2(13) . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 26.25 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.310 _refine_diff_density_min -0.542 _refine_diff_density_rms 0.062 data_s92-5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H56 Cd2 N10 O13' _chemical_formula_weight 1169.80 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 Monoclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.4766(4) _cell_length_b 16.6590(3) _cell_length_c 20.4339(4) _cell_angle_alpha 90.2979(12) _cell_angle_beta 108.1236(10) _cell_angle_gamma 106.5466(10) _cell_volume 5082.61(18) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2384 _exptl_absorpt_coefficient_mu 0.907 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9309 _exptl_absorpt_correction_T_max 0.9309 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 52439 _diffrn_reflns_av_R_equivalents 0.0774 _diffrn_reflns_av_sigmaI/netI 0.0866 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 24.00 _reflns_number_total 15615 _reflns_number_gt 9993 _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 w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] 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 15615 _refine_ls_number_parameters 1488 _refine_ls_number_restraints 1246 _refine_ls_R_factor_all 0.0995 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1409 _refine_ls_wR_factor_gt 0.1260 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.006 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.73329(3) 2.19023(3) 0.07923(3) 0.04408(16) Uani 1 d . . . Cd2 Cd 0.74452(4) 0.68888(3) 0.04810(3) 0.05153(17) Uani 1 d . . . Cd3 Cd 0.74662(3) 1.44058(3) 0.57431(2) 0.03292(14) Uani 1 d . . . Cd4 Cd 0.73069(3) -0.06453(3) 0.54337(3) 0.03757(15) Uani 1 d . . . O1 O 0.5879(3) -0.0352(3) 0.4887(2) 0.0439(12) Uani 1 d . . . O2 O 0.4898(3) -0.1059(3) 0.3928(2) 0.0548(13) Uani 1 d . . . O3 O 0.6227(3) -0.1208(3) 0.4297(2) 0.0464(12) Uani 1 d . . . O4 O 0.8637(3) -0.1000(3) 0.6146(3) 0.0599(14) Uani 1 d . . . O5 O 0.9083(4) -0.1976(4) 0.5795(3) 0.094(2) Uani 1 d . . . O6 O 0.8054(4) -0.1533(3) 0.5081(3) 0.0696(16) Uani 1 d . . . O7 O 0.8835(4) 0.7918(4) 0.1301(3) 0.0837(19) Uani 1 d . . . O8 O 0.9521(4) 0.9064(4) 0.0953(4) 0.118(3) Uani 1 d . . . O9 O 0.8403(4) 0.8120(4) 0.0233(3) 0.0863(19) Uani 1 d . . . O10 O 0.6428(4) 0.6935(3) -0.0665(3) 0.0620(15) Uani 1 d . . . O11 O 0.5050(4) 0.6109(3) -0.1073(3) 0.0621(15) Uani 1 d . . . O12 O 0.5946(3) 0.5896(3) -0.0109(2) 0.0460(12) Uani 1 d . . . O13 O 0.5995(3) 1.4641(3) 0.5581(2) 0.0421(11) Uani 1 d . . . O14 O 0.5046(3) 1.3923(3) 0.6058(3) 0.0561(14) Uani 1 d . . . O15 O 0.6403(3) 1.3807(3) 0.6350(2) 0.0474(12) Uani 1 d . . . O16 O 0.8899(3) 1.4217(3) 0.5717(3) 0.0576(14) Uani 1 d . . . O17 O 0.9561(4) 1.3442(4) 0.6396(3) 0.0779(18) Uani 1 d . . . O18 O 0.8319(4) 1.3609(3) 0.6458(3) 0.0595(14) Uani 1 d . . . O19 O 0.8725(4) 2.3025(4) 0.0806(4) 0.086(2) Uani 1 d . . . O20 O 0.9147(4) 2.4211(4) 0.1434(4) 0.110(3) Uani 1 d . . . O21 O 0.8066(5) 2.3159(4) 0.1538(3) 0.090(2) Uani 1 d . . . O22 O 0.5865(3) 2.0858(3) 0.0554(2) 0.0467(12) Uani 1 d . . . O23 O 0.4874(4) 2.0989(3) 0.1014(3) 0.0629(15) Uani 1 d . . . O24 O 0.6223(3) 2.1872(3) 0.1354(2) 0.0504(13) Uani 1 d . . . O25 O 0.5021(6) 1.2517(5) 0.2059(3) 0.119(3) Uani 1 d D . . H1O H 0.533(6) 1.224(5) 0.191(4) 0.15(3) Uiso 1 d D . . H2O H 0.482(6) 1.282(6) 0.174(4) 0.15(3) Uiso 1 d D . . O26 O 0.5221(18) 0.7488(6) 0.3007(7) 0.133(10) Uani 0.64(2) d PDU A 1 H3O H 0.581(2) 0.761(5) 0.324(4) 0.010 Uiso 0.64(2) d PD A 1 H4O H 0.495(3) 0.709(3) 0.320(3) 0.010 Uiso 0.64(2) d PD A 1 O26' O 0.429(3) 0.7489(11) 0.2857(9) 0.104(10) Uani 0.36(2) d PU A 2 N1 N 0.5660(4) -0.0873(3) 0.4366(3) 0.0421(14) Uani 1 d . . . N2 N 0.8611(4) -0.1512(4) 0.5674(4) 0.0575(19) Uani 1 d . . . N3 N 0.8934(5) 0.8370(5) 0.0835(5) 0.076(2) Uani 1 d . . . N4 N 0.5795(5) 0.6306(4) -0.0624(3) 0.0498(16) Uani 1 d . . . N5 N 0.5796(4) 1.4120(3) 0.5996(3) 0.0424(14) Uani 1 d . . . N6 N 0.8942(4) 1.3751(4) 0.6195(3) 0.0548(17) Uani 1 d . . . N7 N 0.8663(6) 2.3480(5) 0.1268(5) 0.085(3) Uani 1 d . . . N8 N 0.5636(5) 2.1233(4) 0.0976(3) 0.0471(15) Uani 1 d . . . N11 N 0.6556(3) -0.1809(2) 0.5830(2) 0.0319(12) Uani 1 d D . . C101 C 0.6167(4) -0.2571(3) 0.5458(3) 0.0359(16) Uani 1 d D . . H101 H 0.6196 -0.2623 0.5003 0.043 Uiso 1 calc R . . C102 C 0.5734(4) -0.3274(3) 0.5701(3) 0.0368(16) Uani 1 d D . . H102 H 0.5466 -0.3793 0.5414 0.044 Uiso 1 calc R . . C103 C 0.5688(4) -0.3226(3) 0.6364(3) 0.0343(15) Uani 1 d D . . C104 C 0.6086(4) -0.2459(3) 0.6749(3) 0.0335(15) Uani 1 d D . . H104 H 0.6067 -0.2397 0.7206 0.040 Uiso 1 calc R . . C105 C 0.6514(4) -0.1777(3) 0.6476(3) 0.0345(16) Uani 1 d D . . H105 H 0.6795 -0.1255 0.6759 0.041 Uiso 1 calc R . . C106 C 0.5206(4) -0.3972(3) 0.6654(3) 0.0369(16) Uani 1 d D . . H10A H 0.4890 -0.4443 0.6281 0.044 Uiso 1 calc R . . H10B H 0.4748 -0.3823 0.6806 0.044 Uiso 1 calc R . . C107 C 0.5827(4) -0.4270(3) 0.7266(3) 0.0388(16) Uani 1 d D . . H10C H 0.6241 -0.4484 0.7104 0.047 Uiso 1 calc R . . H10D H 0.6189 -0.3788 0.7621 0.047 Uiso 1 calc R . . C108 C 0.5296(4) -0.4955(3) 0.7582(3) 0.0371(16) Uani 1 d D . . H10E H 0.4916 -0.5422 0.7216 0.045 Uiso 1 calc R . . H10F H 0.4892 -0.4730 0.7748 0.045 Uiso 1 calc R . . C109 C 0.5862(4) -0.5308(3) 0.8181(3) 0.0392(16) Uani 1 d D . . H10G H 0.6268 -0.4843 0.8541 0.047 Uiso 1 calc R . . H10H H 0.6234 -0.5577 0.8013 0.047 Uiso 1 calc R . . C110 C 0.5262(4) -0.5956(3) 0.8495(3) 0.0418(17) Uani 1 d D . . H11A H 0.4949 -0.5665 0.8712 0.050 Uiso 1 calc R . . H11B H 0.4801 -0.6372 0.8119 0.050 Uiso 1 calc R . . C111 C 0.5758(4) -0.6415(3) 0.9025(2) 0.0378(16) Uani 1 d D . . C112 C 0.6194(4) -0.6950(3) 0.8857(3) 0.0377(16) Uani 1 d D . . H112 H 0.6196 -0.7019 0.8395 0.045 Uiso 1 calc R . . C113 C 0.6621(4) -0.7378(3) 0.9354(3) 0.0377(16) Uani 1 d D . . H113 H 0.6923 -0.7728 0.9225 0.045 Uiso 1 calc R . . C114 C 0.6230(4) -0.6804(3) 1.0184(3) 0.0383(16) Uani 1 d D . . H114 H 0.6249 -0.6742 1.0651 0.046 Uiso 1 calc R . . C115 C 0.5788(4) -0.6349(3) 0.9716(3) 0.0411(17) Uani 1 d D . . H115 H 0.5505 -0.5992 0.9863 0.049 Uiso 1 calc R . . N12 N 0.6633(3) -0.7328(3) 1.0014(2) 0.0340(13) Uani 1 d D . . N21 N 0.8052(3) 0.0501(3) 0.5016(3) 0.0442(14) Uani 1 d D . . C201 C 0.8887(5) 0.0602(4) 0.4994(6) 0.055(3) Uani 0.697(7) d PD B 1 H201 H 0.9106 0.0129 0.5051 0.066 Uiso 0.697(7) calc PR B 1 C202 C 0.9436(5) 0.1350(4) 0.4893(6) 0.059(4) Uani 0.697(7) d PD B 1 H202 H 1.0004 0.1376 0.4858 0.071 Uiso 0.697(7) calc PR B 1 C203 C 0.9157(5) 0.2066(4) 0.4844(5) 0.043(3) Uani 0.697(7) d PD B 1 C204 C 0.8323(4) 0.1967(3) 0.4875(4) 0.0475(19) Uani 1 d D . . H204 H 0.8095 0.2435 0.4824 0.057 Uiso 1 calc R C 1 C205 C 0.7805(7) 0.1207(4) 0.4979(9) 0.049(5) Uani 0.697(7) d PD B 1 H205 H 0.7242 0.1177 0.5027 0.059 Uiso 0.697(7) calc PR B 1 C206 C 0.9764(5) 0.2916(4) 0.4804(4) 0.053(3) Uani 0.697(7) d PD B 1 H20A H 1.0390 0.2896 0.4971 0.064 Uiso 0.697(7) calc PR B 1 H20B H 0.9712 0.3332 0.5124 0.064 Uiso 0.697(7) calc PR B 1 C207 C 0.9587(6) 0.3225(6) 0.4094(4) 0.056(3) Uani 0.697(7) d PD B 1 H20C H 1.0089 0.3732 0.4112 0.067 Uiso 0.697(7) calc PR B 1 H20D H 0.9586 0.2786 0.3765 0.067 Uiso 0.697(7) calc PR B 1 C208 C 0.8721(7) 0.3441(8) 0.3815(5) 0.064(5) Uani 0.697(7) d PD B 1 H20E H 0.8609 0.3703 0.4201 0.077 Uiso 0.697(7) calc PR B 1 H20F H 0.8224 0.2915 0.3625 0.077 Uiso 0.697(7) calc PR B 1 C209 C 0.8723(6) 0.4042(6) 0.3248(5) 0.055(3) Uani 0.697(7) d PD B 1 H20G H 0.9174 0.4592 0.3452 0.066 Uiso 0.697(7) calc PR B 1 H20H H 0.8904 0.3811 0.2887 0.066 Uiso 0.697(7) calc PR B 1 C210 C 0.7821(5) 0.4180(6) 0.2913(5) 0.061(3) Uani 0.697(7) d PD B 1 H21A H 0.7386 0.3633 0.2681 0.073 Uiso 0.697(7) calc PR B 1 H21B H 0.7620 0.4357 0.3284 0.073 Uiso 0.697(7) calc PR B 1 C211 C 0.7778(5) 0.4810(5) 0.2395(5) 0.049(3) Uani 0.697(7) d PD B 1 C212 C 0.8470(5) 0.5503(5) 0.2377(4) 0.048(3) Uani 0.697(7) d PD B 1 H212 H 0.9048 0.5585 0.2705 0.058 Uiso 0.697(7) calc PR B 1 C213 C 0.8353(4) 0.6077(5) 0.1903(4) 0.042(3) Uani 0.697(7) d PD B 1 H213 H 0.8858 0.6545 0.1931 0.050 Uiso 0.697(7) calc PR B 1 C214 C 0.6881(4) 0.5355(4) 0.1407(4) 0.025(2) Uani 0.697(7) d PD B 1 H214 H 0.6309 0.5295 0.1077 0.030 Uiso 0.697(7) calc PR B 1 C215 C 0.6952(5) 0.4753(5) 0.1865(4) 0.043(3) Uani 0.697(7) d PDU B 1 H215 H 0.6439 0.4289 0.1828 0.052 Uiso 0.697(7) calc PR B 1 N22 N 0.7572(3) 0.6026(3) 0.1397(3) 0.0544(17) Uani 1 d D . . C1B C 0.8539(9) 0.0468(11) 0.4599(7) 0.071(11) Uiso 0.303(7) d PD B 2 H1B H 0.8604 -0.0061 0.4493 0.085 Uiso 0.303(7) calc PR B 2 C2B C 0.8944(12) 0.1148(11) 0.4319(9) 0.062(8) Uiso 0.303(7) d PD B 2 H2B H 0.9285 0.1082 0.4035 0.074 Uiso 0.303(7) calc PR B 2 C3B C 0.8858(12) 0.1930(10) 0.4446(10) 0.031(6) Uiso 0.303(7) d PD B 2 C5B C 0.7969(13) 0.1261(5) 0.5154(11) 0.058(16) Uiso 0.303(7) d PD B 2 C6B C 0.9337(13) 0.2618(14) 0.4176(11) 0.055(7) Uiso 0.303(7) d PD B 2 H6B1 H 0.9482 0.2386 0.3794 0.065 Uiso 0.303(7) calc PR B 2 H6B2 H 0.9913 0.2894 0.4544 0.065 Uiso 0.303(7) calc PR B 2 