# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H25 Cd2 N8 O6' _chemical_formula_weight 902.45 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 10.5251(7) _cell_length_b 11.6823(7) _cell_length_c 15.5758(8) _cell_angle_alpha 110.077(3) _cell_angle_beta 92.702(4) _cell_angle_gamma 109.083(4) _cell_volume 1672.30(17) _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 BLOCK _exptl_crystal_colour GREEN _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.792 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 894 _exptl_absorpt_coefficient_mu 1.334 _exptl_absorpt_correction_type EMPIRICAL _exptl_absorpt_correction_T_min 0.830 _exptl_absorpt_correction_T_max 0.875 _exptl_absorpt_process_details SADABS _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 9.00cm _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 8152 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0354 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 23.31 _reflns_number_total 4808 _reflns_number_gt 4119 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMAR' _computing_cell_refinement 'Bruker SMAR' _computing_data_reduction 'Bruker SMAR' _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^)+(0.0409P)^2^+0.6338P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4808 _refine_ls_number_parameters 478 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0330 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0723 _refine_ls_wR_factor_gt 0.0667 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 0.18657(2) 0.56872(2) 0.095813(16) 0.03032(10) Uani 1 1 d . . . Cd2 Cd 0.15523(2) 0.59398(2) 0.362611(16) 0.03021(10) Uani 1 1 d . . . O1 O -0.1243(3) 0.9311(3) 0.4135(2) 0.0601(8) Uani 1 1 d . . . O2 O 0.2273(3) 0.7416(2) 0.23110(17) 0.0412(6) Uani 1 1 d . . . O3 O -0.3498(3) 0.2294(3) -0.04356(18) 0.0559(8) Uani 1 1 d . . . O4 O 0.0927(2) 0.4403(2) 0.22162(17) 0.0409(6) Uani 1 1 d . . . O5 O -0.0216(3) 0.6070(3) 0.4504(2) 0.0513(7) Uani 1 1 d . . . O6 O 0.1265(3) 0.4551(3) 0.44361(18) 0.0443(6) Uani 1 1 d . . . N1 N -0.0203(3) 0.7855(3) 0.3682(2) 0.0424(8) Uani 1 1 d . . . H01A H -0.0700 0.7435 0.3980 0.051 Uiso 1 1 calc R . . N2 N 0.0699(3) 0.7314(3) 0.3221(2) 0.0367(7) Uani 1 1 d . . . N3 N -0.1425(3) 0.3814(3) 0.0269(2) 0.0386(7) Uani 1 1 d . . . N4 N -0.0272(3) 0.4376(3) 0.0976(2) 0.0360(7) Uani 1 1 d . . . N5 N 0.2101(3) 0.3601(3) 0.0206(2) 0.0434(8) Uani 1 1 d . . . N6 N 0.4085(3) 0.5824(3) 0.1344(2) 0.0404(8) Uani 1 1 d . . . N7 N 0.3220(3) 0.7782(3) 0.4774(2) 0.0352(7) Uani 1 1 d . . . N8 N 0.3724(3) 0.5705(3) 0.3667(2) 0.0354(7) Uani 1 1 d . . . C1 C -0.1501(4) 0.2641(4) 0.2522(3) 0.0541(11) Uani 1 1 d . . . H1A H -0.0743 0.3015 0.2994 0.065 Uiso 1 1 calc R . . C2 C -0.2670(5) 0.1759(5) 0.2584(4) 0.0755(16) Uani 1 1 d . . . H2A H -0.2717 0.1554 0.3111 0.091 Uiso 1 1 calc R . . C3 C -0.3804(5) 0.1154(5) 0.1869(4) 0.0680(14) Uani 1 1 d . . . H3A H -0.4589 0.0532 0.1915 0.082 Uiso 1 1 calc R . . C4 C -0.3770(4) 0.1467(4) 0.1107(3) 0.0467(10) Uani 1 1 d . . . H4A H -0.4530 0.1062 0.0633 0.056 Uiso 1 1 calc R . . C5 C -0.2583(3) 0.2405(3) 0.1034(2) 0.0343(8) Uani 1 1 d . . . C6 C -0.1436(3) 