# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Professor Norbert Stock' _publ_contact_author_address ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Strasse 2 24118 Kiel Germany ; _publ_contact_author_email stock@ac.uni-kiel.de _publ_contact_author_phone 49-4318801775 _publ_contact_author_fax 49-4318801675 loop_ _publ_author_name _publ_author_address S.Biswas ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Strasse 2 24118 Kiel Germany ; M.Maes ;Centre for Surface Chemistry and Catalysis Katholieke Universiteit Leuven Kasteelpark Arenberg 23 3001 Leuven Belgium ; A.Dhakshinamoorthy ;Instituto Universitario de Tecnolog\'ia Qu\'imica CSIC-UPV and Departamento de Qu\'imica Universidad Polit\'ecnica de Valencia Av. De los Naranjos s/n 46022 Valencia Spain ; M.Feyand ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Strasse 2 24118 Kiel Germany ; 'D.E.De Vos' ;Centre for Surface Chemistry and Catalysis Katholieke Universiteit Leuven Kasteelpark Arenberg 23 3001 Leuven Belgium ; ; H.Garcia ; ;Instituto Universitario de Tecnolog\'ia Qu\'imica CSIC-UPV and Departamento de Qu\'imica Universidad Polit\'ecnica de Valencia Av. De los Naranjos s/n 46022 Valencia Spain ; N.Stock ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Strasse 2 24118 Kiel Germany ; _publ_section_title ; Fuel purification, Lewis acid and aerobic oxidation catalysis performed by a microporous Co-BTT (BTT3- = 1,3,5-benzenetristetrazolate) framework having coordinatively unsaturated sites ; # Attachment '- Cd-BTT.cif' #TrackingRef '- Cd-BTT.cif' data_sb107c _database_code_depnum_ccdc_archive 'CCDC 851168' #TrackingRef '- Cd-BTT.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H8 Cd4 Cl N32 O4' _chemical_formula_weight 1293.67 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' Cl Cl 0.1484 0.1585 '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 cubic _symmetry_space_group_name_H-M 'P m-3m' _symmetry_space_group_name_Hall '-P 4 2 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' _cell_length_a 19.357(2) _cell_length_b 19.357(2) _cell_length_c 19.357(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7252.5(14) _cell_formula_units_Z 3 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 4.3 _cell_measurement_theta_max 51.9 _exptl_crystal_description cubic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.889 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1851 _exptl_absorpt_coefficient_mu 0.928 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'STOE IPDS' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31576 _diffrn_reflns_av_R_equivalents 0.1063 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1474 _reflns_number_gt 1298 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _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' _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^)+(0.0634P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1474 _refine_ls_number_parameters 47 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1058 _refine_ls_wR_factor_gt 0.1007 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _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 0.0000 0.35518(3) 0.02065(18) Uani 1 4 d S . . Cl1 Cl 0.5000 0.0000 0.5000 0.0277(7) Uani 1 16 d S . . C1 C 0.6518(2) -0.1667(3) 0.3482(2) 0.0403(14) Uani 1 2 d S . . N1 N 0.59591(17) -0.13518(17) 0.32297(18) 0.0398(8) Uani 1 1 d . . . N2 N 0.58676(15) -0.08265(15) 0.36594(16) 0.0310(7) Uani 1 1 d . . . C3 C 0.7409(3) -0.2591(3) 0.3463(3) 0.0477(16) Uani 1 2 d S . . H3 H 0.7606 -0.2394 0.3867 0.057 Uiso 1 2 calc SR . . O1 O 0.5000 0.0000 0.2363(4) 0.105(4) Uani 1 4 d S . . C2 C 0.6826(3) -0.2292(3) 0.3174(3) 0.0494(17) Uani 1 2 d S . . 