data_cotk2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Tris(mu!2$-(1,4-bis(3-phenyl-1,3-propanediono)benzene))-hexapyridine-tri-cobalt(II), clathrate with Chloroform (1:4.11) ; _chemical_name_common ? _chemical_formula_moiety [Co3Py6L3]*4.11(CHCl3) _chemical_formula_sum 'C106.10 H82.10 Cl12.29 Co3 N6 O12' _chemical_formula_weight 2245.45 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' 'O' 'O' 0.0106 0.0060 '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 trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 24.613(3) _cell_length_b 24.613(3) _cell_length_c 30.349(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 15922(3) _cell_formula_units_Z 6 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used all data _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6879 _exptl_absorpt_coefficient_mu 0.834 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.6869 _exptl_absorpt_correction_T_max 0.8313 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 Bruker Smart CCD _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 67113 _diffrn_reflns_av_R_equivalents 0.0624 _diffrn_reflns_av_sigmaI/netI 0.0397 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 29.72 _reflns_number_total 9945 _reflns_number_gt 5722 _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^)+(0.1505P)^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 9945 _refine_ls_number_parameters 604 _refine_ls_number_restraints 854 _refine_ls_R_factor_all 0.1360 _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.2338 _refine_ls_wR_factor_gt 0.2021 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.009 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co Co 0.398935(17) 0.295505(17) 0.026786(17) 0.04235(17) Uani 1 d . . . O1 O 0.31100(9) 0.21924(9) 0.02562(8) 0.0426(5) Uani 1 d . . . C1 C 0.29838(12) 0.16326(12) 0.03162(11) 0.0377(6) Uani 1 d . . . C11 C 0.23069(12) 0.11637(12) 0.04039(11) 0.0369(6) Uani 1 d . . . C12 C 0.19470(13) 0.13678(13) 0.06294(12) 0.0419(7) Uani 1 d . . . H12 H 0.2129 0.1797 0.0710 0.050 Uiso 1 calc R . . C13 C 0.13293(14) 0.09530(15) 0.07363(14) 0.0513(8) Uani 1 d . . . H13 H 0.1090 0.1095 0.0893 0.062 Uiso 1 calc R . . C14 C 0.10593(14) 0.03264(15) 0.06134(14) 0.0533(9) Uani 1 d . . . H14 H 0.0636 0.0039 0.0689 0.064 Uiso 1 calc R . . C15 C 0.14035(14) 0.01239(14) 0.03828(13) 0.0502(8) Uani 1 d . . . H15 H 0.1213 -0.0302 0.0291 0.060 Uiso 1 calc R . . C16 C 0.20308(13) 0.05366(13) 0.02815(12) 0.0420(7) Uani 1 d . . . H16 