0.2988(3) 0.1745(2) 0.0339(8) Uani 1 1 d . . . C7 C -0.2517(4) 0.2822(4) 0.0249(2) 0.0366(9) Uani 1 1 d . . . C8 C -0.0232(3) 0.3952(3) 0.1652(2) 0.0319(8) Uani 1 1 d . . . C9 C 0.2107(4) 0.9718(4) 0.2153(3) 0.0474(10) Uani 1 1 d . . . H9A H 0.2637 0.9333 0.1781 0.057 Uiso 1 1 calc R . . C10 C 0.2096(5) 1.0907(4) 0.2196(4) 0.0675(14) Uani 1 1 d . . . H10A H 0.2617 1.1331 0.1852 0.081 Uiso 1 1 calc R . . C11 C 0.1290(5) 1.1486(5) 0.2765(4) 0.0767(16) Uani 1 1 d . . . H11A H 0.1303 1.2303 0.2805 0.092 Uiso 1 1 calc R . . C12 C 0.0496(5) 1.0867(4) 0.3255(4) 0.0636(13) Uani 1 1 d . . . H12A H -0.0036 1.1254 0.3623 0.076 Uiso 1 1 calc R . . C13 C 0.0484(4) 0.9644(4) 0.3203(3) 0.0441(10) Uani 1 1 d . . . C14 C 0.1312(4) 0.9083(4) 0.2676(3) 0.0395(9) Uani 1 1 d . . . C15 C 0.1406(3) 0.7875(3) 0.2709(2) 0.0297(8) Uani 1 1 d . . . C16 C -0.0380(4) 0.8953(4) 0.3712(3) 0.0410(9) Uani 1 1 d . . . C17 C 0.1053(5) 0.2492(4) -0.0315(3) 0.0625(13) Uani 1 1 d . . . H17A H 0.0215 0.2547 -0.0465 0.075 Uiso 1 1 calc R . . C18 C 0.1163(5) 0.1299(5) -0.0630(4) 0.0785(16) Uani 1 1 d . . . H18A H 0.0409 0.0550 -0.0971 0.094 Uiso 1 1 calc R . . C19 C 0.2401(6) 0.1218(5) -0.0438(4) 0.0920(19) Uani 1 1 d . . . H19A H 0.2507 0.0412 -0.0649 0.110 Uiso 1 1 calc R . . C20 C 0.3495(5) 0.2349(5) 0.0074(4) 0.0756(15) Uani 1 1 d . . . H20A H 0.4353 0.2317 0.0195 0.091 Uiso 1 1 calc R . . C21 C 0.3309(4) 0.3523(4) 0.0405(3) 0.0410(9) Uani 1 1 d . . . C22 C 0.4431(4) 0.4779(4) 0.0991(2) 0.0379(9) Uani 1 1 d . . . C23 C 0.5766(4) 0.4856(5) 0.1170(3) 0.0559(12) Uani 1 1 d . . . H23A H 0.5992 0.4120 0.0908 0.067 Uiso 1 1 calc R . . C24 C 0.6753(4) 0.6027(5) 0.1737(3) 0.0632(13) Uani 1 1 d . . . H24A H 0.7648 0.6088 0.1874 0.076 Uiso 1 1 calc R . . C25 C 0.6402(5) 0.7101(5) 0.2098(3) 0.0703(15) Uani 1 1 d . . . H25A H 0.7052 0.7907 0.2481 0.084 Uiso 1 1 calc R . . C26 C 0.5062(4) 0.6961(5) 0.1880(3) 0.0594(12) Uani 1 1 d . . . H26A H 0.4826 0.7695 0.2118 0.071 Uiso 1 1 calc R . . C27 C 0.3915(4) 0.4639(4) 0.3114(3) 0.0438(9) Uani 1 1 d . . . H27A H 0.3232 0.4047 0.2607 0.053 Uiso 1 1 calc R . . C28 C 0.5070(4) 0.4365(5) 0.3250(3) 0.0570(11) Uani 1 1 d . . . H28A H 0.5164 0.3609 0.2850 0.068 Uiso 1 1 calc R . . C29 C 0.6080(5) 0.5252(5) 0.4001(4) 0.0659(13) Uani 1 1 d . . . H29A H 0.6871 0.5096 0.4117 0.079 Uiso 1 1 calc R . . C30 C 0.5918(4) 0.6348(5) 0.4571(3) 0.0565(12) Uani 1 1 d . . . H30A H 0.6603 0.6953 0.5073 0.068 Uiso 1 1 calc R . . C31 C 0.4716(3) 0.6570(4) 0.4402(2) 0.0350(8) Uani 1 1 d . . . C32 C 0.4460(4) 0.7738(4) 0.4978(2) 0.0349(8) Uani 1 1 d . . . C33 C 0.5445(4) 0.8796(4) 0.5695(3) 0.0483(10) Uani 1 1 d . . . H33A H 0.6291 0.8761 0.5854 0.058 Uiso 1 1 calc R . . C34 C 0.5156(4) 0.9887(4) 0.6163(3) 0.0496(10) Uani 1 1 d . . . H34A H 0.5809 1.0596 0.6638 0.060 Uiso 1 1 calc R . . C35 C 0.3913(4) 0.9932(4) 0.5932(3) 0.0444(10) Uani 1 1 d . . . H35A H 0.3713 1.0673 0.6233 0.053 Uiso 1 1 calc R . . C36 C 0.2963(4) 0.8851(4) 0.5241(3) 0.0406(9) Uani 1 1 d . . . H36A H 0.2103 0.8866 0.5094 0.049 Uiso 1 1 calc R . . C37 C 0.0430(4) 0.4568(4) 0.4982(2) 0.0356(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02656(15) 