Electronic Supplementary Material for CrystEngComm This Journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Neil Champness' 'Neil S. Oxtoby' 'Claire Wilson' _publ_contact_author_name 'Prof Neil Champness' _publ_contact_author_address ; School of Chemistry University of Nottingham University Park Nottingham NG7 2RD UNITED KINGDOM ; _publ_contact_author_email NEIL.CHAMPNESS@NOTTINGHAM.AC.UK _publ_requested_journal 'Cryst Eng. Comm.' _publ_section_title ; Cobalt and Cadmium Coordination Polymers formed with the Multimodal Ligand 3,6-di-pyrazin-2-yl-(1,2,4,5)-tetrazine. ; data_COPZTZ _database_code_depnum_ccdc_archive 'CCDC 263507' _refine_special_details ; An area of diffuse and partially occupied solvent was identified and attempts were made to model this as a mixture of acetonitrile and dichloromethane, however the results were not satisfactory with significant residual electron density remaining. Hence, Squeeze (Platon) was used to model this diffuse electron density; 184 residual electrons per unit cell were found. This can reasonably be accounted for by 4 molecules of dichloromethane and 1 molecule of acetonitrile per unit cell. These atoms are included in the quoted formula. The Cl atom attached to Co2 was modelled over 2 sites Cl2 and Cl2' Following competitive refinement of the occupancies the occupancy was fixed at 0.5 at each of the 2 sites. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C5 H3 Cl1.5 Co0.75 N4 (C0.5 H1 Cl1) (C0.25 H 0.38 N0.13) ; _chemical_formula_sum 'C5.75 H4.38 Cl2.50 Co0.75 N4.13' _chemical_formula_weight 264.08 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 17.856(2) _cell_length_b 20.231(2) _cell_length_c 7.0472(7) _cell_angle_alpha 90.00 _cell_angle_beta 103.150(2) _cell_angle_gamma 90.00 _cell_volume 2479.0(5) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2403 _cell_measurement_theta_min 2.345 _cell_measurement_theta_max 28.425 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 1.566 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.929 _exptl_absorpt_process_details '(SHELXTL version 6.12; Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 7936 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_av_sigmaI/netI 0.053 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 29.19 _reflns_number_total 3180 _reflns_number_gt 2461 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.02a (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97; PLATON (Spek, 2002)' _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^)+(0.043P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_secondary 'difference Fourier map' _atom_sites_solution_hydrogens 'geometrically placed' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3179 _refine_ls_number_parameters 116 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0894 _refine_ls_wR_factor_gt 0.0874 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.954 _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 Co1 Co 