H 0.2270 0.0390 0.0129 0.050 Uiso 1 calc R . . C2 C 0.34158(12) 0.14155(13) 0.03247(12) 0.0412(7) Uani 1 d . . . H2 H 0.3256 0.0980 0.0374 0.049 Uiso 1 calc R . . O3 O 0.43520(9) 0.23783(9) 0.01793(9) 0.0484(6) Uani 1 d . . . C3 C 0.40685(12) 0.17972(13) 0.02654(11) 0.0391(7) Uani 1 d . . . C31 C 0.44798(12) 0.15109(13) 0.03134(11) 0.0400(7) Uani 1 d . . . C32 C 0.42532(14) 0.08831(14) 0.04087(13) 0.0484(8) Uani 1 d . . . H32 H 0.3815 0.0614 0.0451 0.058 Uiso 1 calc R . . C33 C 0.46518(13) 0.06418(14) 0.04437(14) 0.0501(9) Uani 1 d . . . H33 H 0.4483 0.0209 0.0506 0.060 Uiso 1 calc R . . C34 C 0.52931(13) 0.10223(13) 0.03897(12) 0.0423(7) Uani 1 d . . . C35 C 0.55193(14) 0.16478(15) 0.02934(17) 0.0636(12) Uani 1 d . . . H35 H 0.5957 0.1917 0.0251 0.076 Uiso 1 calc R . . C36 C 0.51186(14) 0.18900(14) 0.02567(16) 0.0603(11) Uani 1 d . . . H36 H 0.5286 0.2322 0.0192 0.072 Uiso 1 calc R . . O4 O 0.62945(10) 0.11633(10) 0.02715(10) 0.0575(7) Uani 1 d . . . C4 C 0.57527(13) 0.07855(13) 0.04075(12) 0.0427(7) Uani 1 d . . . C5 C 0.55564(14) 0.01865(14) 0.05700(13) 0.0495(8) Uani 1 d . . . H5 H 0.5147 -0.0036 0.0694 0.059 Uiso 1 calc R . . O6 O 0.64637(9) 0.01151(9) 0.04180(8) 0.0452(5) Uani 1 d . . . C6 C 0.59105(13) -0.01176(13) 0.05670(12) 0.0422(7) Uani 1 d . . . C61 C 0.56289(15) -0.07765(15) 0.07444(12) 0.0460(7) Uani 1 d . . . C62 C 0.5026(2) -0.11080(19) 0.09119(19) 0.0785(14) Uani 1 d . . . H62 H 0.4771 -0.0918 0.0918 0.094 Uiso 1 calc R . . C63 C 0.4789(3) -0.1712(2) 0.1070(2) 0.0996(19) Uani 1 d . . . H63 H 0.4374 -0.1933 0.1183 0.119 Uiso 1 calc R . . C64 C 0.5149(2) -0.1994(2) 0.10673(18) 0.0791(14) Uani 1 d . . . H64 H 0.4988 -0.2405 0.1182 0.095 Uiso 1 calc R . . C65 C 0.5745(2) -0.16727(19) 0.08963(16) 0.0678(11) Uani 1 d . . . H65 H 0.5995 -0.1866 0.0898 0.081 Uiso 1 calc R . . C66 C 0.59983(10) -0.10573(9) 0.07165(8) 0.0550(9) Uani 1 d . . . H66 H 0.6402 -0.0848 0.0584 0.066 Uiso 1 calc R . . N7 N 0.39611(10) 0.30543(9) -0.04315(8) 0.0546(8) Uani 1 d R . . C71 C 0.33948(10) 0.27599(9) -0.06543(8) 0.0718(12) Uani 1 d R . . H71 H 0.3011 0.2532 -0.0498 0.086 Uiso 1 calc R . . C72 C 0.3400(4) 0.2806(3) -0.1116(2) 0.105(2) Uani 1 d . . . H72 H 0.3017 0.2607 -0.1276 0.126 Uiso 1 calc R . . C73 C 0.3969(4) 0.3144(4) -0.1339(2) 0.112(2) Uani 1 d . . . H73 H 0.3973 0.3191 -0.1650 0.135 Uiso 1 calc R . . C74 C 0.4521(4) 0.3407(3) -0.1110(2) 0.107(2) Uani 1 d . . . H74 H 0.4913 0.3615 -0.1258 0.128 Uiso 1 calc R . . C75 C 0.4491(2) 0.3362(2) -0.06682(17) 