0.03354(16) 0.02833(15) 0.00881(11) 0.00249(11) 0.01130(12) Cd2 0.02777(16) 0.03294(16) 0.02858(16) 0.01179(11) 0.00302(11) 0.00962(12) O1 0.0515(18) 0.066(2) 0.064(2) 0.0139(16) 0.0132(15) 0.0346(16) O2 0.0345(14) 0.0366(14) 0.0405(15) 0.0028(11) 0.0091(12) 0.0103(12) O3 0.0413(16) 0.079(2) 0.0403(16) 0.0145(15) -0.0049(13) 0.0241(15) O4 0.0337(14) 0.0407(15) 0.0346(14) 0.0038(11) -0.0027(11) 0.0088(12) O5 0.0520(17) 0.0676(19) 0.0644(19) 0.0488(17) 0.0269(14) 0.0320(15) O6 0.0459(16) 0.0531(17) 0.0485(16) 0.0286(14) 0.0198(13) 0.0248(13) N1 0.0409(19) 0.048(2) 0.0449(19) 0.0210(16) 0.0138(15) 0.0208(16) N2 0.0354(17) 0.0414(18) 0.0391(18) 0.0182(15) 0.0070(14) 0.0180(14) N3 0.0380(18) 0.0490(19) 0.0365(17) 0.0207(15) 0.0093(14) 0.0203(16) N4 0.0366(17) 0.0378(17) 0.0330(17) 0.0140(14) 0.0080(13) 0.0122(14) N5 0.0372(19) 0.0411(19) 0.0440(19) 0.0046(15) 0.0034(15) 0.0171(16) N6 0.0274(17) 0.049(2) 0.0358(17) 0.0059(15) 0.0019(13) 0.0139(15) N7 0.0300(17) 0.0355(17) 0.0345(17) 0.0109(14) 0.0002(13) 0.0082(14) N8 0.0304(17) 0.0376(18) 0.0354(17) 0.0145(14) 0.0033(13) 0.0084(14) C1 0.046(3) 0.068(3) 0.051(3) 0.035(2) 0.0022(19) 0.012(2) C2 0.067(3) 0.088(4) 0.072(3) 0.058(3) 0.007(3) 0.001(3) C3 0.054(3) 0.065(3) 0.091(4) 0.049(3) 0.019(3) 0.008(2) C4 0.030(2) 0.041(2) 0.061(3) 0.016(2) 0.0027(18) 0.0078(18) C5 0.032(2) 0.0302(19) 0.039(2) 0.0098(16) 0.0063(16) 0.0124(16) C6 0.034(2) 0.0315(19) 0.035(2) 0.0127(16) 0.0037(15) 0.0111(16) C7 0.031(2) 0.046(2) 0.037(2) 0.0124(17) 0.0068(16) 0.0218(18) C8 0.0284(19) 0.0279(18) 0.034(2) 0.0067(16) 0.0047(15) 0.0094(15) C9 0.043(2) 0.047(2) 0.050(2) 0.023(2) 0.0024(19) 0.0096(19) C10 0.063(3) 0.051(3) 0.092(4) 0.043(3) 0.006(3) 0.009(2) C11 0.069(3) 0.048(3) 0.122(5) 0.040(3) 0.016(3) 0.024(3) C12 0.065(3) 0.043(3) 0.088(4) 0.025(2) 0.011(3) 0.026(2) C13 0.040(2) 0.039(2) 0.049(2) 0.0128(18) -0.0031(18) 0.0149(18) C14 0.033(2) 0.038(2) 0.040(2) 0.0106(17) -0.0051(16) 0.0097(17) C15 0.0286(19) 0.0286(18) 0.0277(18) 0.0075(15) -0.0006(15) 0.0096(15) C16 0.038(2) 0.044(2) 0.039(2) 0.0098(18) 0.0003(17) 0.0187(19) C17 0.045(3) 0.055(3) 0.069(3) 0.001(2) -0.001(2) 0.019(2) C18 0.059(3) 0.043(3) 0.101(4) -0.006(3) -0.003(3) 0.017(2) C19 0.083(4) 0.049(3) 0.124(5) 0.002(3) -0.002(4) 0.034(3) C20 0.062(3) 0.063(3) 0.098(4) 0.010(3) -0.005(3) 0.042(3) C21 0.041(2) 0.046(2) 0.038(2) 0.0126(18) 0.0083(17) 0.0215(19) C22 0.036(2) 0.053(2) 0.031(2) 0.0161(18) 0.0108(16) 0.0243(19) C23 0.048(3) 0.077(3) 0.051(3) 0.020(2) 0.012(2) 0.038(3) C24 0.035(2) 0.091(4) 0.053(3) 0.011(3) 0.004(2) 0.028(3) C25 0.039(3) 0.083(4) 0.054(3) -0.005(3) -0.006(2) 0.013(3) C26 0.040(3) 0.057(3) 0.060(3) -0.004(2) 0.000(2) 0.022(2) C27 0.044(2) 0.043(2) 0.043(2) 0.0136(19) 0.0096(18) 0.0169(19) C28 0.058(3) 0.056(3) 0.061(3) 0.016(2) 0.015(2) 0.031(2) C29 0.048(3) 0.081(4) 0.078(3) 0.027(3) 0.006(2) 0.039(3) C30 0.039(2) 0.065(3) 0.056(3) 0.011(2) -0.004(2) 0.021(2) C31 0.029(2) 0.042(2) 0.039(2) 0.0201(17) 0.0068(16) 0.0130(17) C32 0.033(2) 0.038(2) 0.0305(19) 0.0143(16) 0.0031(15) 0.0092(16) C33 0.032(2) 0.052(3) 0.047(2) 0.011(2) -0.0048(17) 0.0058(19) C34 0.045(2) 0.046(2) 0.036(2) 