C7B C 0.8904(16) 0.3303(12) 0.3902(10) 0.025(7) Uiso 0.303(7) d PD B 2 H7B1 H 0.8669 0.3483 0.4250 0.030 Uiso 0.303(7) calc PR B 2 H7B2 H 0.9367 0.3798 0.3840 0.030 Uiso 0.303(7) calc PR B 2 C8B C 0.8154(11) 0.3014(8) 0.3225(9) 0.045(6) Uiso 0.303(7) d PD B 2 H8B1 H 0.7656 0.2574 0.3306 0.054 Uiso 0.303(7) calc PR B 2 H8B2 H 0.8368 0.2753 0.2902 0.054 Uiso 0.303(7) calc PR B 2 C9B C 0.7791(9) 0.3711(9) 0.2880(9) 0.033(6) Uiso 0.303(7) d PD B 2 H9B1 H 0.7315 0.3469 0.2434 0.040 Uiso 0.303(7) calc PR B 2 H9B2 H 0.7519 0.3936 0.3180 0.040 Uiso 0.303(7) calc PR B 2 C10B C 0.8511(10) 0.4423(8) 0.2750(8) 0.028(5) Uiso 0.303(7) d PD B 2 H10I H 0.8900 0.4746 0.3202 0.034 Uiso 0.303(7) calc PR B 2 H10J H 0.8886 0.4175 0.2567 0.034 Uiso 0.303(7) calc PR B 2 C11B C 0.8213(10) 0.5024(7) 0.2270(7) 0.033(7) Uiso 0.303(7) d PD B 2 C12B C 0.8783(10) 0.5759(9) 0.2151(9) 0.026(6) Uiso 0.303(7) d PD B 2 H12B H 0.9399 0.5931 0.2422 0.031 Uiso 0.303(7) calc PR B 2 C13B C 0.8470(4) 0.6238(12) 0.1650(12) 0.057(10) Uiso 0.303(7) d PD B 2 H13B H 0.8853 0.6679 0.1495 0.069 Uiso 0.303(7) calc PR B 2 C14B C 0.7122(11) 0.5226(9) 0.143(2) 0.12(2) Uiso 0.303(7) d PD B 2 H14B H 0.6631 0.4946 0.1036 0.147 Uiso 0.303(7) calc PR B 2 C15B C 0.731(2) 0.478(2) 0.1991(16) 0.063(10) Uiso 0.303(7) d PD B 2 H15B H 0.6895 0.4379 0.2150 0.075 Uiso 0.303(7) calc PR B 2 N31 N 0.7533(3) 0.0241(3) 0.6408(2) 0.0413(14) Uani 1 d D . . C301 C 0.6991(4) 0.0688(3) 0.6454(3) 0.0417(17) Uani 1 d D . . H301 H 0.6442 0.0597 0.6087 0.050 Uiso 1 calc R . . C302 C 0.7182(4) 0.1274(4) 0.7001(3) 0.053(2) Uani 1 d D . . H302 H 0.6776 0.1581 0.6999 0.063 Uiso 1 calc R . . C303 C 0.7964(4) 0.1415(4) 0.7553(3) 0.061(2) Uani 1 d D . . C304 C 0.8517(4) 0.0948(4) 0.7518(3) 0.063(2) Uani 1 d D . . H304 H 0.9055 0.1009 0.7889 0.076 Uiso 1 calc R . . C305 C 0.8293(4) 0.0393(4) 0.6947(3) 0.058(2) Uani 1 d D . . H305 H 0.8702 0.0096 0.6932 0.069 Uiso 1 calc R . . C306 C 0.8273(5) 0.2118(5) 0.8125(4) 0.061(3) Uani 0.745(9) d PD D 1 H30A H 0.8397 0.1878 0.8575 0.073 Uiso 0.745(9) calc PR D 1 H30B H 0.7779 0.2364 0.8079 0.073 Uiso 0.745(9) calc PR D 1 C307 C 0.9108(6) 0.2822(5) 0.8132(5) 0.072(4) Uani 0.745(9) d PD D 1 H30C H 0.9508 0.2569 0.7986 0.086 Uiso 0.745(9) calc PR D 1 H30D H 0.8925 0.3204 0.7786 0.086 Uiso 0.745(9) calc PR D 1 C308 C 0.9629(5) 0.3334(5) 0.8820(5) 0.085(4) Uani 0.745(9) d PD D 1 H30E H 1.0152 0.3769 0.8768 0.102 Uiso 0.745(9) calc PR D 1 H30F H 0.9861 0.2960 0.9155 0.102 Uiso 0.745(9) calc PR D 1 C309 C 0.9113(7) 0.3763(5) 0.9118(5) 0.093(5) Uani 0.745(9) d PD D 1 H30G H 0.8546(11) 0.3347(8) 0.9091(14) 0.112 Uiso 0.745(9) d PD D 1 H30H H 0.9467(16) 0.3956(13) 0.9606(6) 0.112 Uiso 0.745(9) d PD D 1 C310 C 0.8896(6) 0.4517(5) 0.8781(5) 0.106(6) Uani 0.744(7) d PD D 1 H31A H 0.8424(13) 0.4304(11) 0.8332(7) 0.127 Uiso 0.744(7) d PD D 1 H31B H 0.9439(12) 0.4867(7) 0.8699(12) 0.127 Uiso 0.744(7) d PD D 1 C311 C 0.8592(4) 0.5034(4) 0.9195(4) 0.098(6) Uani 0.744(7) d PD D 1 C312 C 0.8295(9) 0.4773(5) 0.9743(6) 0.104(8) Uani 0.744(7) d PD D 1 H312 H 0.8284 0.4226 0.9877 0.125 Uiso 0.744(7) calc PR D 1 C313 C 0.8013(9) 0.5280(5) 1.0101(6) 0.072(4) Uani 0.744(7) d PD D 1 H313 H 0.7803 0.5062 1.0467 0.087 Uiso 0.744(7) calc PR D 1 C314 C 0.8148(7) 0.6275(5) 0.9352(4) 0.078(4) Uani 0.744(7) d PD D 1 H314 H 0.8016 0.6764 0.9172 0.094 Uiso 0.744(7) calc PR D 1 C315 C 0.8462(8) 0.5813(6) 0.8977(5) 0.088(4) Uani 0.744(7) d PD D 1 H315 H 0.8590 0.6014 0.8575 0.106 Uiso 0.744(7) calc PR D 1 N32 N 0.8020(4) 0.6071(4) 0.9959(3) 0.068(2) Uani 1 d D . . C6C C 0.791(2) 0.1685(12) 0.8238(10) 0.085(13) Uiso 0.255(9) d PD D 2 H6C1 H 0.7918 0.1241 0.8559 0.102 Uiso 0.255(9) calc PR D 2 H6C2 H 0.7377 0.1880 0.8186 0.102 Uiso 0.255(9) calc PR D 2 C7C C 0.8787(16) 0.2411(14) 0.8449(16) 0.057(10) Uiso 0.255(9) d PD D 2 H7C1 H 0.8982 0.2583 0.8952 0.069 Uiso 0.255(9) calc PR D 2 H7C2 H 0.9259 0.2222 0.8351 0.069 Uiso 0.255(9) calc PR D 2 C8C C 0.8658(17) 0.3154(9) 0.8050(11) 0.096(14) Uiso 0.255(9) d PD D 2 H8C1 H 0.8266 0.2942 0.7569 0.115 Uiso 0.255(9) calc PR D 2 H8C2 H 0.9246 0.3502 0.8031 0.115 Uiso 0.255(9) calc PR D 2 C9C C 0.8248(13) 0.3711(11) 0.8361(14) 0.108(15) Uiso 0.255(9) d PD D 2 H9C1 H 0.7789 0.3856 0.7979 0.130 Uiso 0.255(9) calc PR D 2 H9C2 H 0.7939 0.3378 0.8661 0.130 Uiso 0.255(9) calc PR D 2 C10C C 0.9559(11) 0.4478(9) 0.9643(9) 0.040(7) Uiso 0.256(7) d PD D 3 H10K H 1.0056 0.4845 0.9507 0.049 Uiso 0.256(7) calc PR D 3 H10L H 0.9837 0.4259 1.0078 0.049 Uiso 0.256(7) calc PR D 3 C11C C 0.9067(9) 0.5036(6) 0.9816(8) 0.041(7) Uiso 0.256(7) d PD D 3 C12C C 0.8199(10) 0.4706(6) 0.9844(11) 0.031(9) Uiso 0.256(7) d PD D 3 H12C H 0.7943 0.4114 0.9814 0.037 Uiso 0.256(7) calc PR D 3 C13C C 0.7713(8) 0.5225(4) 0.9914(9) 0.061(15) Uiso 0.256(7) d PD D 3 H13C H 0.7126 0.4974 0.9931 0.073 Uiso 0.256(7) calc PR D 3 C14C C 0.8862(6) 0.6393(5) 0.9934(8) 0.048(8) Uiso 0.256(7) d PD D 3 H14C H 0.9102 0.6988 0.9968 0.058 Uiso 0.256(7) calc PR D 3 C15C C 0.9399(8) 0.5913(7) 0.9862(9) 0.032(6) Uiso 0.256(7) d PD D 3 H15C H 0.9983 0.6177 0.9844 0.038 Uiso 0.256(7) calc PR D 3 N41 N 0.6724(3) 0.7694(3) 0.0851(3) 0.0432(14) Uani 1 d D . . C401 C 0.6635(4) 0.7617(3) 0.1478(3) 0.0380(16) Uani 1 d D . . H401 H 0.6902 0.7249 0.1760 0.046 Uiso 1 calc R . . C402 C 0.6181(4) 0.8037(3) 0.1740(3) 0.0432(17) Uani 1 d D . . H402 H 0.6134 0.7951 0.2188 0.052 Uiso 1 calc R . . C403 C 0.5791(4) 0.8588(3) 0.1346(3) 0.0364(16) Uani 1 d D . . C404 C 0.5897(4) 0.8693(4) 0.0711(3) 0.0467(18) Uani 1 d D . . H404 H 0.5657 0.9077 0.0431 0.056 Uiso 1 calc R . . C405 C 0.6353(4) 0.8238(4) 0.0477(3) 0.0493(19) Uani 1 d D . . H405 H 0.6407 0.8313 0.0030 0.059 Uiso 1 calc R . . C406 C 0.5281(4) 0.9050(3) 0.1617(3) 0.0439(18) Uani 1 d D . . H40A H 0.4812 0.8636 0.1750 0.053 Uiso 1 calc R . . H40B H 0.4978 0.9341 0.1240 0.053 Uiso 1 calc R . . C407 C 0.5866(4) 0.9699(3) 0.2240(3) 0.0439(18) Uani 1 d D . . H40C H 0.6235 0.9430 0.2595 0.053 Uiso 1 calc R . . H40D H 0.6277 1.0164 0.2092 0.053 Uiso 1 calc R . . C408 C 0.5307(4) 1.0055(3) 0.2555(3) 0.0397(16) Uani 1 d D . . H40E H 0.4920 0.9591 0.2723 0.048 Uiso 1 calc R . . H40F H 0.4912 1.0290 0.2190 0.048 Uiso 1 calc R . . C409 C 0.5859(4) 1.0740(3) 0.3155(3) 0.0383(16) Uani 1 d D . . H40G H 0.6265 1.0514 0.3519 0.046 Uiso 1 calc R . . H40H H 0.6233 1.1217 0.2988 0.046 Uiso 1 calc R . . C410 C 0.5260(4) 1.1054(3) 0.3460(3) 0.0376(16) Uani 1 d D . . H41A H 0.4808 1.1211 0.3080 0.045 Uiso 1 calc R . . H41B H 0.4937 1.0587 0.3669 0.045 Uiso 1 calc R . . C411 C 0.5748(4) 1.1792(3) 0.3997(3) 0.0329(15) Uani 1 d D . . C412 C 0.5836(4) 1.1764(3) 0.4692(3) 0.0347(16) Uani 1 d D . . H412 H 0.5569 1.1254 0.4852 0.042 Uiso 1 calc R . . C413 C 0.6309(4) 1.2474(3) 0.5153(3) 0.0366(16) Uani 1 d D . . H413 H 0.6362 1.2430 0.5627 0.044 Uiso 1 calc R . . C414 C 0.6624(4) 1.3256(3) 0.4299(3) 0.0341(15) Uani 1 d D . . H414 H 0.6900 1.3776 0.4156 0.041 Uiso 1 calc R . . C415 C 0.6170(4) 1.2577(3) 0.3804(3) 0.0333(15) Uani 1 d D . . H415 H 0.6139 1.2635 0.3336 0.040 Uiso 1 calc R . . N42 N 0.6700(3) 1.3224(2) 0.4973(2) 0.0305(12) Uani 1 d D . . N51 N 0.7564(3) 1.5277(3) 0.4856(2) 0.0392(14) Uani 1 d D . . C501 C 0.8210(5) 1.5410(4) 0.4565(4) 0.049(4) Uani 0.707(6) d PD E 1 H501 H 0.8658 1.5136 0.4728 0.058 Uiso 0.707(6) calc PR E 1 C502 C 0.8263(5) 1.5917(4) 0.4046(4) 0.045(3) Uani 0.707(6) d PD E 1 H502 H 0.8741 1.5992 0.3863 0.053 Uiso 0.707(6) calc PR E 1 C503 C 0.7618(5) 1.6323(4) 0.3785(4) 0.042(3) Uani 0.707(6) d PD E 1 C504 C 0.6958(6) 1.6201(5) 0.4078(5) 0.043(3) Uani 0.707(6) d PD E 1 H504 H 0.6509 1.6474 0.3922 0.052 Uiso 0.707(6) calc PR E 1 C505 C 0.6944(6) 1.5681(6) 0.4599(5) 0.042(5) Uani 0.707(6) d PD E 1 H505 H 0.6472 1.5601 0.4789 0.050 Uiso 0.707(6) calc PR E 1 C506 C 0.7677(6) 1.6899(5) 0.3224(4) 0.070(4) Uani 0.707(6) d PD E 1 H50A H 0.7120 1.7063 0.3059 0.084 Uiso 0.707(6) calc PR E 1 H50B H 0.7725 1.6593 0.2829 0.084 Uiso 0.707(6) calc PR E 1 C507 C 0.8487(8) 1.7700(6) 0.3479(5) 0.089(4) Uani 0.707(6) d PD E 1 H50C H 0.8405 1.8043 0.3837 0.107 Uiso 0.707(6) calc PR E 1 H50D H 0.9038 1.7539 0.3692 0.107 Uiso 0.707(6) calc PR E 1 C508 C 0.8586(8) 1.8216(5) 0.2881(5) 0.092(5) Uani 0.707(6) d PD E 1 H50E H 0.8019 1.8345 0.2654 0.111 Uiso 0.707(6) calc PR E 1 H50F H 0.8691 1.7875 0.2535 0.111 Uiso 0.707(6) calc PR E 1 C509 C 0.9351(7) 1.9038(5) 0.3106(7) 0.085(5) Uani 0.707(6) d PD E 1 H50G H 0.9595 1.9194 0.2723 0.102 Uiso 0.707(6) calc PR E 1 H50H H 0.9838 1.8963 0.3507 0.102 Uiso 0.707(6) calc PR E 1 C510 C 0.9019(6) 1.9736(5) 0.3303(4) 0.071(4) Uani 0.707(6) d PD E 1 H51A H 0.8551 1.9487 0.3514 0.086 Uiso 0.707(6) calc PR E 1 H51B H 0.9523 2.0141 0.3662 0.086 Uiso 0.707(6) calc PR E 1 C511 C 0.8647(4) 2.0209(4) 0.2728(4) 0.055(3) Uani 0.707(6) d PD E 1 C512 C 0.8401(7) 2.0915(6) 0.2848(4) 0.063(3) Uani 0.707(6) d PD E 1 H512 H 0.8474 2.1104 0.3308 0.075 Uiso 0.707(6) calc PR E 1 C513 C 0.8056(6) 2.1339(5) 0.2315(3) 0.056(3) Uani 0.707(6) d PD E 1 H513 H 0.7887 2.1811 0.2421 0.068 Uiso 0.707(6) calc PR E 1 C514 