0.0741(12) Uani 1 d . . . H75 H 0.4876 0.3564 -0.0511 0.089 Uiso 1 calc R . . N8 N 0.40388(15) 0.28266(15) 0.09711(12) 0.0576(8) Uani 1 d . . . C81 C 0.4510(3) 0.2804(3) 0.1149(2) 0.106(2) Uani 1 d . . . H81 H 0.4862 0.2887 0.0973 0.127 Uiso 1 calc R . . C82 C 0.4504(5) 0.2657(4) 0.1599(3) 0.136(3) Uani 1 d U . . H82 H 0.4858 0.2656 0.1725 0.164 Uiso 1 calc R . . C83 C 0.4008(6) 0.2520(4) 0.1848(3) 0.135(3) Uani 1 d U . . H83 H 0.4008 0.2424 0.2151 0.162 Uiso 1 calc R . . C84 C 0.3503(4) 0.2516(3) 0.1671(2) 0.114(2) Uani 1 d . . . H84 H 0.3141 0.2413 0.1842 0.137 Uiso 1 calc R . . C85 C 0.3533(3) 0.2668(2) 0.12295(16) 0.0794(14) Uani 1 d . . . H85 H 0.3178 0.2661 0.1100 0.095 Uiso 1 calc R . . C1G C 0.5630(5) 0.4683(4) 0.1640(3) 0.098(3) Uiso 0.331(8) d PD A -1 H1G H 0.5302 0.4368 0.1439 0.117 Uiso 0.331(8) calc PR A -1 Cl1G Cl 0.6362(6) 0.4802(7) 0.1488(3) 0.154(4) Uani 0.331(8) d PDU A -1 Cl2G Cl 0.5470(3) 0.4409(6) 0.2178(4) 0.163(6) Uani 0.331(8) d PDU A -1 Cl3G Cl 0.5633(3) 0.5389(3) 0.1603(2) 0.106(2) Uani 0.331(8) d PDU A -1 C1H C 0.5854(4) 0.4804(4) 0.1560(3) 0.098(3) Uiso 0.301(8) d PD B -2 H1H H 0.5670 0.4729 0.1257 0.117 Uiso 0.301(8) calc PR B -2 Cl1H Cl 0.6656(4) 0.5087(4) 0.1523(3) 0.111(3) Uani 0.301(8) d PDU B -2 Cl2H Cl 0.5504(3) 0.4105(3) 0.1854(5) 0.159(4) Uani 0.301(8) d PDU B -2 Cl3H Cl 0.5729(6) 0.5354(3) 0.1829(6) 0.198(6) Uani 0.301(8) d PDU B -2 C1I C 0.5729(3) 0.5135(5) 0.1894(2) 0.098(3) Uiso 0.206(4) d PD C -3 H1I H 0.5722 0.5532 0.1949 0.117 Uiso 0.206(4) calc PR C -3 Cl1I Cl 0.6455(3) 0.5314(6) 0.1681(3) 0.128(4) Uani 0.206(4) d PDU C -3 Cl2I Cl 0.5596(3) 0.4727(3) 0.23852(19) 0.076(2) Uani 0.206(4) d PDU C -3 Cl3I Cl 0.5147(3) 0.4678(6) 0.1517(2) 0.152(5) Uani 0.206(4) d PDU C -3 C1J C 0.0404(12) 0.034(2) 0.2537(12) 0.098(3) Uiso 0.050(4) d PD D -1 H1J H 0.0722 0.0789 0.2495 0.117 Uiso 0.050(4) calc PR D -1 Cl1J Cl 0.056(2) -0.012(3) 0.2178(18) 0.147(19) Uani 0.050(4) d PDU D -1 Cl2J Cl -0.0341(12) 0.0218(17) 0.2433(11) 0.081(9) Uani 0.050(4) d PDU D -1 Cl3J Cl 0.044(4) 0.012(6) 0.3076(12) 0.35(8) Uani 0.050(4) d PDU D -1 C1K C 0.0272(10) 0.0095(14) 0.2080(6) 0.098(3) Uiso 0.140(7) d PD E -2 H1K H 0.0722 0.0429 0.2114 0.117 Uiso 0.140(7) calc PR E -2 Cl1K Cl -0.012(2) 0.000(2) 0.2574(6) 0.145(11) Uani 0.140(7) d PDU E -2 Cl2K Cl -0.0074(18) 0.0311(16) 0.1669(8) 0.197(14) Uani 0.140(7) d PDU E -2 Cl3K Cl 0.023(3) -0.061(2) 0.1938(10) 0.29(3) Uani 0.140(7) d PDU E -2 C1L C -0.0219(10) 0.0003(11) 0.2113(5) 