0.0043(19) -0.0034(18) 0.003(2) C35 0.050(3) 0.039(2) 0.035(2) 0.0085(18) 0.0060(18) 0.0120(19) C36 0.040(2) 0.039(2) 0.038(2) 0.0114(18) 0.0042(17) 0.0129(18) C37 0.031(2) 0.040(2) 0.034(2) 0.0141(17) 0.0023(16) 0.0107(16) _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 N3 2.252(3) 2_565 ? Cd1 O2 2.265(2) . ? Cd1 N4 2.278(3) . ? Cd1 N6 2.324(3) . ? Cd1 N5 2.416(3) . ? Cd2 O4 2.205(2) . ? Cd2 N2 2.317(3) . ? Cd2 O6 2.331(2) . ? Cd2 N7 2.346(3) . ? Cd2 O5 2.374(3) . ? Cd2 N8 2.390(3) . ? O1 C16 1.244(5) . ? O2 C15 1.285(4) . ? O3 C7 1.269(4) . ? O4 C8 1.304(4) . ? O5 C37 1.251(4) 2_566 ? O6 C37 1.251(4) . ? N1 C16 1.341(5) . ? N1 N2 1.401(4) . ? N2 C15 1.308(4) . ? N3 C7 1.329(5) . ? N3 N4 1.404(4) . ? N3 Cd1 2.252(3) 2_565 ? N4 C8 1.312(4) . ? N5 C21 1.334(5) . ? N5 C17 1.346(5) . ? N6 C22 1.333(5) . ? N6 C26 1.335(5) . ? N7 C36 1.333(5) . ? N7 C32 1.350(5) . ? N8 C27 1.333(5) . ? N8 C31 1.351(4) . ? C1 C2 1.355(6) . ? C1 C6 1.401(5) . ? C2 C3 1.396(7) . ? C3 C4 1.355(6) . ? C4 C5 1.407(5) . ? C5 C6 1.402(5) . ? C5 C7 1.459(5) . ? C6 C8 1.446(5) . ? C9 C10 1.371(6) . ? C9 C14 1.410(5) . ? C10 C11 1.413(7) . ? C11 C12 1.359(7) . ? C12 C13 1.399(6) . ? C13 C14 1.390(6) . ? C13 C16 1.462(6) . ? C14 C15 1.464(5) . ? C17 C18 1.356(7) . ? C18 C19 1.364(7) . ? C19 C20 1.379(7) . ? C20 C21 1.372(6) . ? C21 C22 1.492(5) . ? C22 C23 1.387(5) . ? C23 C24 1.373(6) . ? C24 C25 1.365(7) . ? C25 C26 1.377(6) . ? C27 C28 1.379(6) . ? C28 C29 1.379(7) . ? C29 C30 1.354(7) . ? C30 C31 1.402(5) . ? C31 C32 1.470(5) . ? C32 C33 1.398(5) . ? C33 C34 1.373(6) . ? C34 C35 1.363(6) . ? C35 C36 1.375(5) . ? C37 O5 1.251(4) 2_566 ? C37 C37 1.551(7) 2_566 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Cd1 O2 111.11(11) 2_565 . ? N3 Cd1 N4 100.32(10) 2_565 . ? O2 Cd1 N4 101.04(10) . . ? N3 Cd1 N6 116.73(11) 2_565 . ? O2 Cd1 N6 87.26(10) . . ? N4 Cd1 N6 136.18(11) . . ? N3 Cd1 N5 101.47(11) 2_565 . ? O2 Cd1 N5 145.93(10) . . ? N4 Cd1 N5 82.09(11) . . ? N6 Cd1 N5 68.89(11) . . ? O4 Cd2 N2 94.24(10) . . ? O4 Cd2 O6 96.97(10) . . ? N2 Cd2 O6 145.47(10) . . ? O4 Cd2 N7 150.23(10) . . ? N2 Cd2 N7 89.26(10) . . ? O6 Cd2 N7 96.70(10) . . ? O4 Cd2 O5 116.10(10) . . ? N2 Cd2 O5 75.74(9) . . ? O6 Cd2 O5 69.99(9) . . ? N7 Cd2 O5 93.43(10) . . ? O4 Cd2 N8 87.78(10) . . ? N2 Cd2 N8 133.86(10) . . ? O6 Cd2 N8 79.26(9) . . ? N7 Cd2 N8 69.02(10) . . ? O5 Cd2 N8 142.57(9) . . ? C15 O2 Cd1 127.9(2) . . ? C8 O4 Cd2 127.7(2) . . ? C37 O5 Cd2 117.1(2) 2_566 . ? C37 O6 Cd2 118.0(2) . . ? C16 N1 N2 127.3(3) . . ? C15 N2 N1 118.2(3) . . ? C15 N2 Cd2 114.5(2) . . ? N1 N2 Cd2 124.5(2) . . ? C7 N3 N4 121.6(3) . . ? C7 N3 Cd1 107.4(2) . 2_565 ? N4 N3 Cd1 131.0(2) . 2_565 ? C8 N4 N3 121.3(3) . . ? C8 N4 Cd1 110.0(2) . . ? N3 N4 Cd1 127.0(2) . . ? C21 N5 C17 118.4(4) . . ? C21 N5 Cd1 117.4(2) . . ? C17 N5 Cd1 123.8(3) . . ? C22 N6 C26 118.2(3) . . ? C22 N6 Cd1 120.5(2) . . ? C26 N6 Cd1 121.2(3) . . ? C36 N7 C32 119.6(3) . . ? C36 N7 Cd2 121.7(2) . . ? C32 N7 Cd2 118.7(2) . . ? C27 N8 C31 118.4(3) . . ? C27 N8 Cd2 123.0(2) . . ? C31 N8 Cd2 117.2(2) . . ? C2 C1 C6 119.9(4) . . ? C1 C2 C3 121.0(4) . . ? C4 C3 C2 120.4(4) . . ? C3 C4 