# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Wanzhi Chen' _publ_contact_author_email CHENWZZ@ZJU.EDU.CN _publ_section_title ; Cobalt(IIII) Complexes Bearing Bidentate, Tridentate, and Tetradentate N-Heterocyclic Carbenes: Synthesis, X-ray Structures, and Catalytic Activities ; loop_ _publ_author_name 'Wanzhi Chen' 'Chunxin Lu' 'Bin Lui' 'Zhenxing Xi' # Attachment 'Co.cif' data_complex1 _database_code_depnum_ccdc_archive 'CCDC 725129' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H16 Cl2 Co F6 N8 P' _chemical_formula_weight 595.17 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 '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 11.9506(14) _cell_length_b 14.151(2) _cell_length_c 13.1773(19) _cell_angle_alpha 90.00 _cell_angle_beta 92.545(2) _cell_angle_gamma 90.00 _cell_volume 2226.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.776 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.156 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7230 _exptl_absorpt_correction_T_max 0.8549 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11006 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 25.01 _reflns_number_total 3900 _reflns_number_gt 2943 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0473P)^2^+1.8406P] 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 3900 _refine_ls_number_parameters 346 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0879 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _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 Co1 Co 0.27008(4) 0.16647(3) 0.34668(3) 0.03110(15) Uani 1 1 d . . . Cl1 Cl 0.21902(8) 0.24718(6) 0.20061(7) 0.0461(2) Uani 1 1 d . . . Cl2 Cl 0.38027(8) 0.06058(7) 0.26758(8) 0.0525(3) Uani 1 1 d . . . F1 F 0.3697(3) 0.6711(3) 0.3657(3) 0.1159(12) Uani 1 1 d . A . F2 F 0.1075(2) 0.7022(3) 0.3568(3) 0.1189(13) Uani 1 1 d . A . F3 F 0.2573(7) 0.7787(5) 0.3933(12) 0.121(4) Uani 0.546(11) 1 d P A 1 F4 F 0.2495(9) 0.6989(9) 0.2435(8) 0.106(4) Uani 0.546(11) 1 d P A 1 F5 F 0.2331(7) 0.5670(5) 0.3259(7) 0.104(3) Uani 0.546(11) 1 d P A 1 F6 F 0.2347(8) 0.6410(8) 0.4740(5) 0.090(3) Uani 0.546(11) 1 d P A 1 F3' F 0.2482(8) 0.7524(12) 0.4665(7) 0.117(5) Uani 0.454(11) 1 d P A 2 F4' F 0.2454(10) 0.7957(9) 0.3078(12) 0.140(5) Uani 0.454(11) 1 d P A 2 F5' F 0.2169(13) 0.6519(13) 0.2556(11) 0.145(8) Uani 0.454(11) 1 d P A 2 F6' F 0.2159(12) 0.6065(10) 0.4212(16) 0.169(8) Uani 0.454(11) 1 d P A 2 N1 N 0.2276(2) 0.02665(19) 0.4839(2) 0.0412(7) Uani 1 1 d . . . N2 N 0.3747(2) 0.0923(2) 0.5485(2) 0.0409(7) Uani 1 1 d . . . N3 N 0.1500(2) 0.07351(19) 0.3319(2) 0.0365(7) Uani 1 1 d . . . N4 N 0.0738(3) -0.0590(2) 0.4168(3) 0.0544(9) Uani 1 1 d . . . N5 N 0.2502(2) 0.33410(18) 0.4471(2) 0.0369(7) Uani 1 1 d . . . N6 N 0.0821(2) 0.2823(2) 0.4380(2) 0.0386(7) Uani 1 1 d . . . N7 N 0.3897(2) 0.25814(19) 0.3688(2) 0.0345(6) Uani 1 1 d . . . N8 N 0.4252(3) 0.4083(2) 0.4454(2) 0.0490(8) Uani 1 1 d . . . P1 P 0.23921(10) 0.68416(11) 0.36097(9) 0.0705(4) Uani 1 1 d . . . C1 C 0.3015(3) 0.0984(2) 0.4702(2) 0.0330(7) Uani 1 1 d . . . C2 C 0.3471(3) 0.0172(3) 0.6107(3) 0.0535(10) Uani 1 1 d . . . H2 H 0.3859 -0.0007 0.6704 0.064 Uiso 1 1 calc R . . C3 C 0.2565(3) -0.0244(3) 0.5710(3) 0.0562(11) Uani 1 1 d . . . H3 H 0.2199 -0.0769 0.5960 0.067 Uiso 1 1 calc R . . C4 C 0.1448(3) 0.0113(2) 0.4078(3) 0.0405(8) Uani 1 1 d . . . C5 C 0.0011(4) -0.0694(3) 0.3373(4) 0.0616(12) Uani 1 1 d . . . H5 H -0.0506 -0.1185 0.3385 0.074 Uiso 1 1 calc R . . C6 C -0.0007(3) -0.0120(3) 0.2553(3) 0.0594(11) Uani 1 1 d . . . H6 H -0.0519 -0.0216 