0.098(3) Uiso 0.099(6) d PD F -3 H1L H -0.0645 -0.0048 0.2159 0.117 Uiso 0.099(6) calc PR F -3 Cl1L Cl -0.0013(17) 0.0154(11) 0.1561(4) 0.071(6) Uani 0.099(6) d PDU F -3 Cl2L Cl -0.023(3) -0.0679(12) 0.2270(9) 0.23(3) Uani 0.099(6) d PDU F -3 Cl3L Cl 0.0326(13) 0.0625(13) 0.2430(6) 0.141(10) Uani 0.099(6) d PDU F -3 C1M C 0.0000 0.0000 0.1645(13) 0.098(3) Uiso 0.089(12) d SPD . 4 H1M H 0.0000 0.0000 0.1316 0.117 Uiso 0.089(12) calc SPR . 4 Cl1M Cl 0.0444(14) -0.0320(16) 0.1836(12) 0.160(17) Uani 0.089(12) d PDU . 4 C1N C 0.0334(9) 0.0324(10) 0.4037(4) 0.098(3) Uiso 0.174(6) d PD D -1 H1N H 0.0800 0.0594 0.4014 0.117 Uiso 0.174(6) calc PR D -1 Cl1N Cl 0.0133(14) 0.0046(14) 0.4572(4) 0.159(9) Uani 0.174(6) d PDU D -1 Cl2N Cl 0.008(2) -0.0306(14) 0.3677(6) 0.309(18) Uani 0.174(6) d PDU D -1 Cl3N Cl -0.0018(14) 0.0761(10) 0.3902(7) 0.174(11) Uani 0.174(6) d PDU D -1 C1P C 0.0000 0.0000 0.3583(9) 0.098(3) Uiso 0.104(8) d SPD . 2 H1P H 0.0000 0.0000 0.3253 0.117 Uiso 0.104(8) calc SPR . 2 Cl1P Cl -0.0026(12) 0.0651(7) 0.3774(8) 0.104(8) Uani 0.104(8) d PDU . 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 Co 0.02281(19) 0.0228(2) 0.0798(4) 0.00271(17) -0.00233(17) 0.01018(14) O1 0.0236(9) 0.0268(9) 0.0768(15) 0.0038(9) -0.0006(9) 0.0121(7) C1 0.0220(11) 0.0261(12) 0.0619(19) -0.0036(12) -0.0044(11) 0.0095(10) C11 0.0230(11) 0.0265(12) 0.0590(19) 0.0010(12) -0.0047(11) 0.0107(10) C12 0.0273(12) 0.0301(13) 0.067(2) -0.0031(13) -0.0031(13) 0.0135(11) C13 0.0277(13) 0.0420(16) 0.082(3) -0.0042(16) 0.0053(15) 0.0157(12) C14 0.0250(13) 0.0335(15) 0.093(3) 0.0026(16) 0.0024(15) 0.0080(11) C15 0.0332(14) 0.0284(13) 0.077(2) -0.0056(14) -0.0041(15) 0.0065(12) C16 0.0282(13) 0.0293(13) 0.065(2) -0.0042(13) -0.0022(13) 0.0121(11) C2 0.0266(12) 0.0259(12) 0.072(2) 0.0009(13) -0.0018(13) 0.0138(10) O3 0.0235(9) 0.0251(9) 0.0952(18) 0.0041(10) -0.0010(10) 0.0110(8) C3 0.0257(12) 0.0281(12) 0.066(2) 0.0034(12) 0.0007(12) 0.0152(10) C31 0.0239(12) 0.0282(12) 0.069(2) -0.0016(13) -0.0040(12) 0.0140(10) C32 0.0262(13) 0.0284(13) 0.089(3) 0.0053(14) 0.0011(14) 0.0123(11) C33 0.0273(13) 0.0265(13) 0.096(3) 0.0052(15) 0.0013(15) 0.0129(11) C34 0.0263(12) 0.0291(13) 0.075(2) -0.0014(13) -0.0029(13) 0.0167(11) C35 0.0231(13) 0.0316(14) 0.138(4) 0.0077(18) 0.0078(17) 0.0150(12) C36 0.0262(13) 0.0269(13) 0.129(4) 0.0083(17) 0.0044(17) 0.0144(11) O4 0.0274(10) 0.0280(10) 0.120(2) 0.0049(11) 0.0041(12) 0.0159(8) C4 0.0263(12) 0.0309(13) 0.075(2) -0.0027(13) -0.0027(13) 0.0172(11) C5 