C5 119.9(4) . . ? C6 C5 C4 119.4(3) . . ? C6 C5 C7 118.6(3) . . ? C4 C5 C7 122.0(3) . . ? C1 C6 C5 119.4(3) . . ? C1 C6 C8 122.4(3) . . ? C5 C6 C8 118.2(3) . . ? O3 C7 N3 119.1(3) . . ? O3 C7 C5 121.7(3) . . ? N3 C7 C5 119.1(3) . . ? O4 C8 N4 118.0(3) . . ? O4 C8 C6 121.5(3) . . ? N4 C8 C6 120.5(3) . . ? C10 C9 C14 119.7(4) . . ? C9 C10 C11 119.7(5) . . ? C12 C11 C10 121.0(5) . . ? C11 C12 C13 119.6(5) . . ? C14 C13 C12 120.2(4) . . ? C14 C13 C16 119.4(4) . . ? C12 C13 C16 120.4(4) . . ? C13 C14 C9 119.7(4) . . ? C13 C14 C15 119.6(3) . . ? C9 C14 C15 120.6(4) . . ? O2 C15 N2 118.6(3) . . ? O2 C15 C14 120.7(3) . . ? N2 C15 C14 120.3(3) . . ? O1 C16 N1 120.8(4) . . ? O1 C16 C13 124.4(4) . . ? N1 C16 C13 114.8(3) . . ? N5 C17 C18 123.0(4) . . ? C17 C18 C19 118.7(5) . . ? C18 C19 C20 118.9(5) . . ? C21 C20 C19 119.7(4) . . ? N5 C21 C20 121.1(4) . . ? N5 C21 C22 116.1(3) . . ? C20 C21 C22 122.7(4) . . ? N6 C22 C23 121.4(4) . . ? N6 C22 C21 116.7(3) . . ? C23 C22 C21 121.9(4) . . ? C24 C23 C22 119.6(4) . . ? C25 C24 C23 119.1(4) . . ? C24 C25 C26 118.3(4) . . ? N6 C26 C25 123.3(4) . . ? N8 C27 C28 123.7(4) . . ? C27 C28 C29 117.7(4) . . ? C30 C29 C28 119.9(4) . . ? C29 C30 C31 119.9(4) . . ? N8 C31 C30 120.4(4) . . ? N8 C31 C32 116.0(3) . . ? C30 C31 C32 123.5(3) . . ? N7 C32 C33 119.7(4) . . ? N7 C32 C31 117.2(3) . . ? C33 C32 C31 123.1(3) . . ? C34 C33 C32 119.5(4) . . ? C35 C34 C33 120.1(4) . . ? C34 C35 C36 118.2(4) . . ? N7 C36 C35 122.9(4) . . ? O6 C37 O5 125.4(3) . 2_566 ? O6 C37 C37 117.7(4) . 2_566 ? O5 C37 C37 116.9(4) 2_566 2_566 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 23.31 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.689 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.071 _database_code_depnum_ccdc_archive 'CCDC 905675' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H10 Cd2 N6 O8' _chemical_formula_weight 639.10 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 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 14.326(3) _cell_length_b 17.238(3) _cell_length_c 7.4095(15) _cell_angle_alpha 90.00 _cell_angle_beta 97.40(3) _cell_angle_gamma 90.00 _cell_volume 1814.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description bolck _exptl_crystal_colour green _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 2.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 2.409 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.738 _exptl_absorpt_correction_T_max 0.786 _exptl_absorpt_process_details Process-auto _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 'Rigaku RAXIS-RAPID' _diffrn_measurement_method omega-scan _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 16940 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4144 _reflns_number_gt 3693 _reflns_threshold_expression >2sigma(I) _computing_data_collection Process-auto _computing_cell_refinement Process-auto _computing_data_reduction Process-auto _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^)+(0.0289P)^2^+9.5598P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4144 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _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 