C 0.8083(8) 2.0400(5) 0.1506(4) 0.054(4) Uani 0.707(6) d PD E 1 H514 H 0.7953 2.0207 0.1036 0.065 Uiso 0.707(6) calc PR E 1 C515 C 0.8408(5) 1.9914(4) 0.2010(3) 0.080(3) Uani 1 d D . . H515 H 0.8473 1.9392 0.1883 0.096 Uiso 1 calc R F 1 N52 N 0.7940(4) 2.1130(3) 0.1645(3) 0.0549(17) Uani 1 d D . . C1E C 0.8377(14) 1.5426(10) 0.4749(9) 0.036(8) Uiso 0.293(6) d PD E 2 H1E H 0.8760 1.5100 0.4954 0.043 Uiso 0.293(6) calc PR E 2 C2E C 0.8640(11) 1.6040(11) 0.4350(9) 0.041(8) Uiso 0.293(6) d PD E 2 H2E H 0.9203 1.6139 0.4282 0.049 Uiso 0.293(6) calc PR E 2 C3E C 0.8087(9) 1.6518(7) 0.4047(7) 0.021(5) Uiso 0.293(6) d PD E 2 C4E C 0.7289(10) 1.6348(12) 0.4171(11) 0.052(11) Uiso 0.293(6) d PD E 2 H4E H 0.6890 1.6665 0.3979 0.063 Uiso 0.293(6) calc PR E 2 C5E C 0.7062(12) 1.5720(11) 0.4576(10) 0.038(13) Uiso 0.293(6) d PD E 2 H5E H 0.6501 1.5612 0.4649 0.045 Uiso 0.293(6) calc PR E 2 C6E C 0.8351(11) 1.7202(9) 0.3608(8) 0.044(7) Uiso 0.293(6) d PD E 2 H6E1 H 0.7842 1.7429 0.3410 0.053 Uiso 0.293(6) calc PR E 2 H6E2 H 0.8467 1.6954 0.3218 0.053 Uiso 0.293(6) calc PR E 2 C7E C 0.9177(10) 1.7928(8) 0.3999(7) 0.031(5) Uiso 0.293(6) d PD E 2 H7E1 H 0.9003 1.8297 0.4276 0.037 Uiso 0.293(6) calc PR E 2 H7E2 H 0.9620 1.7697 0.4323 0.037 Uiso 0.293(6) calc PR E 2 C8E C 0.9614(9) 1.8451(9) 0.3526(9) 0.035(5) Uiso 0.293(6) d PD E 2 H8E1 H 0.9724 1.8072 0.3211 0.042 Uiso 0.293(6) calc PR E 2 H8E2 H 1.0201 1.8838 0.3810 0.042 Uiso 0.293(6) calc PR E 2 C9E C 0.9048(12) 1.8969(15) 0.3093(16) 0.062(11) Uiso 0.293(6) d PD E 2 H9E1 H 0.8772 1.9202 0.3384 0.074 Uiso 0.293(6) calc PR E 2 H9E2 H 0.8559 1.8593 0.2705 0.074 Uiso 0.293(6) calc PR E 2 C10E C 0.9595(12) 1.9689(10) 0.2803(11) 0.072(9) Uiso 0.293(6) d PD E 2 H10K H 1.0149 1.9989 0.3182 0.087 Uiso 0.293(6) calc PR E 2 H10L H 0.9776 1.9443 0.2450 0.087 Uiso 0.293(6) calc PR E 2 C11E C 0.9166(6) 2.0305(7) 0.2493(5) 0.19(2) Uiso 0.293(6) d PD E 2 C12E C 0.9284(11) 2.1125(9) 0.2538(9) 0.069(8) Uiso 0.293(6) d PD E 2 H12E H 0.9809 2.1464 0.2883 0.083 Uiso 0.293(6) calc PR E 2 C13E C 0.8730(7) 2.1530(6) 0.2143(6) 0.058(7) Uiso 0.293(6) d PD E 2 H13E H 0.8903 2.2127 0.2218 0.070 Uiso 0.293(6) calc PR E 2 C14E C 0.7799(8) 2.0288(4) 0.1567(7) 0.058(13) Uiso 0.293(6) d PD E 2 H14E H 0.7288 1.9945 0.1212 0.070 Uiso 0.293(6) calc PR E 2 N61 N 0.8127(3) 1.5555(3) 0.6561(3) 0.0425(14) Uani 1 d D . . C601 C 0.7817(5) 1.6220(4) 0.6441(4) 0.039(2) Uani 0.759(6) d PD G 1 H601 H 0.7275 1.6148 0.6071 0.047 Uiso 0.759(6) calc PR G 1 C602 C 0.8225(5) 1.6995(4) 0.6813(4) 0.044(2) Uani 0.759(6) d PD G 1 H602 H 0.7943 1.7425 0.6719 0.053 Uiso 0.759(6) calc PR G 1 C603 C 0.9048(6) 1.7152(4) 0.7324(5) 0.066(4) Uani 0.759(6) d PD G 1 C604 C 0.9399(5) 1.6490(5) 0.7426(5) 0.084(4) Uani 0.759(6) d PD G 1 H604 H 0.9962 1.6561 0.7772 0.101 Uiso 0.759(6) calc PR G 1 C605 C 0.8948(5) 1.5726(5) 0.7033(5) 0.061(3) Uani 0.759(6) d PD G 1 H605 H 0.9233 1.5296 0.7099 0.073 Uiso 0.759(6) calc PR G 1 C606 C 0.9545(5) 1.7996(5) 0.7731(5) 0.083(4) Uani 0.759(6) d PD G 1 H60A H 0.9913 1.8338 0.7471 0.100 Uiso 0.759(6) calc PR G 1 H60B H 0.9962 1.7911 0.8173 0.100 Uiso 0.759(6) calc PR G 1 C607 C 0.8988(7) 1.8507(5) 0.7898(6) 0.079(4) Uani 0.759(6) d PD G 1 H60C H 0.9400 1.9057 0.8143 0.095 Uiso 0.759(6) calc PR G 1 H60D H 0.8594 1.8620 0.7456 0.095 Uiso 0.759(6) calc PR G 1 C608 C 0.8420(9) 1.8123(5) 0.8325(7) 0.093(5) Uani 0.759(6) d PD G 1 H60E H 0.8800 1.7955 0.8747 0.111 Uiso 0.759(6) calc PR G 1 H60F H 0.7960 1.7606 0.8059 0.111 Uiso 0.759(6) calc PR G 1 C609 C 0.7942(7) 1.8708(7) 0.8546(7) 0.071(4) Uani 0.759(6) d PD G 1 H60G H 0.7597 1.8915 0.8129 0.086 Uiso 0.759(6) calc PR G 1 H60H H 0.7514 1.8380 0.8767 0.086 Uiso 0.759(6) calc PR G 1 C610 C 0.8594(5) 1.9448(4) 0.9043(4) 0.079(3) Uani 1 d D . . H61A H 0.8965 1.9230 0.9438 0.094 Uiso 0.759(6) calc PR G 1 H61B H 0.9000 1.9781 0.8806 0.094 Uiso 0.759(6) calc PR G 1 H61X H 0.9089 1.9778 0.8885 0.094 Uiso 0.241(6) calc PR G 2 H61Y H 0.8839 1.9114 0.9410 0.094 Uiso 0.241(6) calc PR G 2 C611 C 0.8216(4) 2.0033(4) 0.9327(4) 0.059(2) Uani 1 d D . . C612 C 0.7321(4) 1.9882(4) 0.9271(3) 0.054(2) Uani 1 d D . . H612 H 0.6881 1.9396 0.8999 0.065 Uiso 1 calc R . . C613 C 0.7070(4) 2.0442(4) 0.9613(3) 0.0480(19) Uani 1 d D . . H613 H 0.6455 2.0324 0.9566 0.058 Uiso 1 calc R . . C614 C 0.8514(4) 2.1299(4) 1.0050(4) 0.053(2) Uani 1 d D . . H614 H 0.8933 2.1805 1.0308 0.064 Uiso 1 calc R . . C615 C 0.8822(4) 2.0771(4) 0.9744(4) 0.065(2) Uani 1 d D . . H615 H 0.9444 2.0901 0.9811 0.078 Uiso 1 calc R . . N62 N 0.7650(3) 2.1142(3) 1.0006(3) 0.0466(15) Uani 1 d D . . C1F C 0.8429(10) 1.6401(6) 0.6557(7) 0.067(11) Uiso 0.241(6) d PD G 2 H1F H 0.8390 1.6614 0.6122 0.081 Uiso 0.241(6) calc PR G 2 C2F C 0.8784(12) 1.6972(8) 0.7130(8) 0.024(8) Uiso 0.241(6) d PD G 2 H2F H 0.8986 1.7555 0.7080 0.029 Uiso 0.241(6) calc PR G 2 C3F C 0.8853(9) 1.6714(8) 0.7783(7) 0.031(6) Uiso 0.241(6) d PD G 2 C4F C 0.8564(11) 1.5864(8) 0.7824(7) 0.040(7) Uiso 0.241(6) d PD G 2 H4F H 0.8603 1.5651 0.8259 0.048 Uiso 0.241(6) calc PR G 2 C5F C 0.8216(11) 1.5322(7) 0.7219(5) 0.041(7) Uiso 0.241(6) d PD G 2 H5F H 0.8020 1.4737 0.7263 0.050 Uiso 0.241(6) calc PR G 2 C6F C 0.9264(12) 1.7331(10) 0.8420(8) 0.045(8) Uiso 0.241(6) d PD G 2 H6F1 H 0.9745 1.7800 0.8349 0.055 Uiso 0.241(6) calc PR G 2 H6F2 H 0.9546 1.7048 0.8813 0.055 Uiso 0.241(6) calc PR G 2 C7F C 0.861(2) 1.7698(15) 0.8618(12) 0.101(12) Uiso 0.241(6) d PD G 2 H7F1 H 0.8051 1.7241 0.8562 0.121 Uiso 0.241(6) calc PR G 2 H7F2 H 0.8876 1.7923 0.9112 0.121 Uiso 0.241(6) calc PR G 2 C8F C 0.840(4) 1.839(3) 0.819(3) 0.101(12) Uiso 0.241(6) d PD G 2 H8F1 H 0.8015 1.8139 0.7713 0.121 Uiso 0.241(6) calc PR G 2 H8F2 H 0.8959 1.8781 0.8159 0.121 Uiso 0.241(6) calc PR G 2 C9F C 0.791(4) 1.890(3) 0.848(3) 0.101(12) Uiso 0.241(6) d PD G 2 H9F1 H 0.7629 1.9222 0.8118 0.121 Uiso 0.241(6) calc PR G 2 H9F2 H 0.7443 1.8518 0.8635 0.121 Uiso 0.241(6) calc PR G 2 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 0.0405(3) 0.0481(3) 0.0416(4) 0.0108(2) 0.0070(3) 0.0172(3) Cd2 0.0434(4) 0.0599(4) 0.0508(4) -0.0164(3) 0.0183(3) 0.0119(3) Cd3 0.0371(3) 0.0313(3) 0.0285(3) 0.0005(2) 0.0090(2) 0.0092(2) Cd4 0.0409(3) 0.0315(3) 0.0372(3) 0.0059(2) 0.0124(3) 0.0066(2) O1 0.051(3) 0.038(3) 0.036(3) -0.006(2) 0.008(2) 0.011(2) O2 0.046(3) 0.059(3) 0.038(3) 0.003(2) -0.004(3) 0.004(3) O3 0.047(3) 0.049(3) 0.042(3) 0.003(2) 0.012(3) 0.015(2) O4 0.051(3) 0.058(3) 0.070(4) -0.004(3) 0.011(3) 0.023(3) O5 0.105(5) 0.088(4) 0.152(6) 0.057(4) 0.091(5) 0.073(4) O6 0.096(5) 0.066(4) 0.071(4) 0.014(3) 0.051(4) 0.035(3) O7 0.053(4) 0.112(5) 0.072(5) -0.024(4) 0.016(4) 0.008(4) O8 0.070(5) 0.123(6) 0.132(7) -0.041(5) 0.056(5) -0.037(4) O9 0.076(5) 0.108(5) 0.064(5) -0.024(4) 0.040(4) -0.006(4) O10 0.088(4) 0.048(3) 0.060(4) 0.001(3) 0.038(3) 0.020(3) O11 0.061(4) 0.071(4) 0.042(3) -0.003(3) -0.005(3) 0.026(3) O12 0.054(3) 0.045(3) 0.034(3) 0.002(2) 0.006(2) 0.016(2) O13 0.039(3) 0.040(3) 0.044(3) 0.005(2) 0.014(2) 0.007(2) O14 0.046(3) 0.057(3) 0.072(4) 0.004(3) 0.037(3) 0.007(3) O15 0.056(3) 0.051(3) 0.041(3) 0.008(2) 0.020(3) 0.021(3) O16 0.054(3) 0.069(4) 0.056(4) 0.008(3) 0.018(3) 0.027(3) O17 0.066(4) 0.097(4) 0.071(4) -0.004(3) -0.003(3) 0.053(4) O18 0.061(4) 0.071(4) 0.050(4) 0.009(3) 0.011(3) 0.033(3) O19 0.041(4) 0.059(4) 0.146(7) 0.009(4) 0.020(4) 0.010(3) O20 0.093(5) 0.061(4) 0.107(6) 0.014(4) -0.027(4) -0.014(4) O21 0.095(6) 0.070(4) 0.058(4) 0.004(3) -0.007(4) -0.013(4) O22 0.056(3) 0.046(3) 0.041(3) 0.006(2) 0.017(3) 0.018(2) O23 0.055(4) 0.070(4) 0.075(4) 0.013(3) 0.040(3) 0.017(3) O24 0.063(4) 0.050(3) 0.036(3) -0.001(2) 0.012(3) 0.018(3) O25 0.226(9) 0.152(7) 0.059(5) 0.048(4) 0.082(5) 0.137(7) O26 0.29(2) 0.045(6) 0.091(10) 0.006(6) 0.139(13) 0.010(11) O26' 0.23(3) 0.059(10) 0.067(12) 0.019(8) 0.087(14) 0.068(13) N1 0.053(4) 0.033(3) 0.037(4) 0.013(3) 0.016(4) 0.007(3) N2 0.053(5) 0.060(4) 0.086(6) 0.033(4) 0.049(5) 0.028(4) N3 0.051(5) 0.105(7) 0.073(7) -0.027(5) 0.038(5) 0.004(5) N4 0.061(5) 0.050(4) 0.042(4) -0.005(3) 0.014(4) 0.026(4) N5 0.055(4) 0.034(3) 0.037(4) -0.005(3) 0.020(3) 0.006(3) N6 0.052(5) 0.059(4) 0.044(4) -0.014(3) -0.006(4) 0.026(4) N7 0.075(7) 0.053(6) 0.082(7) 0.002(5) -0.032(5) 0.014(5) N8 0.067(5) 0.052(4) 0.038(4) 0.020(3) 0.026(4) 0.033(4) N11 0.032(3) 0.031(3) 0.032(3) 0.003(2) 0.010(3) 0.008(2) C101 0.048(4) 0.041(4) 0.023(4) 0.004(3) 0.014(3) 0.016(3) C102 0.039(4) 0.031(4) 0.033(4) 0.001(3) 0.004(3) 0.007(3) C103 0.033(4) 0.036(4) 0.033(4) 0.009(3) 0.008(3) 0.013(3) C104 0.041(4) 0.038(4) 0.028(4) 0.010(3) 0.014(3) 0.018(3) C105 0.042(4) 0.033(4) 0.031(4) 0.002(3) 0.014(3) 0.011(3) C106 0.037(4) 0.036(4) 0.030(4) 0.008(3) 0.006(3) 0.005(3) C107 0.045(4) 0.035(4) 0.038(4) 0.010(3) 0.015(4) 0.011(3) C108 0.039(4) 0.037(4) 0.035(4) 0.007(3) 0.013(3) 0.009(3) C109 0.045(4) 0.034(4) 0.040(4) 0.008(3) 0.015(4) 0.013(3) C110 0.045(4) 0.039(4) 0.044(5) 0.018(3) 0.015(4) 0.014(3) C111 0.036(4) 0.030(4) 0.041(5) 0.005(3) 0.011(3) 0.002(3) C112 0.044(4) 0.034(4) 0.036(4) 0.007(3) 0.013(4) 