0.0302(13) 0.0340(14) 0.086(3) 0.0040(15) 0.0025(15) 0.0172(12) O6 0.0284(9) 0.0295(9) 0.0795(16) -0.0026(10) -0.0010(10) 0.0159(8) C6 0.0315(13) 0.0307(13) 0.064(2) -0.0047(13) -0.0086(13) 0.0150(11) C61 0.0429(16) 0.0352(14) 0.063(2) -0.0001(14) -0.0026(14) 0.0219(13) C62 0.055(2) 0.048(2) 0.139(4) 0.030(2) 0.023(3) 0.0306(19) C63 0.073(3) 0.054(2) 0.171(6) 0.044(3) 0.037(3) 0.031(2) C64 0.087(3) 0.046(2) 0.110(4) 0.020(2) 0.009(3) 0.038(2) C65 0.080(3) 0.047(2) 0.093(3) 0.006(2) -0.001(2) 0.045(2) C66 0.057(2) 0.0425(17) 0.075(3) -0.0010(16) -0.0018(17) 0.0323(16) N7 0.0556(17) 0.0437(15) 0.077(2) 0.0078(14) 0.0057(15) 0.0340(14) C71 0.080(3) 0.069(3) 0.090(3) 0.000(2) -0.015(2) 0.055(2) C72 0.129(5) 0.105(5) 0.107(5) 0.000(4) -0.032(4) 0.078(4) C73 0.159(7) 0.102(5) 0.079(4) 0.025(4) 0.020(4) 0.069(5) C74 0.138(6) 0.084(4) 0.099(5) 0.013(3) 0.028(4) 0.055(4) C75 0.078(3) 0.053(2) 0.089(3) 0.011(2) 0.024(2) 0.031(2) N8 0.0566(18) 0.0519(17) 0.071(2) -0.0083(15) -0.0173(16) 0.0321(15) C81 0.129(5) 0.123(5) 0.112(5) -0.036(4) -0.061(4) 0.099(4) C82 0.169(7) 0.143(6) 0.141(6) -0.018(5) -0.076(5) 0.111(5) C83 0.215(8) 0.121(5) 0.098(5) 0.006(4) -0.027(5) 0.105(6) C84 0.178(7) 0.068(3) 0.080(4) -0.004(3) -0.013(4) 0.050(4) C85 0.102(4) 0.050(2) 0.069(3) -0.004(2) -0.015(3) 0.026(2) Cl1G 0.197(8) 0.242(10) 0.120(5) -0.008(6) -0.023(5) 0.182(8) Cl2G 0.073(3) 0.189(9) 0.178(8) 0.101(7) -0.016(4) 0.028(5) Cl3G 0.152(5) 0.120(4) 0.086(4) -0.033(3) -0.021(3) 0.099(4) Cl1H 0.137(6) 0.105(5) 0.073(4) 0.018(3) 0.011(4) 0.047(4) Cl2H 0.111(5) 0.075(4) 0.282(11) 0.002(5) -0.029(6) 0.040(3) Cl3H 0.266(12) 0.121(6) 0.228(11) -0.044(6) 0.022(9) 0.113(7) Cl1I 0.095(6) 0.133(8) 0.097(6) 0.012(5) -0.022(5) 0.013(5) Cl2I 0.059(3) 0.081(4) 0.089(4) 0.006(3) -0.017(3) 0.036(3) Cl3I 0.073(5) 0.226(11) 0.115(6) 0.005(6) -0.025(4) 0.044(5) Cl1J 0.14(2) 0.15(2) 0.15(2) 0.004(13) -0.003(13) 0.082(15) Cl2J 0.063(11) 0.092(14) 0.083(13) -0.020(10) 0.004(9) 0.036(10) Cl3J 0.36(8) 0.35(8) 0.35(8) 0.000(7) -0.001(7) 0.18(4) Cl1K 0.144(18) 0.114(11) 0.193(12) -0.014(12) 0.042(11) 0.076(11) Cl2K 0.198(17) 0.196(19) 0.206(18) -0.001(11) -0.004(12) 0.105(13) Cl3K 0.29(3) 0.29(3) 0.29(3) 0.006(13) 0.003(13) 0.138(17) Cl1L 0.080(8) 0.080(12) 0.057(6) 0.005(6) 0.008(8) 0.043(9) Cl2L 0.24(3) 0.22(3) 0.23(3) 0.008(13) -0.004(14) 0.115(17) Cl3L 0.150(14) 0.137(14) 0.143(14) -0.007(10) -0.010(10) 0.077(11) Cl1M 0.151(19) 0.17(2) 0.15(2) -0.002(12) 0.015(11) 0.077(14) Cl1N 0.172(17) 