0.12887(2) 0.210730(15) 0.27209(4) 0.01604(10) Uani 1 1 d . . . Cd2 Cd 0.00158(2) 0.040175(15) 0.25128(4) 0.01664(10) Uani 1 1 d . . . O1 O -0.0162(2) 0.17086(16) 0.2741(4) 0.0207(6) Uani 1 1 d . . . O2 O -0.3246(3) 0.3072(2) -0.0692(6) 0.0416(10) Uani 1 1 d . . . O3 O 0.1537(2) 0.07443(16) 0.2731(4) 0.0213(6) Uani 1 1 d . . . O4 O 0.4690(3) -0.0071(2) 0.6990(5) 0.0379(8) Uani 1 1 d . . . O5 O 0.1229(2) 0.32635(15) 0.1027(4) 0.0192(6) Uani 1 1 d . . . O6 O 0.1080(2) 0.31898(16) 0.4567(4) 0.0227(6) Uani 1 1 d . . . O7 O 0.0408(2) 0.43704(17) 0.0810(4) 0.0242(6) Uani 1 1 d . . . O8 O 0.0253(2) 0.42944(16) 0.4363(4) 0.0206(6) Uani 1 1 d . . . OW1 O 0.5500(4) -0.0972(3) 0.9939(7) 0.0693(15) Uani 1 1 d . . . N1 N -0.1569(3) 0.0768(2) 0.1287(5) 0.0234(7) Uani 1 1 d . . . N2 N -0.0966(3) 0.2795(2) 0.1831(5) 0.0248(8) Uani 1 1 d . . . N3 N -0.1792(3) 0.3106(2) 0.0934(6) 0.0271(8) Uani 1 1 d . . . H3A H -0.1822 0.3604 0.0901 0.033 Uiso 1 1 calc R . . N4 N 0.2838(3) 0.1875(2) 0.3660(5) 0.0236(7) Uani 1 1 d . . . N5 N 0.2416(3) -0.0168(2) 0.4377(5) 0.0256(8) Uani 1 1 d . . . N6 N 0.3256(3) -0.0335(2) 0.5449(6) 0.0296(9) Uani 1 1 d . . . H6A H 0.3317 -0.0803 0.5845 0.035 Uiso 1 1 calc R . . C1 C -0.2275(3) 0.0324(3) 0.0531(7) 0.0315(10) Uani 1 1 d . . . H1A H -0.2207 -0.0212 0.0627 0.038 Uiso 1 1 calc R . . C2 C -0.3107(3) 0.0616(3) -0.0392(8) 0.0355(11) Uani 1 1 d . . . H2B H -0.3581 0.0282 -0.0893 0.043 Uiso 1 1 calc R . . C3 C -0.3216(3) 0.1406(3) -0.0552(7) 0.0327(11) Uani 1 1 d . . . H3B H -0.3764 0.1619 -0.1165 0.039 Uiso 1 1 calc R . . C4 C -0.2487(3) 0.1881(3) 0.0228(6) 0.0249(9) Uani 1 1 d . . . C5 C -0.1677(3) 0.1544(2) 0.1116(6) 0.0193(8) Uani 1 1 d . . . C6 C -0.0918(3) 0.2044(2) 0.1921(5) 0.0168(8) Uani 1 1 d . . . C7 C -0.2549(3) 0.2729(3) 0.0113(7) 0.0260(9) Uani 1 1 d . . . C8 C 0.3514(4) 0.2398(3) 0.4028(7) 0.0317(10) Uani 1 1 d . . . H8A H 0.3387 0.2909 0.3675 0.038 Uiso 1 1 calc R . . C9 C 0.4406(4) 0.2221(3) 0.4915(8) 0.0369(12) Uani 1 1 d . . . H9A H 0.4872 0.2599 0.5084 0.044 Uiso 1 1 calc R . . C10 C 0.4583(3) 0.1483(3) 0.5533(7) 0.0330(11) Uani 1 1 d . . . H10A H 0.5171 0.1350 0.6136 0.040 Uiso 1 1 calc R . . C11 C 0.3864(3) 0.0930(3) 0.5241(6) 0.0257(9) Uani 1 1 d . . . C12 C 0.3014(3) 0.1135(2) 0.4255(6) 0.0209(8) Uani 1 1 d . . . C13 C 0.2289(3) 0.0540(2) 0.3772(6) 0.0198(8) Uani 1 1 d . . . C14 C 0.3988(3) 0.0138(3) 0.5953(6) 0.0274(9) Uani 1 1 d . . . C15 C 0.0686(3) 0.3754(2) 0.3715(5) 0.0155(7) Uani 1 1 d . . . C16 C 0.0774(3) 0.3795(2) 0.1673(5) 0.0158(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02060(16) 0.01149(15) 0.01541(16) 0.00018(10) -0.00003(11) 0.00100(9) Cd2 0.02224(17) 0.01208(15) 0.01514(17) 0.00067(10) 0.00065(11) -0.00249(9) O1 0.0217(14) 0.0166(13) 0.0228(14) -0.0002(12) -0.0009(11) 0.0025(11) O2 0.0293(19) 0.0276(17) 0.062(3) 0.0011(18) -0.0154(17) 0.0046(14) O3 0.0218(15) 0.0191(14) 0.0221(14) 0.0004(12) -0.0006(11) 0.0033(11) O4 0.0331(19) 0.0342(18) 0.042(2) 0.0043(16) -0.0121(15) 0.0059(15) O5 0.0290(16) 0.0127(12) 0.0170(13) 0.0018(11) 0.0066(11) 0.0054(11) O6 0.0375(18) 0.0149(13) 0.0141(13) 0.0015(11) -0.0028(12) 0.0070(12) O7 