0.0000 0.0000 0.0000 0.01057(13) Uani 1 4 d S . . Co2 Co 0.2500 0.2500 0.5000 0.02274(13) Uani 1 2 d S . . Cl1 Cl -0.07688(4) 0.0000 0.23578(9) 0.01501(16) Uani 1 2 d S . . Cl2 Cl 0.1494(2) 0.32592(17) 0.3957(3) 0.0465(6) Uani 0.50 1 d P A 1 Cl2' Cl 0.1561(2) 0.33225(16) 0.4744(3) 0.0487(6) Uani 0.50 1 d P A 2 N1 N 0.17178(12) 0.17535(9) 0.3662(2) 0.0264(5) Uani 1 1 d . A . C2 C 0.16389(14) 0.16645(12) 0.1723(3) 0.0260(5) Uani 1 1 d . . . C3 C 0.11546(14) 0.11867(11) 0.0719(3) 0.0248(5) Uani 1 1 d . A . H3A H 0.1113 0.1141 -0.0614 0.030 Uiso 1 1 calc R . . N4 N 0.07434(10) 0.07870(8) 0.1601(2) 0.0155(4) Uani 1 1 d . . . C5 C 0.08231(13) 0.08773(11) 0.3511(3) 0.0219(5) Uani 1 1 d . A . H5A H 0.0548 0.0609 0.4181 0.026 Uiso 1 1 calc R . . C6 C 0.13037(15) 0.13598(12) 0.4527(3) 0.0290(6) Uani 1 1 d . . . H6A H 0.1337 0.1409 0.5855 0.035 Uiso 1 1 calc R A . C7 C 0.20967(15) 0.21045(12) 0.0787(3) 0.0283(6) Uani 1 1 d . A . N8 N 0.25467(13) 0.25452(9) 0.1933(3) 0.0305(5) Uani 1 1 d . . . N9 N 0.20399(12) 0.20419(10) -0.1140(2) 0.0314(5) 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 Co1 0.0149(3) 0.0111(3) 0.0061(2) 0.000 0.0032(2) 0.000 Co2 0.0339(3) 0.0258(3) 0.0094(2) -0.00378(17) 0.00680(18) -0.0164(2) Cl1 0.0190(4) 0.0177(4) 0.0094(3) 0.000 0.0056(3) 0.000 Cl2 0.0536(12) 0.0429(12) 0.0400(13) -0.0001(11) 0.0042(13) 0.0009(9) Cl2' 0.0505(13) 0.0418(11) 0.0543(15) -0.0042(14) 0.0130(15) -0.0027(9) N1 0.0438(13) 0.0280(11) 0.0088(8) -0.0054(8) 0.0092(8) -0.0189(9) C2 0.0384(14) 0.0314(13) 0.0097(10) -0.0028(9) 0.0086(9) -0.0176(11) C3 0.0385(14) 0.0268(13) 0.0102(9) -0.0036(9) 0.0082(9) -0.0137(11) N4 0.0222(10) 0.0165(9) 0.0079(7) -0.0005(7) 0.0039(7) -0.0045(7) C5 0.0318(13) 0.0245(12) 0.0107(9) 0.0008(9) 0.0075(9) -0.0117(10) C6 0.0450(15) 0.0351(14) 0.0079(9) -0.0041(9) 0.0082(10) -0.0220(12) C7 0.0443(15) 0.0294(14) 0.0118(10) -0.0043(9) 0.0079(10) -0.0219(12) N8 0.0498(14) 0.0324(12) 0.0111(9) -0.0049(8) 0.0106(9) -0.0267(10) N9 0.0508(14) 0.0352(12) 0.0104(8) -0.0056(8) 0.0114(9) -0.0281(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 Co1 N4 2.2110(16) . ? Co1 Cl1 2.3839(7) . ? Co2 N1 2.1264(18) . ? Co2 N8 2.1835(17) . ? Co2 Cl2 2.351(3) . ? Co2 Cl2' 2.340(3) . ? N1 C6 1.326(3) . ? N1 C2 1.353(2) . ? C2 C3 1.380(3) . ? C2 C7 1.463(3) . ? C3 N4 1.337(3) . ? N4 C5 1.334(2) . ? C5 C6 1.386(3) . ? C7 N8 1.341(3) . ? C7 N9 1.345(3) . ? N8 N9 1.320(2) 7 ? 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 N4 Co1 N4 87.87(9) . 2 ? N4 Co1 Cl1 91.06(4) . . ? N1 Co2 N8 103.89(7) 7_556 . ? N1 Co2 N8 76.11(7) . . ? N1 Co2 Cl2' 94.82(10) . . ? N8 Co2 Cl2' 94.71(8) . . ? N1 Co2 Cl2 86.97(10) . . ? N8 Co2 Cl2 82.06(8) . . ? Cl2' Co2 Cl2 166.41(6) 7_556 . ? C6 N1 C2 116.33(18) . . ? C6 N1 Co2 126.97(14) . . ? C2 N1 Co2 116.70(14) . . ? N1 C2 C3 121.3(2) . . ? N1 C2 C7 115.70(19) . . ? C3 C2 C7 122.95(18) . . ? N4 C3 C2 122.11(18) . . ? C5 N4 C3 116.27(17) . . ? C5 N4 Co1 121.83(14) . . ? C3 N4 Co1 121.87(13) . . ? N4 C5 C6 121.94(19) . . ? N1 C6 C5 122.00(19) . . ? N8 C7 N9 124.6(2) . . ? N8 C7 C2 116.92(18) . . ? N9 C7 C2 118.46(19) . . ? N9 N8 C7 118.82(17) 7 . ? N9 N8 Co2 126.61(13) 7 . ? C7 N8 Co2 114.57(14) . . ? N8 N9 C7 116.55(18) 7 . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.50 _refine_diff_density_min -0.44 _refine_diff_density_rms 0.08 #===END data_CDDPZT _database_code_depnum_ccdc_archive 'CCDC 263508' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Cadmium (II) nitrate 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine ; _chemical_name_common Cd(NO3)2(DPZTZ) _chemical_melting_point ? _chemical_formula_moiety 'C10 H6 Cd N8 2+, 2(N O3-)' _chemical_formula_sum 'C10 H6 Cd N10 O6' _chemical_formula_weight 474.65 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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.0112(16) _cell_length_b 6.3741(6) _cell_length_c 13.9426(13) _cell_angle_alpha 90.00 _cell_angle_beta 109.359(2) _cell_angle_gamma 90.00 _cell_volume 1510.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2703 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 28.7 _exptl_crystal_description PLATE _exptl_crystal_colour RED _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.088 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 928 _exptl_absorpt_coefficient_mu 1.507 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.916 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 4832 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_av_sigmaI/netI 0.025 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 28.94 _reflns_number_total 1777 _reflns_number_gt 1585 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL; PLATON (Spek, 2002)' _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^)+(0.0206P)^2^+1.6928P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_secondary 'difference Fourier map' _atom_sites_solution_hydrogens 'geometriclly placed' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1777 _refine_ls_number_parameters 123 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0257 _refine_ls_R_factor_gt 0.0208 _refine_ls_wR_factor_ref 0.0484 _refine_ls_wR_factor_gt 0.0460 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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 0.23942(3) 0.2500 0.01719(7) Uani 1 2 d S . . N1 N 0.60896(9) 0.4686(3) 0.26415(12) 0.0193(4) Uani 1 1 d . . . C2 C 0.61397(11) 0.5754(3) 0.18395(16) 0.0195(4) Uani 1 1 d . . . C3 C 0.67531(13) 0.7152(3) 0.19277(18) 0.0265(5) Uani 1 1 d . . . H3A H 0.6763 0.7894 0.1341 0.032 Uiso 1 1 calc R . . N4 N 0.73258(11) 0.7484(3) 0.28065(15) 0.0280(4) Uani 1 1 d . . . C5 C 0.72787(12) 0.6401(3) 0.36009(17) 0.0247(5) Uani 1 1 d . . . H5A H 0.7677 0.6582 0.4242 0.030 Uiso 1 1 calc R . . C6 C 0.66665(12) 0.5014(3) 0.35228(16) 0.0224(4) Uani 1 1 d . . . H6A H 0.6658 0.4278 0.4112 0.027 Uiso 1 1 calc R . . C7 C 0.55305(11) 0.5367(3) 0.08556(15) 0.0183(4) Uani 1 1 d . . . N8 N 0.49330(10) 0.4099(3) 0.08429(13) 