0.129(11) 0.195(10) 0.012(12) 0.018(9) 0.091(12) Cl2N 0.311(19) 0.307(19) 0.310(19) -0.002(7) 0.002(7) 0.156(11) Cl3N 0.156(14) 0.183(14) 0.163(15) -0.005(9) 0.013(10) 0.070(10) Cl1P 0.089(10) 0.124(12) 0.091(11) 0.021(8) -0.005(8) 0.049(8) _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 Co O4 2.025(2) 3_665 ? Co O6 2.034(2) 3_665 ? Co O1 2.0363(19) . ? Co O3 2.037(2) . ? Co N7 2.142(2) . ? Co N8 2.170(4) . ? O1 C1 1.265(3) . ? C1 C2 1.409(4) . ? C1 C11 1.502(4) . ? C11 C16 1.391(4) . ? C11 C12 1.397(4) . ? C12 C13 1.381(4) . ? C13 C14 1.391(5) . ? C14 C15 1.371(5) . ? C15 C16 1.393(4) . ? C2 C3 1.409(4) . ? O3 C3 1.266(3) . ? C3 C31 1.502(4) . ? C31 C36 1.380(4) . ? C31 C32 1.386(4) . ? C32 C33 1.382(4) . ? C33 C34 1.385(4) . ? C34 C35 1.382(4) . ? C34 C4 1.511(4) . ? C35 C36 1.389(4) . ? O4 C4 1.254(4) . ? O4 Co 2.025(2) 2_655 ? C4 C5 1.392(4) . ? C5 C6 1.404(4) . ? O6 C6 1.267(4) . ? O6 Co 2.034(2) 2_655 ? C6 C61 1.509(4) . ? C61 C62 1.384(5) . ? C61 C66 1.393(4) . ? C62 C63 1.383(6) . ? C63 C64 1.371(7) . ? C64 C65 1.373(7) . ? C65 C66 1.427(4) . ? N7 C75 1.342(5) . ? N7 C71 1.3839 . ? C71 C72 1.405(7) . ? C72 C73 1.395(10) . ? C73 C74 1.366(10) . ? C74 C75 1.343(8) . ? N8 C81 1.305(6) . ? N8 C85 1.353(6) . ? C81 C82 1.410(11) . ? C82 C83 1.329(13) . ? C83 C84 1.351(12) . ? C84 C85 1.382(8) . ? C1G Cl2G 1.735(3) . ? C1G Cl3G 1.736(3) . ? C1G Cl1G 1.737(3) . ? C1H Cl1H 1.736(3) . ? C1H Cl2H 1.736(3) . ? C1H Cl3H 1.736(3) . ? C1I Cl2I 1.736(3) . ? C1I Cl1I 1.736(3) . ? C1I Cl3I 1.736(3) . ? C1J Cl2J 1.736(4) . ? C1J Cl1J 1.736(3) . ? C1J Cl3J 1.736(4) . ? Cl3J Cl2N 2.07(7) . ? C1K Cl1K 1.736(3) . ? C1K Cl2K 1.736(3) . ? C1K Cl3K 1.736(3) . ? C1L Cl3L 1.736(3) . ? C1L Cl2L 1.736(3) . ? C1L Cl1L 1.736(3) . ? C1M Cl1M 1.736(3) 2 ? C1M Cl1M 1.736(3) 3 ? C1M Cl1M 1.736(3) . ? C1N Cl2N 1.736(4) . ? C1N Cl3N 1.736(3) . ? C1N Cl1N 1.736(3) . ? C1P Cl1P 1.736(3) 2 ? C1P Cl1P 1.736(3) 3 ? C1P Cl1P 1.736(3) . ? 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 O4 Co O6 89.07(8) 3_665 3_665 ? O4 Co O1 178.96(9) 3_665 . ? O6 Co O1 91.85(8) 3_665 . ? O4 Co O3 89.73(8) 3_665 . ? O6 Co O3 174.51(10) 3_665 . ? O1 Co O3 89.40(8) . . ? O4 Co N7 88.98(11) 3_665 . ? O6 Co N7 95.38(9) 3_665 . ? O1 Co N7 90.45(9) . . ? O3 Co N7 89.96(9) . . ? O4 Co N8 90.88(12) 3_665 . ? O6 Co N8 87.40(11) 3_665 . ? O1 Co N8 89.65(11) . . ? O3 Co N8 87.26(11) . . ? N7 Co N8 177.21(10) . . ? C1 O1 Co 124.79(17) . . ? O1 C1 C2 126.5(2) . . ? O1 C1 C11 115.9(2) . . ? C2 C1 C11 