0.0422(19) 0.0163(13) 0.0130(13) 0.0017(11) -0.0007(12) 0.0111(12) O8 0.0339(17) 0.0149(13) 0.0140(13) -0.0006(11) 0.0071(11) 0.0072(11) OW1 0.084(4) 0.047(3) 0.071(3) 0.007(2) -0.012(3) 0.008(2) N1 0.0237(18) 0.0175(16) 0.0287(19) 0.0001(15) 0.0028(14) -0.0005(13) N2 0.0222(18) 0.0185(16) 0.032(2) -0.0019(15) -0.0021(15) 0.0013(13) N3 0.026(2) 0.0165(16) 0.037(2) 0.0012(16) -0.0048(16) 0.0028(14) N4 0.0243(19) 0.0185(16) 0.0278(19) 0.0032(15) 0.0017(15) 0.0000(13) N5 0.0267(19) 0.0203(17) 0.0276(19) 0.0028(16) -0.0048(15) 0.0001(14) N6 0.027(2) 0.0203(17) 0.038(2) 0.0055(17) -0.0086(17) 0.0034(14) C1 0.031(3) 0.020(2) 0.043(3) -0.003(2) 0.003(2) -0.0028(17) C2 0.024(2) 0.031(2) 0.050(3) -0.009(2) 0.000(2) -0.0083(19) C3 0.022(2) 0.028(2) 0.046(3) -0.005(2) -0.0050(19) 0.0008(17) C4 0.024(2) 0.021(2) 0.028(2) -0.0021(18) -0.0024(17) 0.0006(16) C5 0.022(2) 0.0161(18) 0.0193(19) -0.0008(16) 0.0028(15) -0.0006(14) C6 0.0207(19) 0.0166(18) 0.0138(18) -0.0016(15) 0.0044(15) -0.0022(14) C7 0.025(2) 0.0206(19) 0.031(2) -0.0007(18) -0.0022(18) 0.0022(16) C8 0.033(3) 0.021(2) 0.042(3) 0.002(2) 0.007(2) -0.0037(18) C9 0.031(3) 0.030(2) 0.049(3) -0.001(2) 0.002(2) -0.010(2) C10 0.022(2) 0.034(2) 0.042(3) 0.000(2) -0.0013(19) -0.0023(18) C11 0.022(2) 0.024(2) 0.029(2) 0.0000(18) -0.0018(17) 0.0009(16) C12 0.023(2) 0.0197(19) 0.021(2) -0.0007(16) 0.0055(16) 0.0019(15) C13 0.0191(19) 0.0197(18) 0.021(2) -0.0007(16) 0.0025(15) 0.0013(15) C14 0.025(2) 0.027(2) 0.029(2) 0.0006(19) -0.0006(17) 0.0050(17) C15 0.0237(19) 0.0112(16) 0.0119(17) 0.0000(14) 0.0027(14) -0.0005(14) C16 0.0243(19) 0.0107(16) 0.0122(17) -0.0008(14) 0.0009(14) 0.0004(14) _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 O1 2.191(3) . ? Cd1 N4 2.275(4) . ? Cd1 O5 2.351(3) . ? Cd1 O6 2.355(3) . ? Cd1 O6 2.374(3) 4_565 ? Cd1 O3 2.376(3) . ? Cd1 O5 2.544(3) 4_566 ? Cd1 Cd2 3.4525(7) . ? Cd2 O3 2.244(3) . ? Cd2 O1 2.276(3) . ? Cd2 O7 2.295(3) 2_545 ? Cd2 O8 2.364(3) 2_545 ? Cd2 N1 2.417(4) . ? Cd2 O8 2.458(3) 4_565 ? Cd2 O7 2.467(3) 4_566 ? O1 C6 1.307(5) . ? O2 C7 1.245(5) . ? O3 C13 1.289(5) . ? O4 C14 1.238(5) . ? O5 C16 1.254(5) . ? O5 Cd1 2.544(3) 4_565 ? O6 C15 1.253(5) . ? O6 Cd1 2.374(3) 4_566 ? O7 C16 1.258(5) . ? O7 Cd2 2.295(3) 2 ? O7 Cd2 2.467(3) 4_565 ? O8 C15 1.249(5) . ? O8 Cd2 2.364(3) 2 ? O8 Cd2 2.458(3) 4_566 ? N1 C1 1.333(6) . ? N1 C5 1.351(5) . ? N2 C6 1.297(5) . ? N2 N3 1.388(5) . ? N3 C7 1.342(6) . ? N4 C8 1.325(6) . ? N4 C12 1.363(5) . ? N5 C13 1.305(5) . ? N5 N6 1.384(5) . ? N6 C14 1.342(6) . ? C1 C2 1.390(7) . ? C2 C3 1.375(7) . ? C3 C4 1.392(6) . ? C4 C5 1.386(6) . ? C4 C7 1.465(6) . ? C5 C6 1.455(5) . ? C8 C9 1.392(7) . ? C9 C10 1.364(7) . ? C10 C11 1.400(6) . ? C11 C12 1.383(6) . ? C11 C14 1.467(6) . ? C12 C13 1.472(6) . ? C15 C16 1.536(5) . ? 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 O1 Cd1 N4 146.32(12) . . ? O1 Cd1 O5 107.48(10) . . ? N4 Cd1 O5 106.21(12) . . ? O1 Cd1 O6 93.04(11) . . ? N4 Cd1 O6 98.83(12) . . ? O5 Cd1 O6 68.88(10) . . ? O1 Cd1 O6 86.53(11) . 4_565 ? N4 Cd1 O6 104.92(13) . 4_565 ? O5 Cd1 O6 70.49(10) . 4_565 ? O6 Cd1 O6 137.17(8) . 