0.014(3) C113 0.040(4) 0.033(4) 0.045(5) 0.008(3) 0.019(4) 0.014(3) C114 0.050(5) 0.040(4) 0.024(4) 0.002(3) 0.011(3) 0.012(3) C115 0.040(4) 0.037(4) 0.046(5) 0.009(3) 0.016(4) 0.009(3) N12 0.035(3) 0.032(3) 0.034(4) 0.006(2) 0.010(3) 0.008(2) N21 0.044(4) 0.042(3) 0.042(4) 0.005(3) 0.015(3) 0.004(3) C201 0.101(10) 0.039(6) 0.053(9) 0.020(6) 0.052(9) 0.031(6) C202 0.073(9) 0.041(6) 0.089(10) 0.018(6) 0.057(8) 0.022(6) C203 0.061(8) 0.032(6) 0.039(8) 0.002(5) 0.026(7) 0.008(5) C204 0.055(5) 0.037(4) 0.056(5) 0.018(4) 0.016(4) 0.024(4) C205 0.050(8) 0.044(8) 0.069(9) 0.034(6) 0.022(7) 0.034(6) C206 0.074(8) 0.030(6) 0.069(9) 0.014(5) 0.049(7) 0.009(5) C207 0.048(8) 0.055(7) 0.061(8) -0.004(6) 0.011(6) 0.019(6) C208 0.074(11) 0.046(8) 0.088(11) 0.032(7) 0.038(9) 0.031(7) C209 0.071(8) 0.039(6) 0.050(7) 0.008(5) 0.012(6) 0.019(6) C210 0.067(9) 0.050(8) 0.062(8) 0.010(6) 0.003(7) 0.031(6) C211 0.026(7) 0.054(7) 0.056(8) 0.006(6) -0.014(6) 0.026(6) C212 0.038(7) 0.063(9) 0.042(7) 0.008(6) 0.001(6) 0.024(7) C213 0.037(7) 0.051(7) 0.041(8) -0.007(6) 0.006(6) 0.024(5) C214 0.018(5) 0.040(6) 0.021(5) -0.007(4) -0.001(4) 0.025(5) C215 0.047(5) 0.043(5) 0.034(5) -0.002(4) -0.003(4) 0.025(4) N22 0.050(4) 0.077(5) 0.040(4) -0.014(3) -0.003(3) 0.044(4) N31 0.042(4) 0.036(3) 0.039(4) 0.004(3) 0.005(3) 0.010(3) C301 0.043(4) 0.037(4) 0.040(5) 0.005(3) 0.008(4) 0.010(3) C302 0.058(5) 0.056(5) 0.042(5) -0.002(4) 0.004(4) 0.028(4) C303 0.077(6) 0.048(5) 0.050(5) -0.008(4) 0.006(5) 0.025(4) C304 0.057(5) 0.052(5) 0.061(6) -0.024(4) -0.009(4) 0.018(4) C305 0.052(5) 0.047(5) 0.062(6) -0.006(4) -0.004(4) 0.021(4) C306 0.063(9) 0.053(7) 0.052(8) -0.013(6) 0.000(7) 0.017(7) C307 0.035(7) 0.078(8) 0.086(10) -0.022(8) 0.002(6) 0.011(6) C308 0.082(10) 0.068(8) 0.093(11) -0.026(7) 0.012(8) 0.025(7) C309 0.112(11) 0.054(7) 0.127(12) -0.051(7) 0.080(10) -0.001(7) C310 0.089(11) 0.080(9) 0.158(15) -0.045(9) 0.086(11) -0.010(7) C311 0.094(11) 0.048(7) 0.166(16) -0.042(8) 0.088(11) -0.006(7) C312 0.084(11) 0.049(8) 0.188(19) -0.045(8) 0.095(12) -0.023(6) C313 0.053(8) 0.050(8) 0.096(10) -0.043(7) 0.046(8) -0.032(5) C314 0.064(9) 0.089(9) 0.077(10) -0.032(7) 0.017(7) 0.023(7) C315 0.083(10) 0.104(10) 0.090(11) -0.016(8) 0.051(9) 0.022(8) N32 0.061(5) 0.079(5) 0.080(6) -0.006(4) 0.044(4) 0.022(4) N41 0.043(4) 0.041(3) 0.042(4) -0.010(3) 0.015(3) 0.006(3) C401 0.041(4) 0.036(4) 0.040(5) 0.002(3) 0.020(4) 0.009(3) C402 0.050(5) 0.038(4) 0.044(5) -0.003(3) 0.022(4) 0.009(3) C403 0.034(4) 0.032(4) 0.034(4) -0.012(3) 0.005(3) 0.003(3) C404 0.053(5) 0.038(4) 0.046(5) -0.005(3) 0.010(4) 0.016(4) C405 0.052(5) 0.058(5) 0.034(5) -0.006(4) 0.015(4) 0.010(4) C406 0.042(4) 0.035(4) 0.051(5) -0.007(3) 0.015(4) 0.008(3) C407 0.043(4) 0.038(4) 0.048(5) -0.009(3) 0.017(4) 0.007(3) C408 0.044(4) 0.034(4) 0.036(4) -0.006(3) 0.012(4) 0.005(3) C409 0.037(4) 0.035(4) 0.038(4) -0.005(3) 0.010(3) 0.006(3) C410 0.046(4) 0.026(3) 0.035(4) -0.005(3) 0.012(3) 0.004(3) C411 0.031(4) 0.032(4) 0.039(4) 0.003(3) 0.013(3) 0.014(3) C412 0.046(4) 0.025(3) 0.035(4) 0.005(3) 0.018(3) 0.007(3) C413 0.044(4) 0.039(4) 0.032(4) 0.007(3) 0.016(4) 0.018(3) C414 0.037(4) 0.030(4) 0.033(4) 0.006(3) 0.012(3) 0.005(3) C415 0.040(4) 0.037(4) 0.024(4) 0.000(3) 0.009(3) 0.013(3) N42 0.034(3) 0.031(3) 0.027(3) 0.003(2) 0.010(3) 0.010(2) N51 0.049(4) 0.028(3) 0.040(4) 0.001(3) 0.018(3) 0.005(3) C501 0.075(10) 0.035(7) 0.053(8) 0.009(6) 0.034(8) 0.028(6) C502 0.045(7) 0.050(7) 0.040(7) 0.008(5) 0.018(7) 0.011(5) C503 0.039(7) 0.050(6) 0.029(6) 0.013(5) 0.003(6) 0.009(5) C504 0.058(8) 0.039(6) 0.040(7) 0.011(5) 0.025(7) 0.016(6) C505 0.053(8) 0.043(8) 0.037(8) 0.011(5) 0.024(6) 0.016(5) C506 0.062(9) 0.054(7) 0.091(10) 0.030(7) 0.029(8) 0.010(6) C507 0.105(12) 0.086(10) 0.080(11) 0.037(8) 0.046(10) 0.018(9) C508 0.108(12) 0.085(10) 0.064(10) 0.025(8) 0.011(8) 0.017(9) C509 0.058(10) 0.095(12) 0.094(12) 0.057(9) 0.013(9) 0.022(9) C510 0.080(9) 0.085(9) 0.067(9) 0.044(7) 0.026(7) 0.048(7) C511 0.044(7) 0.069(8) 0.043(7) 0.032(6) 0.008(6) 0.011(6) C512 0.075(9) 0.088(9) 0.040(7) 0.015(6) 0.020(6) 0.045(7) C513 0.042(7) 0.090(8) 0.049(8) 0.039(7) 0.018(6) 0.033(6) C514 0.063(8) 0.048(7) 0.053(8) 0.015(6) 0.044(7) -0.008(6) C515 0.106(8) 0.049(5) 0.124(9) 0.059(6) 0.071(7) 0.047(5) N52 0.048(4) 0.054(4) 0.050(4) 0.011(3) -0.004(3) 0.019(3) N61 0.040(4) 0.045(3) 0.034(4) -0.005(3) 0.000(3) 0.014(3) C601 0.056(7) 0.024(5) 0.032(6) -0.006(4) 0.010(5) 0.010(4) C602 0.049(7) 0.040(5) 0.047(6) 0.003(5) 0.017(5) 0.017(5) C603 0.055(8) 0.069(8) 0.063(9) -0.020(7) 0.004(7) 0.018(6) C604 0.047(7) 0.079(8) 0.091(10) -0.049(7) -0.031(6) 0.025(6) C605 0.056(7) 0.067(7) 0.054(7) -0.006(6) -0.007(6) 0.039(6) C606 0.058(8) 0.061(7) 0.108(11) -0.023(7) 0.007(7) 0.006(6) C607 0.104(10) 0.047(6) 0.074(9) -0.023(6) 0.037(8) -0.004(6) C608 0.094(11) 0.068(10) 0.108(12) -0.058(9) 0.061(10) -0.019(8) C609 0.073(9) 0.080(9) 0.050(8) -0.022(7) 0.030(7) -0.004(7) C610 0.069(6) 0.079(6) 0.091(7) -0.012(5) 0.038(6) 0.014(5) C611 0.064(6) 0.070(5) 0.065(6) 0.012(4) 0.042(5) 0.030(5) C612 0.072(6) 0.045(4) 0.051(5) 0.008(4) 0.029(5) 0.018(4) C613 0.052(5) 0.056(5) 0.047(5) 0.020(4) 0.024(4) 0.025(4) C614 0.047(5) 0.054(5) 0.066(6) 0.012(4) 0.023(4) 0.021(4) C615 0.052(5) 0.073(6) 0.072(6) 0.007(5) 0.026(5) 0.018(5) N62 0.042(4) 0.051(4) 0.055(4) 0.018(3) 0.021(3) 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 Cd1 N12 2.287(4) 1_584 ? Cd1 N62 2.310(5) 1_554 ? Cd1 N52 2.316(4) . ? Cd1 O21 2.355(6) . ? Cd1 O24 2.432(5) . ? Cd1 O22 2.444(5) . ? Cd1 O19 2.506(6) . ? Cd2 N32 2.289(5) 1_554 ? Cd2 N41 2.289(4) . ? Cd2 N22 2.359(5) . ? Cd2 O9 2.372(6) . ? Cd2 O10 2.436(5) . ? Cd2 O12 2.468(5) . ? Cd2 O7 2.518(6) . ? Cd3 N42 2.294(4) . ? Cd3 N61 2.300(4) . ? Cd3 N51 2.344(4) . ? Cd3 O18 2.382(4) . ? Cd3 O15 2.443(4) . ? Cd3 O16 2.485(5) . ? Cd3 O13 2.486(4) . ? Cd4 N21 2.284(4) . ? Cd4 N11 2.285(4) . ? Cd4 N31 2.340(4) . ? Cd4 O6 2.408(5) . ? Cd4 O3 2.428(5) . ? Cd4 O4 2.456(5) . ? Cd4 O1 2.459(4) . ? O1 N1 1.261(6) . ? O2 N1 1.245(7) . ? O3 N1 1.259(6) . ? O4 N2 1.266(8) . ? O5 N2 1.219(7) . ? O6 N2 1.267(8) . ? O7 N3 1.239(9) . ? O8 N3 1.243(9) . ? O9 N3 1.253(9) . ? O10 N4 1.275(7) . ? O11 N4 1.235(7) . ? O12 N4 1.255(7) . ? O13 N5 1.266(6) . ? O14 N5 1.232(6) . ? O15 N5 1.283(6) . ? O16 N6 1.247(7) . ? O17 N6 1.230(7) . ? O18 N6 1.268(7) . ? O19 N7 1.255(10) . ? O20 N7 1.229(9) . ? O21 N7 1.264(10) . ? O22 N8 1.268(6) . ? O23 N8 1.232(7) . ? O24 N8 1.267(7) . ? O25 H1O 0.88(2) . ? O25 H2O 0.87(2) . ? O26 H3O 0.90(2) . ? O26 H4O 0.86(2) . ? O26' H4O 1.42(6) . ? N11 C105 1.345(5) . ? N11 C101 1.350(3) . ? C101 C102 1.370(6) . ? C101 H101 0.9500 . ? C102 C103 1.384(6) . ? C102 H102 0.9500 . ? C103 C104 1.369(6) . ? C103 C106 1.504(6) . ? C104 C105 1.377(6) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 C107 1.535(6) . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C107 C108 1.509(6) . ? C107 H10C 0.9900 . ? C107 H10D 0.9900 . ? C108 C109 1.525(6) . ? C108 H10E 0.9900 . ? C108 H10F 0.9900 . ? C109 C110 1.533(6) . ? C109 H10G 0.9900 . ? C109 H10H 0.9900 . ? C110 C111 1.496(5) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.396(4) . ? C111 C115 1.400(4) . ? C112 C113 1.372(5) . ? C112 H112 0.9500 . ? C113 N12 1.344(5) . ? C113 H113 0.9500 . ? C114 N12 1.340(5) . ? C114 C115 1.381(5) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? N12 Cd1 2.287(4) 1_526 ? N21 C205 1.345(4) . ? N21 C1B 1.349(5) . ? N21 C5B 1.349(5) . ? N21 C201 1.352(4) . ? C201 C202 1.374(6) . ? C201 H201 0.9500 . ? C202 C203 1.388(7) . ? C202 H202 0.9500 . ? C203 C204 1.358(7) . ? C203 C206 1.503(7) . ? C204 C5B 1.369(8) . ? C204 C205 1.370(6) . ? C204 C3B 1.44(2) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? C206 C207 1.511(7) . ? C206 H20A 0.9900 . ? C206 H20B 0.9900 . ? C207 C208 1.509(8) . ? C207 H20C 0.9900 . ? C207 H20D 0.9900 . ? C208 C209 1.536(8) . ? C208 H20E 0.9900 . ? C208 H20F 0.9900 . ? C209 C210 1.515(7) . ? C209 H20G 0.9900 . ? C209 H20H 0.9900 . ? C210 C211 1.494(7) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C211 C212 1.382(7) . ? C211 C215 1.429(7) . ? C212 C213 1.375(7) . ? C212 H212 0.9500 . ? C213 N22 1.357(4) . ? C213 H213 0.9500 . ? C214 N22 1.356(4) . ? C214 C215 1.380(6) . ? C214 H214 0.9500 . ? C215 H215 0.9500 . ? N22 C14B 1.342(5) . ? N22 C13B 1.345(5) . ? C1B C2B 1.368(9) . ? C1B H1B 0.9500 . ? C2B C3B 1.381(9) . ? C2B H2B 0.9500 . ? C3B C6B 1.41(3) . ? C6B C7B 1.533(9) . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C7B C8B 1.504(9) . ? C7B H7B1 0.9900 . ? C7B H7B2 0.9900 . ? C8B C9B 1.531(8) . ? C8B H8B1 0.9900 . ? C8B H8B2 0.9900 . ? C9B C10B 1.510(9) . ? C9B H9B1 0.9900 . ? C9B H9B2 0.9900 . ? C10B C11B 1.483(8) . ? C10B H10I 0.9900 . ? C10B H10J 0.9900 . ? C11B C15B 1.35(4) . ? C11B C12B 1.390(9) . ? C12B C13B 1.365(8) . ? C12B H12B 0.9500 . ? C13B H13B 0.9500 . ? C14B C15B 1.369(9) . ? C14B H14B 0.9500 . ? C15B H15B 0.9500 . ? N31 C301 1.339(5) . ? N31 C305 1.344(6) . ? C301 C302 1.377(6) . ? C301 H301 0.9500 . ? C302 C303 1.382(6) . ? C302 H302 0.9500 . ? C303 C304 1.372(6) . ? C303 C306 1.508(6) . ? C303 C6C 1.509(8) . ? C304 C305 1.370(6) . ? C304 H304 0.9500 . ? C305 H305 0.9500 . ? C306 C307 1.529(8) . ? C306 H30A 0.9900 . ? C306 H30B 0.9900 . ? C307 C308 1.503(8) . ? C307 H30C 0.9900 . ? C307 H30D 0.9900 . ? C308 C309 1.507(7) . ? C308 H30E 0.9900 . ? C308 H30F 0.9900 . ? C309 C10C 1.452(15) . ? C309 C310 1.515(8) . ? C309 H30G 0.978(9) . ? C309 H30H 0.982(9) . ? C310 C311 1.487(6) . ? C310 C9C 1.510(8) . ? C310 H31A 0.983(9) . ? C310 H31B 0.981(9) . ? C311 C312 1.381(7) . ? C311 C315 1.426(7) . ? C312 C313 1.375(7) . ? C312 H312 0.9500 . ? C313 N32 1.347(4) . ? C313 H313 0.9500 . ? C314 N32 1.352(4) . ? C314 C315 1.383(7) . ? C314 H314 0.9500 . ? C315 H315 0.9500 . ? N32 C13C 1.347(4) . ? N32 C14C 1.356(4) . ? N32 Cd2 2.289(5) 1_556 ? C6C C7C 1.538(8) . ? C6C H6C1 0.9900 . ? C6C H6C2 0.9900 . ? C7C C8C 1.514(8) . ? C7C H7C1 0.9900 . ? C7C H7C2 0.9900 . ? C8C C9C 1.528(8) . ? C8C H8C1 0.9900 . ? C8C H8C2 0.9900 . ? C9C H31A 0.95(3) . ? C9C H9C1 0.9900 . ? C9C H9C2 0.9900 . ? C10C C11C 1.501(6) . ? C10C H30H 0.84(2) . ? C10C H10K 0.9900 . ? C10C H10L 0.9900 . ? C11C C12C 1.397(5) . ? C11C C15C 1.398(5) . ? C12C C13C 1.368(7) . ? C12C H12C 0.9500 . ? C13C H13C 0.9500 . ? C14C C15C 1.387(7) . ? C14C H14C 0.9500 . ? C15C H15C 0.9500 . ? N41 C401 1.337(5) . ? N41 C405 1.347(6) . ? C401 C402 1.369(6) . ? C401 H401 0.9500 . ? C402 C403 1.388(6) . ? C402 H402 0.9500 . ? C403 C404 1.367(6) . ? C403 C406 1.503(6) . ? C404 C405 1.382(6) . ? C404 H404 0.9500 . ? C405 H405 0.9500 . ? C406 C407 1.533(6) . ? C406 H40A 0.9900 . ? C406 H40B 0.9900 . ? C407 C408 1.513(6) . ? C407 H40C 0.9900 . ? C407 H40D 0.9900 . ? C408 C409 1.527(6) . ? C408 H40E 0.9900 . ? C408 H40F 0.9900 . ? C409 C410 1.519(6) . ? C409 H40G 0.9900 . ? C409 H40H 0.9900 . ? C410 C411 1.497(5) . ? C410 H41A 0.9900 . ? C410 H41B 0.9900 . ? C411 C412 1.385(6) . ? C411 C415 1.416(6) . ? C412 C413 1.378(6) . ? C412 H412 0.9500 . ? C413 N42 1.343(5) . ? C413 H413 0.9500 . ? C414 N42 1.348(5) . ? C414 C415 1.376(6) . ? C414 H414 0.9500 . ? C415 H415 0.9500 . ? N51 C5E 1.27(2) . ? N51 C501 1.342(7) . ? N51 C505 1.354(7) . ? N51 C1E 1.38(2) . ? C501 C502 1.367(7) . ? C501 H501 0.9500 . ? C502 C503 1.390(7) . ? C502 H502 0.9500 . ? C503 C504 1.364(7) . ? C503 C506 1.507(6) . ? C504 C505 1.378(7) . ? C504 H504 0.9500 . ? C505 H505 0.9500 . ? C506 C507 1.542(8) . ? C506 H50A 0.9900 . ? C506 H50B 0.9900 . ? C507 C508 1.522(8) . ? C507 H50C 0.9900 . ? C507 H50D 0.9900 . ? C508 C509 1.525(8) . ? C508 H50E 0.9900 . ? C508 H50F 0.9900 . ? C509 C510 1.518(8) . ? C509 H50G 0.9900 . ? C509 H50H 0.9900 . ? C510 C511 1.489(6) . ? C510 H51A 0.9900 . ? C510 H51B 0.9900 . ? C511 C512 1.391(7) . ? C511 C515 1.440(7) . ? C512 C513 1.365(6) . ? C512 H512 0.9500 . ? C513 N52 1.352(4) . ? C513 H513 0.9500 . ? C514 N52 1.348(4) . ? C514 C515 1.383(6) . ? C514 H514 0.9500 . ? C515 C11E 1.312(7) . ? C515 C14E 1.418(10) . ? C515 H515 0.9500 . ? N52 C14E 1.354(4) . ? N52 C13E 1.359(4) . ? C1E C2E 1.368(8) . ? C1E H1E 0.9500 . ? C2E C3E 1.384(8) . ? C2E H2E 0.9500 . ? C3E C4E 1.367(8) . ? C3E C6E 1.504(7) . ? C4E C5E 1.377(8) . ? C4E H4E 0.9500 . ? C5E H5E 0.9500 . ? C6E C7E 1.526(9) . ? C6E H6E1 0.9900 . ? C6E H6E2 0.9900 . ? C7E C8E 1.514(9) . ? C7E H7E1 0.9900 . ? C7E H7E2 0.9900 . ? C8E C9E 1.533(9) . ? C8E H8E1 0.9900 . ? C8E H8E2 0.9900 . ? C9E C10E 1.526(9) . ? C9E H9E1 0.9900 . ? C9E H9E2 0.9900 . ? C10E C11E 1.446(8) . ? C10E H10K 0.9900 . ? C10E H10L 0.9900 . ? C11E C12E 1.323(6) . ? C12E C13E 1.357(7) . ? C12E H12E 0.9500 . ? C13E H13E 0.9500 . ? C14E H14E 0.9500 . ? N61 C601 1.339(6) . ? N61 C605 1.345(6) . ? N61 C1F 1.355(8) . ? N61 C5F 1.377(7) . ? C601 C602 1.368(6) . ? C601 H601 0.9500 . ? C602 C603 1.383(7) . ? C602 H602 0.9500 . ? C603 C604 1.373(7) . ? C603 C606 1.500(7) . ? C604 C605 1.378(7) . ? C604 H604 0.9500 . ? C605 H605 0.9500 . ? C606 C607 1.522(7) . ? C606 H60A 0.9900 . ? C606 H60B 0.9900 . ? C607 C608 1.489(8) . ? C607 H60C 0.9900 . ? C607 H60D 0.9900 . ? C608 C609 1.559(8) . ? C608 H60E 0.9900 . ? C608 H60F 0.9900 . ? C609 C610 1.502(9) . ? C609 H60G 0.9900 . ? C609 H60H 0.9900 . ? C610 C9F 1.43(6) . ? C610 C611 1.496(6) . ? C610 H61A 0.9900 . ? C610 H61B 0.9900 . ? C610 H61X 0.9900 . ? C610 H61Y 0.9900 . ? C611 C612 1.392(6) . ? C611 C615 1.414(6) . ? C612 C613 1.385(6) . ? C612 H612 0.9500 . ? C613 N62 1.340(6) . ? C613 H613 0.9500 . ? C614 N62 1.346(6) . ? C614 C615 1.366(6) . ? C614 H614 0.9500 . ? C615 H615 0.9500 . ? N62 Cd1 2.310(5) 1_556 ? C1F C2F 1.364(9) . ? C1F H1F 0.9500 . ? C2F C3F 1.384(8) . ? C2F H2F 0.9500 . ? C3F C4F 1.371(8) . ? C3F C6F 1.501(8) . ? C4F C5F 1.388(8) . ? C4F H4F 0.9500 . ? C5F H5F 0.9500 . ? C6F C7F 1.525(9) . ? C6F H6F1 0.9900 . ? C6F H6F2 0.9900 . ? C7F C8F 1.511(10) . ? C7F H7F1 0.9900 . ? C7F H7F2 0.9900 . ? C8F C9F 1.535(9) . ? C8F H8F1 0.9900 . ? C8F H8F2 0.9900 . ? C9F H9F1 0.9900 . ? C9F H9F2 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 N12 Cd1 N62 96.50(17) 1_584 1_554 ? N12 Cd1 N52 173.96(18) 1_584 . ? N62 Cd1 N52 88.63(19) 1_554 . ? N12 Cd1 O21 87.18(19) 1_584 . ? N62 Cd1 O21 136.7(2) 1_554 . ? N52 Cd1 O21 91.3(2) . . ? N12 Cd1 O24 86.22(16) 1_584 . ? N62 Cd1 O24 142.87(18) 1_554 . ? N52 Cd1 O24 87.76(18) . . ? O21 Cd1 O24 80.3(2) . . ? N12 Cd1 O22 87.33(16) 1_584 . ? N62 Cd1 O22 90.40(17) 1_554 . ? N52 Cd1 O22 89.45(18) . . ? O21 Cd1 O22 132.9(2) . . ? O24 Cd1 O22 52.63(15) . . ? N12 Cd1 O19 83.50(19) 1_584 . ? N62 Cd1 O19 85.1(2) 1_554 . ? N52 Cd1 O19 100.2(2) . . ? O21 Cd1 O19 52.3(2) . . ? O24 Cd1 O19 131.8(2) . . ? O22 Cd1 O19 169.3(2) . . ? N32 Cd2 N41 171.9(2) 1_554 . ? N32 Cd2 N22 88.4(2) 1_554 . ? N41 Cd2 N22 97.35(18) . . ? N32 Cd2 O9 90.2(2) 1_554 . ? N41 Cd2 O9 89.78(19) . . ? N22 Cd2 O9 135.0(2) . . ? N32 Cd2 O10 87.4(2) 1_554 . ? N41 Cd2 O10 84.51(17) . . ? N22 Cd2 O10 140.32(18) . . ? O9 Cd2 O10 84.5(2) . . ? N32 Cd2 O12 87.92(19) 1_554 . ? N41 Cd2 O12 86.57(16) . . ? N22 Cd2 O12 87.88(17) . . ? O9 Cd2 O12 137.0(2) . . ? O10 Cd2 O12 52.56(16) . . ? N32 Cd2 O7 102.4(2) 1_554 . ? N41 Cd2 O7 83.87(19) . . ? N22 Cd2 O7 84.8(2) . . ? O9 Cd2 O7 51.7(2) . . ? O10 Cd2 O7 134.5(2) . . ? O12 Cd2 O7 167.10(18) . . ? N42 Cd3 N61 174.52(17) . . ? N42 Cd3 N51 92.52(15) . . ? N61 Cd3 N51 90.84(16) . . ? N42 Cd3 O18 88.77(16) . . ? N61 Cd3 O18 91.60(17) . . ? N51 Cd3 O18 138.36(19) . . ? N42 Cd3 O15 84.70(15) . . ? N61 Cd3 O15 89.92(17) . . ? N51 Cd3 O15 138.30(17) . . ? O18 Cd3 O15 83.27(18) . . ? N42 Cd3 O16 89.38(16) . . ? N61 Cd3 O16 95.17(17) . . ? N51 Cd3 O16 86.17(18) . . ? O18 Cd3 O16 52.22(17) . . ? O15 Cd3 O16 135.24(16) . . ? N42 Cd3 O13 87.22(15) . . ? N61 Cd3 O13 88.70(15) . . ? N51 Cd3 O13 85.86(16) . . ? O18 Cd3 O13 135.75(17) . . ? O15 Cd3 O13 52.48(14) . . ? O16 Cd3 O13 171.18(16) . . ? N21 Cd4 N11 178.77(17) . . ? N21 Cd4 N31 88.04(18) . . ? N11 Cd4 N31 93.19(16) . . ? N21 Cd4 O6 92.56(17) . . ? N11 Cd4 O6 86.58(17) . . ? N31 Cd4 O6 137.9(2) . . ? N21 Cd4 O3 92.73(17) . . ? N11 Cd4 O3 86.28(15) . . ? N31 Cd4 O3 141.15(16) . . ? O6 Cd4 O3 80.9(2) . . ? N21 Cd4 O4 96.72(17) . . ? N11 Cd4 O4 83.45(17) . . ? N31 Cd4 O4 85.50(17) . . ? O6 Cd4 O4 52.57(19) . . ? O3 Cd4 O4 132.76(16) . . ? N21 Cd4 O1 90.81(16) . . ? N11 Cd4 O1 89.16(15) . . ? N31 Cd4 O1 88.52(16) . . ? O6 Cd4 O1 133.6(2) . . ? O3 Cd4 O1 52.64(14) . . ? O4 Cd4 O1 170.21(16) . . ? N1 O1 Cd4 93.3(4) . . ? N1 O3 Cd4 94.8(4) . . ? N2 O4 Cd4 94.0(4) . . ? N2 O6 Cd4 96.2(4) . . ? N3 O7 Cd2 91.7(5) . . ? N3 O9 Cd2 98.4(5) . . ? N4 O10 Cd2 94.9(4) . . ? N4 O12 Cd2 93.9(4) . . ? N5 O13 Cd3 93.9(4) . . ? N5 O15 Cd3 95.5(4) . . ? N6 O16 Cd3 93.2(4) . . ? N6 O18 Cd3 97.6(4) . . ? N7 O19 Cd1 91.6(6) . . ? N7 O21 Cd1 98.5(6) . . ? N8 O22 Cd1 94.6(4) . . ? N8 O24 Cd1 95.3(4) . . ? H1O O25 H2O 109(4) . . ? H3O O26 H4O 108(3) . . ? O2 N1 O3 120.2(6) . . ? O2 N1 O1 121.1(6) . . ? O3 N1 O1 118.7(6) . . ? O5 N2 O4 121.3(8) . . ? O5 N2 O6 122.1(8) . . ? O4 N2 O6 116.5(6) . . ? O7 N3 O8 122.0(9) . . ? O7 N3 O9 118.0(8) . . ? O8 N3 O9 120.0(9) . . ? O11 N4 O12 120.7(7) . . ? O11 N4 O10 121.1(6) . . ? O12 N4 O10 118.3(6) . . ? O14 N5 O13 120.9(6) . . ? O14 N5 O15 121.5(6) . . ? O13 N5 O15 117.5(6) . . ? O17 N6 O16 121.2(7) . . ? O17 N6 O18 121.8(7) . . ? O16 N6 O18 116.9(6) . . ? O20 N7 O19 121.0(11) . . ? O20 N7 O21 122.0(10) . . ? O19 N7 O21 117.0(8) . . ? O23 N8 O24 121.5(6) . . ? O23 N8 O22 121.5(7) . . ? O24 N8 O22 117.1(6) . . ? C105 N11 C101 115.7(4) . . ? C105 N11 Cd4 120.7(3) . . ? C101 N11 Cd4 123.5(3) . . ? N11 C101 C102 123.6(4) . . ? N11 C101 H101 118.2 . . ? C102 C101 H101 118.2 . . ? C101 C102 C103 119.9(4) . . ? C101 C102 H102 120.1 . . ? C103 C102 H102 120.1 . . ? C104 C103 C102 117.1(4) . . ? C104 C103 C106 120.6(4) . . ? C102 C103 C106 122.3(4) . . ? C103 C104 C105 120.2(4) . . ? C103 C104 H104 119.9 . . ? C105 C104 H104 119.9 . . ? N11 C105 C104 123.5(4) . . ? N11 C105 H105 118.3 . . ? C104 C105 H105 118.3 . . ? C103 C106 C107 113.6(4) . . ? C103 C106 H10A 108.9 . . ? C107 C106 H10A 108.9 . . ? C103 C106 H10B 108.9 . . ? C107 C106 H10B 108.9 . . ? H10A C106 H10B 107.7 . . ? C108 C107 C106 111.1(4) . . ? C108 C107 H10C 109.4 . . ? C106 C107 H10C 109.4 . . ? C108 C107 H10D 109.4 . . ? C106 C107 H10D 109.4 . . ? H10C C107 H10D 108.0 . . ? C107 C108 C109 114.6(4) . . ? C107 C108 H10E 108.6 . . ? C109 C108 H10E 108.6 . . ? C107 C108 H10F 108.6 . . ? C109 C108 H10F 108.6 . . ? H10E C108 H10F 107.6 . . ? C108 C109 C110 110.5(4) . . ? C108 C109 H10G 109.6 . . ? C110 C109 H10G 109.6 . . ? C108 C109 H10H 109.6 . . ? C110 C109 H10H 109.6 . . ? H10G C109 H10H 108.1 . . ? C111 C110 C109 113.8(4) . . ? C111 C110 H11A 108.8 . . ? C109 C110 H11A 108.8 . . ? C111 C110 H11B 108.8 . . ? C109 C110 H11B 108.8 . . ? H11A C110 H11B 107.7 . . ? C112 C111 C115 116.2(4) . . ? C112 C111 C110 122.1(4) . . ? C115 C111 C110 121.7(4) . . ? C113 C112 C111 120.3(4) . . ? C113 C112 H112 119.8 . . ? C111 C112 H112 119.8 . . ? N12 C113 C112 123.4(4) . . ? N12 C113 H113 118.3 . . ? C112 C113 H113 118.3 . . ? N12 C114 C115 123.5(4) . . ? N12 C114 H114 118.2 . . ? C115 C114 H114 118.2 . . ? C114 C115 C111 119.8(4) . . ? C114 C115 H115 120.1 . . ? C111 C115 H115 120.1 . . ? C114 N12 C113 116.7(4) . . ? C114 N12 Cd1 122.9(3) . 