117.6(2) . . ? C16 C11 C12 119.0(3) . . ? C16 C11 C1 123.0(3) . . ? C12 C11 C1 118.0(2) . . ? C13 C12 C11 120.7(3) . . ? C12 C13 C14 119.7(3) . . ? C15 C14 C13 120.0(3) . . ? C14 C15 C16 120.6(3) . . ? C11 C16 C15 119.9(3) . . ? C1 C2 C3 124.7(2) . . ? C3 O3 Co 125.01(18) . . ? O3 C3 C2 125.5(2) . . ? O3 C3 C31 115.5(2) . . ? C2 C3 C31 119.1(2) . . ? C36 C31 C32 117.9(3) . . ? C36 C31 C3 118.5(2) . . ? C32 C31 C3 123.6(2) . . ? C33 C32 C31 121.3(3) . . ? C32 C33 C34 121.0(3) . . ? C35 C34 C33 117.8(3) . . ? C35 C34 C4 118.4(2) . . ? C33 C34 C4 123.7(3) . . ? C34 C35 C36 121.2(3) . . ? C31 C36 C35 120.9(3) . . ? C4 O4 Co 126.91(19) . 2_655 ? O4 C4 C5 125.4(3) . . ? O4 C4 C34 115.2(2) . . ? C5 C4 C34 119.4(3) . . ? C4 C5 C6 125.6(3) . . ? C6 O6 Co 125.58(18) . 2_655 ? O6 C6 C5 125.1(3) . . ? O6 C6 C61 115.2(3) . . ? C5 C6 C61 119.8(3) . . ? C62 C61 C66 120.2(3) . . ? C62 C61 C6 123.1(3) . . ? C66 C61 C6 116.7(3) . . ? C63 C62 C61 120.8(4) . . ? C64 C63 C62 120.6(5) . . ? C63 C64 C65 119.0(4) . . ? C64 C65 C66 122.0(3) . . ? C61 C66 C65 117.1(3) . . ? C75 N7 C71 118.3(3) . . ? C75 N7 Co 121.1(3) . . ? C71 N7 Co 120.41(6) . . ? N7 C71 C72 118.6(3) . . ? C73 C72 C71 119.8(6) . . ? C74 C73 C72 120.0(6) . . ? C75 C74 C73 117.9(7) . . ? N7 C75 C74 125.4(6) . . ? C81 N8 C85 117.1(5) . . ? C81 N8 Co 122.0(4) . . ? C85 N8 Co 120.1(3) . . ? N8 C81 C82 121.2(7) . . ? C83 C82 C81 120.3(7) . . ? C82 C83 C84 120.1(8) . . ? C83 C84 C85 117.3(8) . . ? N8 C85 C84 123.9(6) . . ? Cl2G C1G Cl3G 109.7(3) . . ? Cl2G C1G Cl1G 109.3(3) . . ? Cl3G C1G Cl1G 109.2(3) . . ? Cl1H C1H Cl2H 109.4(3) . . ? Cl1H C1H Cl3H 109.0(4) . . ? Cl2H C1H Cl3H 109.6(4) . . ? Cl2I C1I Cl1I 109.8(4) . . ? Cl2I C1I Cl3I 109.6(4) . . ? Cl1I C1I Cl3I 109.3(4) . . ? Cl2J C1J Cl1J 109.4(4) . . ? Cl2J C1J Cl3J 109.4(4) . . ? Cl1J C1J Cl3J 109.4(4) . . ? C1J Cl3J Cl2N 156(4) . . ? Cl1K C1K Cl2K 109.4(4) . . ? Cl1K C1K Cl3K 109.4(4) . . ? Cl2K C1K Cl3K 109.4(4) . . ? Cl3L C1L Cl2L 109.4(4) . . ? Cl3L C1L Cl1L 109.3(4) . . ? Cl2L C1L Cl1L 109.4(4) . . ? Cl1M C1M Cl1M 109.4(3) 2 3 ? Cl1M C1M Cl1M 109.4(3) 2 . ? Cl1M C1M Cl1M 109.4(3) 3 . ? Cl2N C1N Cl3N 109.4(4) . . ? Cl2N C1N Cl1N 109.4(4) . . ? Cl3N C1N Cl1N 109.4(4) . . ? C1N Cl2N Cl3J 103(4) . . ? Cl1P C1P Cl1P 109.4(3) 2 3 ? Cl1P C1P Cl1P 109.4(3) 2 . ? Cl1P C1P Cl1P 109.4(3) 3 . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 29.72 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.110 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.121