4_565 ? O1 Cd1 O3 80.32(10) . . ? N4 Cd1 O3 71.65(11) . . ? O5 Cd1 O3 146.61(10) . . ? O6 Cd1 O3 144.27(10) . . ? O6 Cd1 O3 77.85(10) 4_565 . ? O1 Cd1 O5 76.43(10) . 4_566 ? N4 Cd1 O5 79.26(12) . 4_566 ? O5 Cd1 O5 136.36(8) . 4_566 ? O6 Cd1 O5 67.50(9) . 4_566 ? O6 Cd1 O5 151.45(9) 4_565 4_566 ? O3 Cd1 O5 76.83(9) . 4_566 ? O1 Cd1 Cd2 40.28(7) . . ? N4 Cd1 Cd2 110.67(9) . . ? O5 Cd1 Cd2 135.68(7) . . ? O6 Cd1 Cd2 126.50(8) . . ? O6 Cd1 Cd2 76.91(7) 4_565 . ? O3 Cd1 Cd2 40.21(7) . . ? O5 Cd1 Cd2 75.29(6) 4_566 . ? O3 Cd2 O1 81.45(10) . . ? O3 Cd2 O7 119.15(11) . 2_545 ? O1 Cd2 O7 133.36(11) . 2_545 ? O3 Cd2 O8 109.76(11) . 2_545 ? O1 Cd2 O8 146.28(10) . 2_545 ? O7 Cd2 O8 70.02(10) 2_545 2_545 ? O3 Cd2 N1 144.55(11) . . ? O1 Cd2 N1 70.17(11) . . ? O7 Cd2 N1 96.00(12) 2_545 . ? O8 Cd2 N1 85.17(11) 2_545 . ? O3 Cd2 O8 76.13(11) . 4_565 ? O1 Cd2 O8 83.68(10) . 4_565 ? O7 Cd2 O8 139.27(9) 2_545 4_565 ? O8 Cd2 O8 69.25(11) 2_545 4_565 ? N1 Cd2 O8 79.95(12) . 4_565 ? O3 Cd2 O7 77.97(11) . 4_566 ? O1 Cd2 O7 77.43(10) . 4_566 ? O7 Cd2 O7 68.25(11) 2_545 4_566 ? O8 Cd2 O7 135.24(9) 2_545 4_566 ? N1 Cd2 O7 114.44(12) . 4_566 ? O8 Cd2 O7 149.86(10) 4_565 4_566 ? O3 Cd2 Cd1 43.13(7) . . ? O1 Cd2 Cd1 38.49(8) . . ? O7 Cd2 Cd1 144.14(7) 2_545 . ? O8 Cd2 Cd1 139.39(7) 2_545 . ? N1 Cd2 Cd1 105.03(8) . . ? O8 Cd2 Cd1 73.98(7) 4_565 . ? O7 Cd2 Cd1 76.62(7) 4_566 . ? C6 O1 Cd1 126.0(3) . . ? C6 O1 Cd2 119.9(2) . . ? Cd1 O1 Cd2 101.22(11) . . ? C13 O3 Cd2 134.4(3) . . ? C13 O3 Cd1 112.6(2) . . ? Cd2 O3 Cd1 96.66(11) . . ? C16 O5 Cd1 113.6(2) . . ? C16 O5 Cd1 129.4(2) . 4_565 ? Cd1 O5 Cd1 107.32(10) . 4_565 ? C15 O6 Cd1 113.9(2) . . ? C15 O6 Cd1 130.9(3) . 4_566 ? Cd1 O6 Cd1 113.05(11) . 4_566 ? C16 O7 Cd2 117.3(2) . 2 ? C16 O7 Cd2 131.0(2) . 4_565 ? Cd2 O7 Cd2 111.75(11) 2 4_565 ? C15 O8 Cd2 115.3(2) . 2 ? C15 O8 Cd2 131.3(2) . 4_566 ? Cd2 O8 Cd2 110.75(11) 2 4_566 ? C1 N1 C5 117.2(4) . . ? C1 N1 Cd2 129.2(3) . . ? C5 N1 Cd2 112.6(3) . . ? C6 N2 N3 116.6(4) . . ? C7 N3 N2 128.2(4) . . ? C8 N4 C12 118.0(4) . . ? C8 N4 Cd1 127.0(3) . . ? C12 N4 Cd1 113.3(3) . . ? C13 N5 N6 117.7(4) . . ? C14 N6 N5 128.6(4) . . ? N1 C1 C2 123.7(4) . . ? C3 C2 C1 118.8(4) . . ? C2 C3 C4 118.4(4) . . ? C5 C4 C3 119.2(4) . . ? C5 C4 C7 119.1(4) . . ? C3 C4 C7 121.7(4) . . ? N1 C5 C4 122.6(4) . . ? N1 C5 C6 118.6(4) . . ? C4 C5 C6 118.8(4) . . ? N2 C6 O1 120.1(4) . . ? N2 C6 C5 122.6(4) . . ? O1 C6 C5 117.3(3) . . ? O2 C7 N3 122.5(4) . . ? O2 C7 C4 122.8(4) . . ? N3 C7 C4 114.7(4) . . ? N4 C8 C9 123.3(4) . . ? C10 C9 C8 118.9(4) . . ? C9 C10 C11 118.8(4) . . ? C12 C11 C10 119.2(4) . . ? C12 C11 C14 119.0(4) . . ? C10 C11 C14 121.8(4) . . ? N4 C12 C11 121.6(4) . . ? N4 C12 C13 118.6(4) . . ? C11 C12 C13 119.8(4) . . ? O3 C13 N5 122.0(4) . . ? O3 C13 C12 117.7(4) . . ? N5 C13 C12 120.3(4) . . ? O4 C14 N6 122.7(4) . . ? O4 C14 C11 123.0(4) . . ? N6 C14 C11 114.3(4) . . ? O8 C15 O6 126.8(4) . . ? O8 C15 C16 116.9(3) . . ? O6 C15 C16 116.2(3) . . ? O5 C16 O7 125.9(4) . . ? O5 C16 C15 117.1(3) . . ? O7 C16 C15 117.0(3) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.582 _refine_diff_density_min -1.020 _refine_diff_density_rms 0.214 _database_code_depnum_ccdc_archive 'CCDC 905676'