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 0.0178(3) 0.0161(3) 0.0280(3) 0.000 0.000 0.000 Cl1 0.0240(10) 0.0351(18) 0.0240(10) 0.000 0.000 0.000 C1 0.042(2) 0.038(3) 0.042(2) -0.0189(19) -0.019(3) 0.0189(19) N1 0.0400(18) 0.0326(18) 0.047(2) -0.0195(15) -0.0124(15) 0.0166(14) N2 0.0315(16) 0.0233(15) 0.0383(18) -0.0125(12) -0.0029(12) 0.0107(12) C3 0.050(2) 0.050(2) 0.044(3) -0.024(2) -0.024(2) 0.027(3) O1 0.067(5) 0.217(12) 0.030(4) 0.000 0.000 0.000 C2 0.050(2) 0.047(4) 0.050(2) -0.029(2) -0.023(3) 0.029(2) _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 2.301(8) . ? Cd1 N2 2.329(3) 27 ? Cd1 N2 2.329(3) 28_655 ? Cd1 N2 2.329(3) . ? Cd1 N2 2.329(3) 2_655 ? Cd1 Cl1 2.8032(6) . ? Cl1 Cd1 2.8032(6) 45_655 ? Cl1 Cd1 2.8032(6) 25_656 ? Cl1 Cd1 2.8032(6) 21_556 ? C1 N1 1.335(4) 46_656 ? C1 N1 1.335(4) . ? C1 C2 1.476(7) . ? N1 N2 1.326(4) . ? N2 N2 1.295(6) 46_656 ? C3 C2 1.385(4) 11_656 ? C3 C2 1.385(4) . ? C2 C3 1.385(4) 8_645 ? 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 N2 95.13(8) . 27 ? O1 Cd1 N2 95.13(8) . 28_655 ? N2 Cd1 N2 169.74(16) 27 28_655 ? O1 Cd1 N2 95.13(8) . . ? N2 Cd1 N2 86.79(15) 27 . ? N2 Cd1 N2 92.29(15) 28_655 . ? O1 Cd1 N2 95.13(8) . 2_655 ? N2 Cd1 N2 92.29(15) 27 2_655 ? N2 Cd1 N2 86.79(15) 28_655 2_655 ? N2 Cd1 N2 169.74(16) . 2_655 ? O1 Cd1 Cl1 180.0 . . ? N2 Cd1 Cl1 84.87(8) 27 . ? N2 Cd1 Cl1 84.87(8) 28_655 . ? N2 Cd1 Cl1 84.87(8) . . ? N2 Cd1 Cl1 84.87(8) 2_655 . ? Cd1 Cl1 Cd1 90.0 45_655 . ? Cd1 Cl1 Cd1 90.0 45_655 25_656 ? Cd1 Cl1 Cd1 180.0 . 25_656 ? Cd1 Cl1 Cd1 180.0 45_655 21_556 ? Cd1 Cl1 Cd1 90.0 . 21_556 ? Cd1 Cl1 Cd1 90.0 25_656 21_556 ? N1 C1 N1 112.6(5) 46_656 . ? N1 C1 C2 123.7(2) 46_656 . ? N1 C1 C2 123.7(2) . . ? N2 N1 C1 103.3(3) . . ? N2 N2 N1 110.44(19) 46_656 . ? N2 N2 Cd1 124.97(7) 46_656 . ? N1 N2 Cd1 124.6(2) . . ? C2 C3 C2 121.1(5) 11_656 . ? C3 C2 C3 118.9(5) 8_645 . ? C3 C2 C1 120.5(3) 8_645 . ? C3 C2 C1 120.5(3) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.072 _refine_diff_density_min -0.924 _refine_diff_density_rms 0.096 # Attachment '- Co-BTT.CIF' data_sb125n _database_code_depnum_ccdc_archive 'CCDC 851169' #TrackingRef '- Co-BTT.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H8 Cl Co4 N32 O4' _chemical_formula_weight 1079.79 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' 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 cubic _symmetry_space_group_name_H-M 'P m-3m' _symmetry_space_group_name_Hall '-P 4 2 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' _cell_length_a 18.739(2) _cell_length_b 18.739(2) _cell_length_c 18.739(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6580.0(13) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 53086 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 56.85 _exptl_crystal_description cubic _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1599 _exptl_absorpt_coefficient_mu 0.810 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'STOE IPDS' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65999 _diffrn_reflns_av_R_equivalents 0.0579 _diffrn_reflns_av_sigmaI/netI 0.0113 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 28.03 _reflns_number_total 1619 _reflns_number_gt 1575 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _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' _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^)+(0.0983P)^2^+17.5195P] 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 1619 _refine_ls_number_parameters 47 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0803 _refine_ls_R_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.2379 _refine_ls_wR_factor_gt 0.2359 _refine_ls_goodness_of_fit_ref 1.251 _refine_ls_restrained_S_all 1.251 _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 0.36121(6) 0.5000 0.0330(4) Uani 1 4 d S . . Cl1 Cl 0.0000 0.5000 0.5000 0.0439(9) Uani 1 16 d S . . N2 N 0.07689(17) 0.36927(19) 0.58102(18) 0.0406(8) Uani 1 1 d . . . N1 N 0.13208(18) 0.3251(2) 0.59056(19) 0.0457(9) Uani 1 1 d . . . C2 C 0.2279(3) 0.3192(2) 0.6808(2) 0.0440(14) Uani 1 2 d S . . C1 C 0.1649(3) 0.3508(2) 0.6492(2) 0.0437(14) Uani 1 2 d S . . C3 C 0.2586(3) 0.2586(3) 0.6511(3) 0.0489(16) Uani 1 2 d S . . H3 H 0.2382 0.2382 0.6107 0.059 Uiso 1 2 calc SR . . O1 O 0.0000 0.2501(4) 0.5000 0.082(3) Uani 1 4 d S . . 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 0.0250(5) 0.0454(6) 0.0285(5) 0.000 0.000 0.000 Cl1 0.050(2) 0.0408(13) 0.0408(13) 0.000 0.000 0.000 N2 0.0331(16) 0.051(2) 0.0378(17) -0.0026(14) -0.0058(13) 0.0103(14) N1 0.0380(18) 0.054(2) 0.0452(19) -0.0095(16) -0.0118(15) 0.0138(15) C2 0.045(3) 0.0433(19) 0.0433(19) -0.012(2) -0.0191(19) 0.0191(19) C1 0.038(3) 0.0465(19) 0.0465(19) -0.005(2) -0.0172(18) 0.0172(18) C3 0.051(2) 0.051(2) 0.044(3) -0.021(2) -0.021(2) 0.017(3) O1 0.138(8) 0.033(3) 0.076(5) 0.000 0.000 0.000 _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 O1 2.082(7) . ? Co1 N2 2.098(3) 3_556 ? Co1 N2 2.098(3) . ? Co1 N2 2.098(3) 28 ? Co1 N2 2.098(3) 26_556 ? Co1 Cl1 2.6007(12) . ? Cl1 Co1 2.6007(12) 41_565 ? Cl1 Co1 2.6007(12) 17_556 ? Cl1 Co1 2.6007(12) 25_566 ? N2 N2 1.317(7) 42_566 ? N2 N1 1.337(4) . ? N1 C1 1.348(4) . ? C2 C3 1.390(4) 11_566 ? C2 C3 1.390(4) . ? C2 C1 1.448(7) . ? C1 N1 1.348(4) 42_566 ? C3 C2 1.390(4) 8_656 ? 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 Co1 N2 94.13(11) . 3_556 ? O1 Co1 N2 94.13(11) . . ? N2 Co1 N2 171.7(2) 3_556 . ? O1 Co1 N2 94.13(11) . 28 ? N2 Co1 N2 92.69(18) 3_556 28 ? N2 Co1 N2 86.72(18) . 28 ? O1 Co1 N2 94.13(11) . 26_556 ? N2 Co1 N2 86.72(18) 3_556 26_556 ? N2 Co1 N2 92.69(18) . 26_556 ? N2 Co1 N2 171.7(2) 28 26_556 ? O1 Co1 Cl1 180.000(1) . . ? N2 Co1 Cl1 85.87(11) 3_556 . ? N2 Co1 Cl1 85.87(11) . . ? N2 Co1 Cl1 85.87(11) 28 . ? N2 Co1 Cl1 85.87(11) 26_556 . ? Co1 Cl1 Co1 180.0 41_565 17_556 ? Co1 Cl1 Co1 90.0 41_565 25_566 ? Co1 Cl1 Co1 90.0 17_556 25_566 ? Co1 Cl1 Co1 90.0 41_565 . ? Co1 Cl1 Co1 90.0 17_556 . ? Co1 Cl1 Co1 180.0 25_566 . ? N2 N2 N1 110.1(2) 42_566 . ? N2 N2 Co1 124.23(9) 42_566 . ? N1 N2 Co1 125.7(3) . . ? C1 N1 N2 103.8(3) . . ? C3 C2 C3 118.8(6) 11_566 . ? C3 C2 C1 120.6(3) 11_566 . ? C3 C2 C1 120.6(3) . . ? N1 C1 N1 112.1(5) 42_566 . ? N1 C1 C2 123.9(2) 42_566 . ? N1 C1 C2 123.9(2) . . ? C2 C3 C2 121.2(6) 8_656 . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.03 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.106 _refine_diff_density_min -1.090 _refine_diff_density_rms 0.113