1_526 ? C113 N12 Cd1 120.4(3) . 1_526 ? C205 N21 C1B 112.1(9) . . ? C205 N21 C5B 15.7(14) . . ? C1B N21 C5B 116.5(9) . . ? C205 N21 C201 115.1(4) . . ? C1B N21 C201 35.2(8) . . ? C5B N21 C201 109.2(8) . . ? C205 N21 Cd4 120.2(4) . . ? C1B N21 Cd4 124.3(8) . . ? C5B N21 Cd4 119.1(5) . . ? C201 N21 Cd4 121.8(4) . . ? N21 C201 C202 123.8(5) . . ? N21 C201 H201 118.1 . . ? C202 C201 H201 118.1 . . ? C201 C202 C203 119.8(5) . . ? C201 C202 H202 120.1 . . ? C203 C202 H202 120.1 . . ? C204 C203 C202 116.4(5) . . ? C204 C203 C206 121.5(5) . . ? C202 C203 C206 122.0(6) . . ? C203 C204 C5B 115.5(8) . . ? C203 C204 C205 121.3(5) . . ? C5B C204 C205 15.4(14) . . ? C203 C204 C3B 33.2(7) . . ? C5B C204 C3B 119.9(8) . . ? C205 C204 C3B 115.8(9) . . ? C203 C204 H204 119.3 . . ? C5B C204 H204 123.0 . . ? C205 C204 H204 119.3 . . ? C3B C204 H204 114.3 . . ? N21 C205 C204 123.4(4) . . ? N21 C205 H205 118.3 . . ? C204 C205 H205 118.3 . . ? C203 C206 C207 115.7(6) . . ? C203 C206 H20A 108.4 . . ? C207 C206 H20A 108.4 . . ? C203 C206 H20B 108.4 . . ? C207 C206 H20B 108.4 . . ? H20A C206 H20B 107.4 . . ? C208 C207 C206 115.4(6) . . ? C208 C207 H20C 108.4 . . ? C206 C207 H20C 108.4 . . ? C208 C207 H20D 108.4 . . ? C206 C207 H20D 108.4 . . ? H20C C207 H20D 107.5 . . ? C207 C208 C209 113.3(7) . . ? C207 C208 H20E 108.9 . . ? C209 C208 H20E 108.9 . . ? C207 C208 H20F 108.9 . . ? C209 C208 H20F 108.9 . . ? H20E C208 H20F 107.7 . . ? C210 C209 C208 113.1(6) . . ? C210 C209 H20G 109.0 . . ? C208 C209 H20G 109.0 . . ? C210 C209 H20H 109.0 . . ? C208 C209 H20H 109.0 . . ? H20G C209 H20H 107.8 . . ? C211 C210 C209 116.8(6) . . ? C211 C210 H21A 108.1 . . ? C209 C210 H21A 108.1 . . ? C211 C210 H21B 108.1 . . ? C209 C210 H21B 108.1 . . ? H21A C210 H21B 107.3 . . ? C212 C211 C215 112.9(5) . . ? C212 C211 C210 126.7(5) . . ? C215 C211 C210 120.4(6) . . ? C213 C212 C211 122.5(5) . . ? C213 C212 H212 118.8 . . ? C211 C212 H212 118.7 . . ? N22 C213 C212 124.9(5) . . ? N22 C213 H213 117.5 . . ? C212 C213 H213 117.5 . . ? N22 C214 C215 124.4(5) . . ? N22 C214 H214 117.8 . . ? C215 C214 H214 117.8 . . ? C214 C215 C211 121.6(5) . . ? C214 C215 H215 119.2 . . ? C211 C215 H215 119.2 . . ? C14B N22 C13B 116.4(6) . . ? C14B N22 C214 21.1(11) . . ? C13B N22 C214 135.8(7) . . ? C14B N22 C213 98.5(11) . . ? C13B N22 C213 27.4(9) . . ? C214 N22 C213 113.6(4) . . ? C14B N22 Cd2 131.9(15) . . ? C13B N22 Cd2 98.4(6) . . ? C214 N22 Cd2 121.7(4) . . ? C213 N22 Cd2 124.0(4) . . ? N21 C1B C2B 124.2(12) . . ? N21 C1B H1B 117.9 . . ? C2B C1B H1B 117.9 . . ? C1B C2B C3B 120.3(10) . . ? C1B C2B H2B 119.8 . . ? C3B C2B H2B 119.8 . . ? C2B C3B C6B 117.6(17) . . ? C2B C3B C204 115.8(11) . . ? C6B C3B C204 126.5(15) . . ? N21 C5B C204 123.2(7) . . ? C3B C6B C7B 119.0(19) . . ? C3B C6B H6B1 107.6 . . ? C7B C6B H6B1 107.6 . . ? C3B C6B H6B2 107.6 . . ? C7B C6B H6B2 107.6 . . ? H6B1 C6B H6B2 107.0 . . ? C8B C7B C6B 112.9(9) . . ? C8B C7B H7B1 109.0 . . ? C6B C7B H7B1 109.0 . . ? C8B C7B H7B2 109.0 . . ? C6B C7B H7B2 109.0 . . ? H7B1 C7B H7B2 107.8 . . ? C7B C8B C9B 114.6(8) . . ? C7B C8B H8B1 108.6 . . ? C9B C8B H8B1 108.6 . . ? C7B C8B H8B2 108.6 . . ? C9B C8B H8B2 108.6 . . ? H8B1 C8B H8B2 107.6 . . ? C10B C9B C8B 112.4(8) . . ? C10B C9B H9B1 109.1 . . ? C8B C9B H9B1 109.1 . . ? C10B C9B H9B2 109.1 . . ? C8B C9B H9B2 109.1 . . ? H9B1 C9B H9B2 107.8 . . ? C11B C10B C9B 117.1(8) . . ? C11B C10B H10I 108.0 . . ? C9B C10B H10I 108.0 . . ? C11B C10B H10J 108.0 . . ? C9B C10B H10J 108.0 . . ? H10I C10B H10J 107.3 . . ? C15B C11B C12B 124.9(14) . . ? C15B C11B C10B 110.7(14) . . ? C12B C11B C10B 124.4(9) . . ? C13B C12B C11B 120.9(10) . . ? C13B C12B H12B 119.6 . . ? C11B C12B H12B 119.6 . . ? N22 C13B C12B 113.9(9) . . ? N22 C13B H13B 123.1 . . ? C12B C13B H13B 123.1 . . ? N22 C14B C15B 126(3) . . ? N22 C14B H14B 117.2 . . ? C15B C14B H14B 117.2 . . ? C11B C15B C14B 106(2) . . ? C11B C15B H15B 127.0 . . ? C14B C15B H15B 127.0 . . ? C301 N31 C305 115.1(4) . . ? C301 N31 Cd4 124.8(4) . . ? C305 N31 Cd4 119.9(4) . . ? N31 C301 C302 124.0(5) . . ? N31 C301 H301 118.0 . . ? C302 C301 H301 118.0 . . ? C301 C302 C303 119.9(5) . . ? C301 C302 H302 120.0 . . ? C303 C302 H302 120.0 . . ? C304 C303 C302 116.6(4) . . ? C304 C303 C306 120.1(5) . . ? C302 C303 C306 122.8(5) . . ? C304 C303 C6C 121.1(15) . . ? C302 C303 C6C 114.6(15) . . ? C306 C303 C6C 34.1(7) . . ? C305 C304 C303 120.1(5) . . ? C305 C304 H304 120.0 . . ? C303 C304 H304 120.0 . . ? N31 C305 C304 124.3(5) . . ? N31 C305 H305 117.9 . . ? C304 C305 H305 117.9 . . ? C303 C306 C307 114.4(6) . . ? C303 C306 H30A 108.7 . . ? C307 C306 H30A 108.7 . . ? C303 C306 H30B 108.7 . . ? C307 C306 H30B 108.7 . . ? H30A C306 H30B 107.6 . . ? C308 C307 C306 114.9(6) . . ? C308 C307 H30C 108.5 . . ? C306 C307 H30C 108.5 . . ? C308 C307 H30D 108.5 . . ? C306 C307 H30D 108.5 . . ? H30C C307 H30D 107.5 . . ? C307 C308 C309 115.3(6) . . ? C307 C308 H30E 108.4 . . ? C309 C308 H30E 108.4 . . ? C307 C308 H30F 108.4 . . ? C309 C308 H30F 108.4 . . ? H30E C308 H30F 107.5 . . ? C10C C309 C308 121.9(9) . . ? C10C C309 C310 73.4(8) . . ? C308 C309 C310 117.2(7) . . ? C10C C309 H30G 123.4(15) . . ? C308 C309 H30G 108.0(7) . . ? C310 C309 H30G 107.4(7) . . ? C10C C309 H30H 33.8(12) . . ? C308 C309 H30H 107.7(7) . . ? C310 C309 H30H 107.1(7) . . ? H30G C309 H30H 109.4(14) . . ? C311 C310 C9C 119.9(8) . . ? C311 C310 C309 114.3(5) . . ? C9C C310 C309 69.7(12) . . ? C311 C310 H31A 109.3(7) . . ? C9C C310 H31A 38.1(15) . . ? C309 C310 H31A 107.2(7) . . ? C311 C310 H31B 109.5(7) . . ? C9C C310 H31B 126.9(14) . . ? C309 C310 H31B 107.4(7) . . ? H31A C310 H31B 108.9(14) . . ? C312 C311 C315 114.1(5) . . ? C312 C311 C310 125.0(5) . . ? C315 C311 C310 120.2(5) . . ? C313 C312 C311 122.1(6) . . ? C313 C312 H312 119.0 . . ? C311 C312 H312 119.0 . . ? N32 C313 C312 123.4(5) . . ? N32 C313 H313 118.3 . . ? C312 C313 H313 118.3 . . ? N32 C314 C315 123.9(5) . . ? N32 C314 H314 118.0 . . ? C315 C314 H314 118.0 . . ? C314 C315 C311 119.8(6) . . ? C314 C315 H315 120.1 . . ? C311 C315 H315 120.1 . . ? C13C N32 C313 21.6(9) . . ? C13C N32 C314 107.0(8) . . ? C313 N32 C314 114.7(5) . . ? C13C N32 C14C 115.5(6) . . ? C313 N32 C14C 100.8(7) . . ? C314 N32 C14C 60.0(8) . . ? C13C N32 Cd2 120.8(6) . 1_556 ? C313 N32 Cd2 124.2(4) . 1_556 ? C314 N32 Cd2 118.6(4) . 1_556 ? C14C N32 Cd2 119.1(5) . 1_556 ? C303 C6C C7C 95.5(15) . . ? C303 C6C H6C1 112.6 . . ? C7C C6C H6C1 112.6 . . ? C303 C6C H6C2 112.6 . . ? C7C C6C H6C2 112.6 . . ? H6C1 C6C H6C2 110.1 . . ? C8C C7C C6C 110.1(7) . . ? C8C C7C H7C1 109.6 . . ? C6C C7C H7C1 109.6 . . ? C8C C7C H7C2 109.6 . . ? C6C C7C H7C2 109.6 . . ? H7C1 C7C H7C2 108.2 . . ? C7C C8C C9C 113.9(7) . . ? C7C C8C H8C1 108.8 . . ? C9C C8C H8C1 108.8 . . ? C7C C8C H8C2 108.8 . . ? C9C C8C H8C2 108.8 . . ? H8C1 C8C H8C2 107.7 . . ? C310 C9C C8C 115.9(10) . . ? C310 C9C H31A 39.5(7) . . ? C8C C9C H31A 120(2) . . ? C310 C9C H9C1 108.3 . . ? C8C C9C H9C1 108.3 . . ? H31A C9C H9C1 70.2 . . ? C310 C9C H9C2 108.3 . . ? C8C C9C H9C2 108.3 . . ? H31A C9C H9C2 130.2 . . ? H9C1 C9C H9C2 107.4 . . ? C309 C10C C11C 122.0(11) . . ? C309 C10C H30H 40.7(10) . . ? C11C C10C H30H 134(2) . . ? C309 C10C H10K 106.8 . . ? C11C C10C H10K 106.8 . . ? H30H C10C H10K 118.9 . . ? C309 C10C H10L 106.8 . . ? C11C C10C H10L 106.8 . . ? H30H C10C H10L 66.1 . . ? H10K C10C H10L 106.7 . . ? C12C C11C C15C 116.4(5) . . ? C12C C11C C10C 121.4(5) . . ? C15C C11C C10C 121.6(5) . . ? C13C C12C C11C 120.9(7) . . ? C13C C12C H12C 119.5 . . ? C11C C12C H12C 119.5 . . ? N32 C13C C12C 123.7(7) . . ? N32 C13C H13C 118.1 . . ? C12C C13C H13C 118.1 . . ? N32 C14C C15C 124.4(6) . . ? N32 C14C H14C 117.8 . . ? C15C C14C H14C 117.8 . . ? C14C C15C C11C 119.0(6) . . ? C14C C15C H15C 120.5 . . ? C11C C15C H15C 120.5 . . ? C401 N41 C405 115.9(4) . . ? C401 