0.0192(3) Uani 1 1 d . . . N9 N 0.43867(10) 0.3710(3) -0.00326(13) 0.0203(4) Uani 1 1 d . . . N10 N 0.43231(10) -0.0613(3) 0.09778(13) 0.0221(4) Uani 1 1 d . . . O11 O 0.38886(9) 0.0537(2) 0.12976(12) 0.0263(3) Uani 1 1 d . . . O12 O 0.50619(9) -0.0440(2) 0.14013(12) 0.0265(3) Uani 1 1 d . . . O13 O 0.40461(9) -0.1876(3) 0.02795(12) 0.0299(4) 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 0.01834(11) 0.01658(11) 0.01639(11) 0.000 0.00542(8) 0.000 N1 0.0200(8) 0.0210(9) 0.0178(9) -0.0003(7) 0.0074(7) 0.0015(7) C2 0.0189(9) 0.0176(9) 0.0238(11) 0.0003(8) 0.0096(8) 0.0029(7) C3 0.0263(11) 0.0274(11) 0.0252(11) 0.0033(9) 0.0078(9) -0.0044(9) N4 0.0250(9) 0.0285(10) 0.0297(10) -0.0015(8) 0.0082(8) -0.0055(8) C5 0.0208(10) 0.0277(11) 0.0244(12) -0.0051(9) 0.0057(9) -0.0002(8) C6 0.0214(10) 0.0263(11) 0.0201(10) 0.0005(8) 0.0075(8) 0.0021(8) C7 0.0190(9) 0.0163(9) 0.0206(10) -0.0007(8) 0.0079(8) 0.0019(7) N8 0.0209(8) 0.0183(8) 0.0188(9) 0.0003(7) 0.0072(7) 0.0001(7) N9 0.0228(9) 0.0193(9) 0.0197(9) -0.0007(7) 0.0084(7) -0.0013(7) N10 0.0285(9) 0.0167(8) 0.0203(9) 0.0011(7) 0.0071(7) -0.0004(7) O11 0.0284(8) 0.0225(8) 0.0307(9) -0.0031(6) 0.0134(7) 0.0013(6) O12 0.0242(8) 0.0243(8) 0.0272(8) -0.0031(6) 0.0035(6) 0.0022(6) O13 0.0308(8) 0.0259(8) 0.0285(9) -0.0096(7) 0.0038(7) -0.0026(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 N1 2.4016(17) . y Cd1 N8 2.5196(17) . y Cd1 O11 2.4482(15) . y Cd1 O12 2.3949(15) . y N1 C6 1.337(3) . ? N1 C2 1.337(3) . ? C2 C3 1.393(3) . ? C2 C7 1.466(3) . ? C3 N4 1.331(3) . ? N4 C5 1.331(3) . ? C5 C6 1.389(3) . ? C7 N9 1.341(3) 5_665 ? C7 N8 1.342(2) . ? N8 N9 1.313(2) . ? N10 O13 1.234(2) . ? N10 O11 1.257(2) . ? N10 O12 1.269(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 O12 Cd1 O12 82.07(8) . 2_655 y O12 Cd1 N1 107.54(5) . . y O12 Cd1 N1 128.05(5) 2_655 . y N1 Cd1 N1 105.06(8) . 2_655 y O12 Cd1 O11 53.00(5) . . y O12 Cd1 O11 82.67(5) 2_655 . y N1 Cd1 O11 144.17(5) . . y N1 Cd1 O11 77.15(5) 2_655 . y O11 Cd1 O11 122.17(7) . 2_655 y O12 Cd1 N8 156.00(5) . 2_655 y O11 Cd1 N8 128.04(5) . 2_655 y O12 Cd1 N8 74.75(5) . . y N1 Cd1 N8 66.57(5) . . y N1 Cd1 N8 82.70(5) 2_655 . y O11 Cd1 N8 78.51(5) . . y N8 Cd1 N8 128.91(8) 2_655 . y C6 N1 C2 116.22(17) . . ? C6 N1 Cd1 122.38(14) . . ? C2 N1 Cd1 121.38(13) . . ? N1 C2 C3 121.55(19) . . ? N1 C2 C7 117.37(17) . . ? C3 C2 C7 121.07(19) . . ? N4 C3 C2 122.2(2) . . ? C3 N4 C5 116.09(18) . . ? N4 C5 C6 122.2(2) . . ? N1 C6 C5 121.8(2) . . ? N9 C7 N8 124.70(18) 5_665 . ? N9 C7 C2 117.77(17) 5_665 . ? N8 C7 C2 117.52(18) . . ? N9 N8 C7 118.48(17) . . ? N9 N8 Cd1 124.37(12) . . ? C7 N8 Cd1 116.96(13) . . ? N8 N9 C7 116.82(16) . 5_665 ? O13 N10 O11 121.59(18) . . ? O13 N10 O12 120.75(18) . . ? O11 N10 O12 117.66(17) . . ? N10 O11 Cd1 93.50(11) . . ? N10 O12 Cd1 95.70(11) . . ? _diffrn_measured_fraction_theta_max 0.893 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.59 _refine_diff_density_min -0.30 _refine_diff_density_rms 0.07 #===END