N41 Cd2 119.1(3) . . ? C405 N41 Cd2 125.0(4) . . ? N41 C401 C402 124.1(5) . . ? N41 C401 H401 117.9 . . ? C402 C401 H401 117.9 . . ? C401 C402 C403 119.4(5) . . ? C401 C402 H402 120.3 . . ? C403 C402 H402 120.3 . . ? C404 C403 C402 117.3(4) . . ? C404 C403 C406 122.0(5) . . ? C402 C403 C406 120.6(4) . . ? C403 C404 C405 120.0(5) . . ? C403 C404 H404 120.0 . . ? C405 C404 H404 120.0 . . ? N41 C405 C404 123.2(5) . . ? N41 C405 H405 118.4 . . ? C404 C405 H405 118.4 . . ? C403 C406 C407 113.9(4) . . ? C403 C406 H40A 108.8 . . ? C407 C406 H40A 108.8 . . ? C403 C406 H40B 108.8 . . ? C407 C406 H40B 108.8 . . ? H40A C406 H40B 107.7 . . ? C408 C407 C406 111.7(4) . . ? C408 C407 H40C 109.3 . . ? C406 C407 H40C 109.3 . . ? C408 C407 H40D 109.3 . . ? C406 C407 H40D 109.3 . . ? H40C C407 H40D 107.9 . . ? C407 C408 C409 113.9(4) . . ? C407 C408 H40E 108.8 . . ? C409 C408 H40E 108.8 . . ? C407 C408 H40F 108.8 . . ? C409 C408 H40F 108.8 . . ? H40E C408 H40F 107.7 . . ? C410 C409 C408 111.3(4) . . ? C410 C409 H40G 109.4 . . ? C408 C409 H40G 109.4 . . ? C410 C409 H40H 109.4 . . ? C408 C409 H40H 109.4 . . ? H40G C409 H40H 108.0 . . ? C411 C410 C409 114.3(4) . . ? C411 C410 H41A 108.7 . . ? C409 C410 H41A 108.7 . . ? C411 C410 H41B 108.7 . . ? C409 C410 H41B 108.7 . . ? H41A C410 H41B 107.6 . . ? C412 C411 C415 116.1(4) . . ? C412 C411 C410 124.2(4) . . ? C415 C411 C410 119.7(4) . . ? C413 C412 C411 120.2(4) . . ? C413 C412 H412 119.9 . . ? C411 C412 H412 119.9 . . ? N42 C413 C412 124.0(4) . . ? N42 C413 H413 118.0 . . ? C412 C413 H413 118.0 . . ? N42 C414 C415 123.7(4) . . ? N42 C414 H414 118.2 . . ? C415 C414 H414 118.2 . . ? C414 C415 C411 119.8(4) . . ? C414 C415 H415 120.1 . . ? C411 C415 H415 120.1 . . ? C413 N42 C414 116.2(4) . . ? C413 N42 Cd3 123.6(3) . . ? C414 N42 Cd3 120.2(3) . . ? C5E N51 C501 107.3(7) . . ? C5E N51 C505 8.3(7) . . ? C501 N51 C505 115.4(5) . . ? C5E N51 C1E 118.6(9) . . ? C501 N51 C1E 16.3(8) . . ? C505 N51 C1E 126.9(7) . . ? C5E N51 Cd3 128.6(7) . . ? C501 N51 Cd3 124.0(4) . . ? C505 N51 Cd3 120.6(4) . . ? C1E N51 Cd3 111.4(6) . . ? N51 C501 C502 123.8(6) . . ? N51 C501 H501 118.1 . . ? C502 C501 H501 118.1 . . ? C501 C502 C503 120.1(5) . . ? C501 C502 H502 119.9 . . ? C503 C502 H502 119.9 . . ? C504 C503 C502 117.0(5) . . ? C504 C503 C506 122.1(6) . . ? C502 C503 C506 120.8(6) . . ? C503 C504 C505 119.9(6) . . ? C503 C504 H504 120.0 . . ? C505 C504 H504 120.0 . . ? N51 C505 C504 123.8(6) . . ? N51 C505 H505 118.1 . . ? C504 C505 H505 118.1 . . ? C503 C506 C507 112.2(6) . . ? C503 C506 H50A 109.2 . . ? C507 C506 H50A 109.2 . . ? C503 C506 H50B 109.2 . . ? C507 C506 H50B 109.2 . . ? H50A C506 H50B 107.9 . . ? C508 C507 C506 110.6(7) . . ? C508 C507 H50C 109.5 . . ? C506 C507 H50C 109.5 . . ? C508 C507 H50D 109.5 . . ? C506 C507 H50D 109.5 . . ? H50C C507 H50D 108.1 . . ? C507 C508 C509 113.2(7) . . ? C507 C508 H50E 108.9 . . ? C509 C508 H50E 108.9 . . ? C507 C508 H50F 108.9 . . ? C509 C508 H50F 108.9 . . ? H50E C508 H50F 107.8 . . ? C508 C509 C510 110.2(7) . . ? C508 C509 H50G 109.6 . . ? C510 C509 H50G 109.6 . . ? C508 C509 H50H 109.6 . . ? C510 C509 H50H 109.6 . . ? H50G C509 H50H 108.1 . . ? C511 C510 C509 115.9(6) . . ? C511 C510 H51A 108.3 . . ? C509 C510 H51A 108.3 . . ? C511 C510 H51B 108.3 . . ? C509 C510 H51B 108.3 . . ? H51A C510 H51B 107.4 . . ? C512 C511 C515 115.1(5) . . ? C512 C511 C510 121.7(5) . . ? C515 C511 C510 122.8(5) . . ? C513 C512 C511 121.0(5) . . ? C513 C512 H512 119.5 . . ? C511 C512 H512 119.5 . . ? N52 C513 C512 124.0(5) . . ? N52 C513 H513 118.0 . . ? C512 C513 H513 118.0 . . ? N52 C514 C515 123.7(5) . . ? N52 C514 H514 118.1 . . ? C515 C514 H514 118.1 . . ? C11E C515 C514 115.6(8) . . ? C11E C515 C14E 127.0(6) . . ? C514 C515 C14E 20.8(8) . . ? C11E C515 C511 45.9(6) . . ? C514 C515 C511 119.2(5) . . ? C14E C515 C511 112.5(6) . . ? C11E C515 H515 105.1 . . ? C514 C515 H515 120.4 . . ? C14E C515 H515 123.2 . . ? C511 C515 H515 120.4 . . ? C514 N52 C513 116.0(5) . . ? C514 N52 C14E 21.6(8) . . ? C513 N52 C14E 106.9(7) . . ? C514 N52 C13E 100.7(7) . . ? C513 N52 C13E 53.7(8) . . ? C14E N52 C13E 112.0(6) . . ? C514 N52 Cd1 123.2(4) . . ? C513 N52 Cd1 120.2(4) . . ? C14E N52 Cd1 124.9(6) . . ? C13E N52 Cd1 118.1(5) . . ? C2E C1E N51 120.7(10) . . ? C2E C1E H1E 119.6 . . ? N51 C1E H1E 119.6 . . ? C1E C2E C3E 120.2(9) . . ? C1E C2E H2E 119.9 . . ? C3E C2E H2E 119.9 . . ? C4E C3E C2E 116.9(6) . . ? C4E C3E C6E 121.2(7) . . ? C2E C3E C6E 121.9(7) . . ? C3E C4E C5E 120.1(9) . . ? C3E C4E H4E 119.9 . . ? C5E C4E H4E 119.9 . . ? N51 C5E C4E 123.5(11) . . ? N51 C5E H5E 118.2 . . ? C4E C5E H5E 118.2 . . ? C3E C6E C7E 114.1(7) . . ? C3E C6E H6E1 108.7 . . ? C7E C6E H6E1 108.7 . . ? C3E C6E H6E2 108.7 . . ? C7E C6E H6E2 108.7 . . ? H6E1 C6E H6E2 107.6 . . ? C8E C7E C6E 113.2(8) . . ? C8E C7E H7E1 108.9 . . ? C6E C7E H7E1 108.9 . . ? C8E C7E H7E2 108.9 . . ? C6E C7E H7E2 108.9 . . ? H7E1 C7E H7E2 107.8 . . ? C7E C8E C9E 113.3(8) . . ? C7E C8E H8E1 108.9 . . ? C9E C8E H8E1 108.9 . . ? C7E C8E H8E2 108.9 . . ? C9E C8E H8E2 108.9 . . ? H8E1 C8E H8E2 107.7 . . ? C8E C9E C10E 112.7(9) . . ? C8E C9E H9E1 109.0 . . ? C10E C9E H9E1 109.0 . . ? C8E C9E H9E2 109.0 . . ? C10E C9E H9E2 109.0 . . ? H9E1 C9E H9E2 107.8 . . ? C11E C10E C9E 117.0(8) . . ? C11E C10E H10K 108.0 . . ? C9E C10E H10K 108.0 . . ? C11E C10E H10L 108.0 . . ? C9E C10E H10L 108.0 . . ? H10K C10E H10L 107.3 . . ? C515 C11E C12E 110.1(8) . . ? C515 C11E C10E 108.9(10) . . ? C12E C11E C10E 141.0(10) . . ? C11E C12E C13E 126.6(11) . . ? C11E C12E H12E 116.7 . . ? C13E C12E H12E 116.7 . . ? C12E C13E N52 123.6(8) . . ? C12E C13E H13E 118.2 . . ? N52 C13E H13E 118.2 . . ? N52 C14E C515 120.5(6) . . ? N52 C14E H14E 119.7 . . ? C515 C14E H14E 119.7 . . ? C601 N61 C605 114.5(5) . . ? C601 N61 C1F 39.8(7) . . ? C605 N61 C1F 79.6(7) . . ? C601 N61 C5F 113.0(7) . . ? C605 N61 C5F 60.5(8) . . ? C1F N61 C5F 112.2(8) . . ? C601 N61 Cd3 117.7(4) . . ? C605 N61 Cd3 124.7(4) . . ? C1F N61 Cd3 136.2(6) . . ? C5F N61 Cd3 111.5(5) . . ? N61 C601 C602 124.8(5) . . ? N61 C601 H601 117.6 . . ? C602 C601 H601 117.6 . . ? C601 C602 C603 120.0(5) . . ? C601 C602 H602 120.0 . . ? C603 C602 H602 120.0 . . ? C604 C603 C602 115.8(5) . . ? C604 C603 C606 121.5(6) . . ? C602 C603 C606 122.7(6) . . ? C603 C604 C605 121.0(6) . . ? C603 C604 H604 119.5 . . ? C605 C604 H604 119.5 . . ? N61 C605 C604 123.5(5) . . ? N61 C605 H605 118.3 . . ? C604 C605 H605 118.3 . . ? C603 C606 C607 117.2(6) . . ? C603 C606 H60A 108.0 . . ? C607 C606 H60A 108.0 . . ? C603 C606 H60B 108.0 . . ? C607 C606 H60B 108.0 . . ? H60A C606 H60B 107.2 . . ? C608 C607 C606 116.7(7) . . ? C608 C607 H60C 108.1 . . ? C606 C607 H60C 108.1 . . ? C608 C607 H60D 108.1 . . ? C606 C607 H60D 108.1 . . ? H60C C607 H60D 107.3 . . ? C607 C608 C609 114.7(7) . . ? C607 C608 H60E 108.6 . . ? C609 C608 H60E 108.6 . . ? C607 C608 H60F 108.6 . . ? C609 C608 H60F 108.6 . . ? H60E C608 H60F 107.6 . . ? C610 C609 C608 112.1(7) . . ? C610 C609 H60G 109.2 . . ? C608 C609 H60G 109.2 . . ? C610 C609 H60H 109.2 . . ? C608 C609 H60H 109.2 . . ? H60G C609 H60H 107.9 . . ? C9F C610 C611 110.0(12) . . ? C9F C610 C609 14(2) . . ? C611 C610 C609 117.3(5) . . ? C9F C610 H61A 121.6 . . ? C611 C610 H61A 108.0 . . ? C609 C610 H61A 108.0 . . ? C9F C610 H61B 101.3 . . ? C611 C610 H61B 108.0 . . ? C609 C610 H61B 108.0 . . ? H61A C610 H61B 107.2 . . ? C9F C610 H61X 109.7 . . ? C611 C610 H61X 109.7 . . ? C609 C610 H61X 114.7 . . ? H61A C610 H61X 97.0 . . ? H61B C610 H61X 10.5 . . ? C9F C610 H61Y 109.7 . . ? C611 C610 H61Y 109.7 . . ? C609 C610 H61Y 96.1 . . ? H61A C610 H61Y 13.4 . . ? H61B C610 H61Y 117.9 . . ? H61X C610 H61Y 108.2 . . ? C612 C611 C615 116.0(4) . . ? C612 C611 C610 125.9(5) . . ? C615 C611 C610 117.9(5) . . ? C613 C612 C611 120.1(5) . . ? C613 C612 H612 120.0 . . ? C611 C612 H612 120.0 . . ? N62 C613 C612 123.5(5) . . ? N62 C613 H613 118.2 . . ? C612 C613 H613 118.2 . . ? N62 C614 C615 123.6(5) . . ? N62 C614 H614 118.2 . . ? C615 C614 H614 118.2 . . ? C614 C615 C611 120.1(5) . . ? C614 C615 H615 120.0 . . ? C611 C615 H615 120.0 . . ? C613 N62 C614 116.7(4) . . ? C613 N62 Cd1 124.1(4) . 1_556 ? C614 N62 Cd1 117.7(4) . 1_556 ? N61 C1F C2F 125.1(8) . . ? N61 C1F H1F 117.4 . . ? C2F C1F H1F 117.4 . . ? C1F C2F C3F 121.0(9) . . ? C1F C2F H2F 119.5 . . ? C3F C2F H2F 119.5 . . ? C4F C3F C2F 116.9(6) . . ? C4F C3F C6F 121.4(7) . . ? C2F C3F C6F 121.7(7) . . ? C3F C4F C5F 118.8(8) . . ? C3F C4F H4F 120.6 . . ? C5F C4F H4F 120.6 . . ? N61 C5F C4F 125.9(8) . . ? N61 C5F H5F 117.0 . . ? C4F C5F H5F 117.0 . . ? C3F C6F C7F 115.0(9) . . ? C3F C6F H6F1 108.5 . . ? C7F C6F H6F1 108.5 . . ? C3F C6F H6F2 108.5 . . ? C7F C6F H6F2 108.5 . . ? H6F1 C6F H6F2 107.5 . . ? C8F C7F C6F 113.1(9) . . ? C8F C7F H7F1 109.0 . . ? C6F C7F H7F1 109.0 . . ? C8F C7F H7F2 109.0 . . ? C6F C7F H7F2 109.0 . . ? H7F1 C7F H7F2 107.8 . . ? C7F C8F C9F 113.9(10) . . ? C7F C8F H8F1 108.8 . . ? C9F C8F H8F1 108.8 . . ? C7F C8F H8F2 108.8 . . ? C9F C8F H8F2 108.8 . . ? H8F1 C8F H8F2 107.7 . . ? C610 C9F C8F 105(4) . . ? C610 C9F H9F1 110.7 . . ? C8F C9F H9F1 110.7 . . ? C610 C9F H9F2 110.7 . . ? C8F C9F H9F2 110.7 . . ? H9F1 C9F H9F2 108.8 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O25 H1O O23 0.88(2) 2.55(8) 3.219(8) 133(9) 1_545 O25 H1O O24 0.88(2) 2.33(4) 3.182(7) 162(8) 1_545 O25 H2O O10 0.87(2) 2.62(5) 3.418(9) 153(10) 2_675 O25 H2O O10 0.87(2) 2.62(5) 3.418(9) 153(10) 2_675 _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.185 _refine_diff_density_min -1.098 _refine_diff_density_rms 0.099 data_s92-6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H40 Cd N6 O6' _chemical_formula_weight 717.10 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 tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 19.3470(10) _cell_length_b 19.3470(10) _cell_length_c 17.7404(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6640.3(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description pyramid _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.435 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2960 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9011 _exptl_absorpt_correction_T_max 0.9011 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 22616 _diffrn_reflns_av_R_equivalents 0.1071 _diffrn_reflns_av_sigmaI/netI 0.0916 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.26 _reflns_number_total 3004 _reflns_number_gt 1133 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0550P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.00037(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3004 _refine_ls_number_parameters 207 _refine_ls_number_restraints 67 _refine_ls_R_factor_all 0.1707 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1399 _refine_ls_wR_factor_gt 0.1197 _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_restrained_S_all 1.045 _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 0.5000 0.2500 0.12691(3) 0.0794(3) Uani 1 2 d S . . O1 O 0.3791(3) 0.2806(3) 0.1526(3) 0.134(2) Uani 1 1 d . . . O2 O 0.3032(3) 0.3502(3) 0.1147(3) 0.136(2) Uani 1 1 d . . . O3 O 0.4052(3) 0.3604(4) 0.0758(3) 0.144(2) Uani 1 1 d . . . N1 N 0.5520(3) 0.3174(3) 0.0313(3) 0.0783(15) Uani 1 1 d . . . N3 N 0.3614(4) 0.3312(4) 0.1141(4) 0.0995(19) Uani 1 1 d . . . C1 C 0.5489(3) 0.3858(4) 0.0282(4) 0.086(2) Uani 1 1 d . . . H1 H 0.5279 0.4081 0.0686 0.10(2) Uiso 1 1 calc R . . C2 C 0.5733(3) 0.4265(4) -0.0283(4) 0.086(2) Uani 1 1 d . . . H2 H 0.5685 0.4743 -0.0265 0.16(3) Uiso 1 1 calc R . . C3 C 0.6056(3) 0.3944(4) -0.0886(4) 0.084(2) Uani 1 1 d D C . C4 C 0.6106(3) 0.3244(4) -0.0870(4) 0.091(2) Uani 1 1 d . . . H4 H 0.6319 0.3011 -0.1265 0.075(18) Uiso 1 1 calc R . . C5 C 0.5843(3) 0.2881(4) -0.0272(4) 0.087(2) Uani 1 1 d . . . H5 H 0.5893 0.2403 -0.0273 0.11(3) Uiso 1 1 calc R . . C6 C 0.6324(4) 0.4365(4) -0.1542(3) 0.106(2) Uani 1 1 d D . . H6A H 0.6128 0.4180 -0.2004 0.127 Uiso 0.50 1 calc PR A 1 H6B H 0.6161 0.4836 -0.1488 0.127 Uiso 0.50 1 calc PR A 1 H6C H 0.6475 0.4048 -0.1933 0.127 Uiso 0.50 1 calc PR A 2 H6D H 0.5944 0.4632 -0.1746 0.127 Uiso 0.50 1 calc PR A 2 C11 C 0.9315(4) 0.5333(4) -0.0903(4) 0.117(3) Uani 1 1 d D . . H11A H 0.9554 0.4901 -0.0997 0.141 Uiso 0.50 1 calc PR B 1 H11B H 0.9527 0.5539 -0.0461 0.141 Uiso 0.50 1 calc PR B 1 H11C H 0.9746 0.5117 -0.0755 0.141 Uiso 0.50 1 calc PR B 2 H11D H 0.9160 0.5614 -0.0483 0.141 Uiso 0.50 1 calc PR B 2 C12 C 0.9458(4) 0.5803(4) -0.1559(4) 0.086(2) Uani 1 1 d D . . C13 C 0.9923(4) 0.5631(4) -0.2118(4) 0.091(2) Uani 1 1 d . . . H13 H 1.0148 0.5207 -0.2100 0.09(2) Uiso 1 1 calc R C . C14 C 1.0056(4) 0.6075(4) -0.2698(4) 0.087(2) Uani 1 1 d . . . H14 H 1.0381 0.5944 -0.3058 0.08(2) Uiso 1 1 calc R . . C15 C 0.9291(4) 0.6837(4) -0.2251(4) 0.105(2) Uani 1 1 d . . . H15 H 0.9055 0.7254 -0.2290 0.10(2) Uiso 1 1 calc R . . C16 C 0.9142(4) 0.6417(5) -0.1648(4) 0.104(2) Uani 1 1 d . . . H16 H 0.8818 0.6560 -0.1294 0.10(2) Uiso 1 1 calc R C . N2 N 0.9746(3) 0.6686(3) -0.2777(3) 0.0796(16) Uani 1 1 d . . . C7 C 0.7090(5) 0.4377(9) -0.1621(7) 0.168(7) Uiso 0.50 1 d PD C 1 H71 H 0.7227 0.3931 -0.1820 0.202 Uiso 0.50 1 calc PR C 1 H72 H 0.7198 0.4717 -0.2006 0.202 Uiso 0.50 1 calc PR C 1 C8 C 0.7538(5) 0.4520(10) -0.0985(9) 0.166(5) Uiso 0.50 1 d PD C 1 H8A H 0.7523 0.4131 -0.0642 0.200 Uiso 0.50 1 calc PR C 1 H8B H 0.7363 0.4921 -0.0719 0.200 Uiso 0.50 1 calc PR C 1 C9 C 0.8274(5) 0.4652(9) -0.1204(11) 0.198(7) Uiso 0.50 1 d PD C 1 H9A H 0.8532 0.4223 -0.1177 0.238 Uiso 0.50 1 calc PR C 1 H9B H 0.8291 0.4816 -0.1720 0.238 Uiso 0.50 1 calc PR C 1 C10 C 0.8595(5) 0.5165(7) -0.0708(7) 0.138(6) Uiso 0.50 1 d PD C 1 H10A H 0.8582 0.4993 -0.0194 0.166 Uiso 0.50 1 calc PR C 1 H10B H 0.8323 0.5586 -0.0725 0.166 Uiso 0.50 1 calc PR C 1 C7' C 0.6901(5) 0.4844(5) -0.1371(6) 0.092(4) Uiso 0.50 1 d PD C 2 H7'A H 0.6954 0.5159 -0.1793 0.110 Uiso 0.50 1 calc PR C 2 H7'B H 0.6774 0.5117 -0.0935 0.110 Uiso 0.50 1 calc PR C 2 C8' C 0.7578(5) 0.4517(8) -0.1221(11) 0.166(5) Uiso 0.50 1 d PD C 2 H8'1 H 0.7688 0.4191 -0.1619 0.200 Uiso 0.50 1 calc PR C 2 H8'2 H 0.7564 0.4269 -0.0746 0.200 Uiso 0.50 1 calc PR C 2 C9' C 0.8115(4) 0.5075(7) -0.1189(11) 0.198(7) Uiso 0.50 1 d PD C 2 H9'1 H 0.8126 0.5320 -0.1667 0.238 Uiso 0.50 1 calc PR C 2 H9'2 H 0.7995 0.5404 -0.0798 0.238 Uiso 0.50 1 calc PR C 2 C10' C 0.8795(5) 0.4780(6) -0.1033(8) 0.166(7) Uiso 0.50 1 d PD C 2 H10C H 0.8939 0.4497 -0.1456 0.199 Uiso 0.50 1 calc PR C 2 H10D H 0.8768 0.4487 -0.0591 0.199 Uiso 0.50 1 calc PR C 2 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 0.0973(6) 0.0752(6) 0.0657(4) 0.000 0.000 -0.0025(4) O1 0.136(5) 0.125(5) 0.142(5) -0.002(4) -0.028(4) 0.029(4) O2 0.095(4) 0.120(5) 0.193(6) 0.000(4) -0.014(4) 0.021(4) O3 0.122(5) 0.205(7) 0.105(4) 0.002(4) 0.010(3) -0.038(5) N1 0.096(4) 0.066(4) 0.074(3) -0.005(3) 0.004(3) -0.003(3) N3 0.088(5) 0.118(6) 0.093(5) -0.012(4) -0.021(5) 0.008(5) C1 0.101(6) 0.082(6) 0.075(5) -0.011(4) 0.003(4) -0.003(5) C2 0.104(6) 0.077(6) 0.078(5) 0.004(4) 0.006(4) 0.002(4) C3 0.095(6) 0.085(6) 0.071(4) 0.007(4) -0.004(4) -0.020(5) C4 0.103(6) 0.095(6) 0.075(5) -0.008(5) 0.019(4) -0.005(5) C5 0.096(6) 0.079(6) 0.086(5) -0.011(4) 0.005(4) 0.009(4) C6 0.120(7) 0.115(6) 0.083(4) 0.004(5) 0.011(5) -0.006(5) C11 0.124(7) 0.112(6) 0.115(5) 0.019(5) 0.006(5) -0.031(5) C12 0.106(6) 0.087(6) 0.067(4) 0.006(4) -0.005(4) -0.020(5) C13 0.106(6) 0.079(6) 0.087(5) 0.014(4) -0.003(4) 0.009(5) C14 0.100(6) 0.088(6) 0.072(4) 0.005(4) 0.011(4) 0.004(5) C15 0.136(7) 0.091(6) 0.086(5) 0.001(5) 0.021(5) 0.029(6) C16 0.137(7) 0.095(7) 0.080(5) 0.001(5) 0.028(5) -0.005(5) N2 0.109(5) 0.060(4) 0.070(3) -0.004(3) 0.002(3) 0.007(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 N2 2.363(5) 2_665 ? Cd1 N2 2.363(5) 5_445 ? Cd1 N1 2.364(5) 6_554 ? Cd1 N1 2.364(5) . ? Cd1 O1 2.455(6) . ? Cd1 O1 2.455(6) 6_554 ? O1 N3 1.242(8) . ? O2 N3 1.185(7) . ? O3 N3 1.225(7) . ? N1 C1 1.326(7) . ? N1 C5 1.338(7) . ? C1 C2 1.360(8) . ? C2 C3 1.386(8) . ? C3 C4 1.359(8) . ? C3 C6 1.512(8) . ? C4 C5 1.369(8) . ? C6 C7' 1.483(7) . ? C6 C7 1.489(7) . ? C11 C10 1.473(7) . ? C11 C10' 1.486(7) . ? C11 C12 1.501(9) . ? C12 C16 1.345(9) . ? C12 C13 1.380(8) . ? C13 C14 1.366(7) . ? C14 N2 1.334(7) . ? C15 N2 1.315(7) . ? C15 C16 1.375(8) . ? N2 Cd1 2.363(5) 5_554 ? C7 C8 1.448(8) . ? C8 C9 1.497(8) . ? C9 C10 1.464(8) . ? C7' C8' 1.477(8) . ? C8' C9' 1.500(8) . ? C9' C10' 1.462(8) . ? 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 N2 88.5(2) 2_665 5_445 ? N2 Cd1 N1 165.87(19) 2_665 6_554 ? N2 Cd1 N1 93.34(18) 5_445 6_554 ? N2 Cd1 N1 93.34(18) 2_665 . ? N2 Cd1 N1 165.87(19) 5_445 . ? N1 Cd1 N1 88.3(2) 6_554 . ? N2 Cd1 O1 84.5(2) 2_665 . ? N2 Cd1 O1 80.2(2) 5_445 . ? N1 Cd1 O1 82.03(18) 6_554 . ? N1 Cd1 O1 113.9(2) . . ? N2 Cd1 O1 80.2(2) 2_665 6_554 ? N2 Cd1 O1 84.5(2) 5_445 6_554 ? N1 Cd1 O1 113.9(2) 6_554 6_554 ? N1 Cd1 O1 82.03(18) . 6_554 ? O1 Cd1 O1 158.6(3) . 6_554 ? N3 O1 Cd1 110.5(5) . . ? C1 N1 C5 114.3(6) . . ? C1 N1 Cd1 124.1(5) . . ? C5 N1 Cd1 121.5(5) . . ? O2 N3 O3 121.4(9) . . ? O2 N3 O1 120.0(8) . . ? O3 N3 O1 118.6(8) . . ? N1 C1 C2 126.4(7) . . ? C1 C2 C3 117.8(7) . . ? C4 C3 C2 117.6(7) . . ? C4 C3 C6 121.9(7) . . ? C2 C3 C6 120.5(7) . . ? C3 C4 C5 120.1(7) . . ? N1 C5 C4 123.9(7) . . ? C7' C6 C7 42.2(8) . . ? C7' C6 C3 115.9(6) . . ? C7 C6 C3 115.0(7) . . ? C10 C11 C10' 40.3(8) . . ? C10 C11 C12 119.3(7) . . ? C10' C11 C12 116.1(7) . . ? C16 C12 C13 115.1(7) . . ? C16 C12 C11 122.8(7) . . ? C13 C12 C11 122.1(7) . . ? C14 C13 C12 120.9(7) . . ? N2 C14 C13 123.5(7) . . ? N2 C15 C16 124.1(8) . . ? C12 C16 C15 121.3(8) . . ? C15 N2 C14 115.1(6) . . ? C15 N2 Cd1 120.0(5) . 5_554 ? C14 N2 Cd1 124.9(5) . 5_554 ? C8 C7 C6 121.8(10) . . ? C7 C8 C9 113.6(11) . . ? C10 C9 C8 111.3(10) . . ? C9 C10 C11 114.2(9) . . ? C8' C7' C6 115.9(8) . . ? C7' C8' C9' 108.2(9) . . ? C10' C9' C8' 110.5(10) . . ? C9' C10' C11 111.0(9) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.26 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.572 _refine_diff_density_min -0.457 _refine_diff_density_rms 0.061