0.2010 0.071 Uiso 1 1 calc R . . C7 C 0.0755(3) 0.0613(3) 0.2543(3) 0.0495(10) Uani 1 1 d . . . H7 H 0.0749 0.1024 0.1993 0.059 Uiso 1 1 calc R . . C8 C 0.4715(3) 0.1533(3) 0.5715(3) 0.0578(11) Uani 1 1 d . . . H8A H 0.5149 0.1593 0.5122 0.087 Uiso 1 1 calc R . . H8B H 0.5171 0.1261 0.6258 0.087 Uiso 1 1 calc R . . H8C H 0.4461 0.2146 0.5916 0.087 Uiso 1 1 calc R . . C9 C 0.1860(3) 0.2596(2) 0.4151(2) 0.0331(7) Uani 1 1 d . . . C10 C 0.1848(3) 0.4036(3) 0.4899(3) 0.0455(9) Uani 1 1 d . . . H10 H 0.2092 0.4610 0.5172 0.055 Uiso 1 1 calc R . . C11 C 0.0805(3) 0.3713(3) 0.4838(3) 0.0434(9) Uani 1 1 d . . . H11 H 0.0175 0.4024 0.5061 0.052 Uiso 1 1 calc R . . C12 C 0.3622(3) 0.3356(2) 0.4208(2) 0.0354(8) Uani 1 1 d . . . C13 C 0.5294(3) 0.4046(3) 0.4116(3) 0.0552(11) Uani 1 1 d . . . H13 H 0.5785 0.4540 0.4271 0.066 Uiso 1 1 calc R . . C14 C 0.5661(3) 0.3305(3) 0.3551(3) 0.0514(10) Uani 1 1 d . . . H14 H 0.6382 0.3300 0.3313 0.062 Uiso 1 1 calc R . . C15 C 0.4943(3) 0.2575(3) 0.3345(3) 0.0438(9) Uani 1 1 d . . . H15 H 0.5178 0.2066 0.2962 0.053 Uiso 1 1 calc R . . C16 C -0.0206(3) 0.2303(3) 0.4102(3) 0.0569(11) Uani 1 1 d . . . H16A H -0.0254 0.2203 0.3381 0.085 Uiso 1 1 calc R . . H16B H -0.0843 0.2661 0.4300 0.085 Uiso 1 1 calc R . . H16C H -0.0195 0.1703 0.4443 0.085 Uiso 1 1 calc R . . 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 0.0323(3) 0.0313(2) 0.0298(2) -0.00226(19) 0.00161(18) -0.00318(19) Cl1 0.0521(6) 0.0494(5) 0.0364(5) 0.0058(4) -0.0015(4) -0.0006(4) Cl2 0.0502(6) 0.0480(5) 0.0599(6) -0.0148(5) 0.0093(5) 0.0039(4) F1 0.0576(18) 0.174(4) 0.117(3) -0.024(3) 0.0139(18) -0.006(2) F2 0.0524(17) 0.208(4) 0.095(2) 0.022(3) -0.0082(16) -0.018(2) F3 0.118(6) 0.059(4) 0.183(13) -0.026(6) -0.029(9) -0.011(4) F4 0.095(6) 0.155(10) 0.068(5) 0.045(7) 0.010(4) -0.026(6) F5 0.137(6) 0.083(5) 0.093(5) -0.026(4) 0.020(4) -0.029(4) F6 0.091(5) 0.131(8) 0.048(3) -0.003(4) 0.008(3) 0.021(5) F3' 0.071(5) 0.207(14) 0.072(6) -0.058(7) -0.003(5) 0.003(6) F4' 0.147(9) 0.121(9) 0.157(11) 0.059(9) 0.064(8) -0.007(6) F5' 0.130(11) 0.198(18) 0.106(13) -0.103(13) -0.023(8) 0.043(10) F6' 0.174(11) 0.096(10) 0.24(2) 0.110(13) 0.019(14) -0.018(8) N1 0.0427(17) 0.0358(16) 0.0446(17) 0.0075(14) -0.0023(14) -0.0029(13) N2 0.0410(17) 0.0448(17) 0.0365(16) 0.0035(14) -0.0029(13) -0.0005(14) N3 0.0354(16) 0.0369(15) 0.0371(16) -0.0045(13) -0.0007(13) -0.0039(12) N4 0.051(2) 0.0401(18) 0.072(2) 0.0044(16) 0.0006(18) -0.0144(15) N5 0.0431(17) 0.0322(15) 0.0356(16) -0.0044(12) 0.0042(13) -0.0018(13) N6 0.0373(17) 0.0458(17) 0.0329(15) 0.0003(13) 0.0042(13) 0.0021(13) N7 0.0358(16) 0.0379(15) 0.0299(15) -0.0004(12) 0.0034(12) -0.0035(12) N8 0.050(2) 0.0427(18) 0.054(2) -0.0094(15) 0.0048(16) -0.0151(15) P1 0.0495(7) 0.1104(11) 0.0517(7) 0.0018(7) 0.0037(5) -0.0218(7) C1 0.0344(18) 0.0304(17) 0.0343(18) -0.0024(14) 0.0027(15) -0.0029(14) C2 0.058(3) 0.056(2) 0.045(2) 0.0143(19) -0.0059(19) 0.003(2) C3 0.058(3) 0.050(2) 0.060(3) 0.023(2) -0.001(2) -0.007(2) C4 0.039(2) 0.0337(19) 0.049(2) -0.0015(17) 0.0036(17) -0.0008(15) C5 0.051(3) 0.047(2) 0.086(3) -0.011(2) 0.003(2) -0.020(2) C6 0.049(2) 0.066(3) 0.062(3) -0.019(2) -0.008(2) -0.015(2) C7 0.046(2) 0.058(2) 0.044(2) -0.0069(18) -0.0062(18) -0.0062(19) C8 0.051(2) 0.073(3) 0.048(2) 0.006(2) -0.0160(19) -0.014(2) C9 0.0385(19) 0.0345(18) 0.0264(17) 0.0034(14) 0.0028(14) -0.0021(15) C10 0.061(3) 0.0336(19) 0.042(2) -0.0073(16) 0.0079(18) 0.0023(17) C11 0.050(2) 0.043(2) 0.037(2) -0.0013(16) 0.0082(17) 0.0108(18) C12 0.0379(19) 0.0372(19) 0.0314(17) 0.0004(15) 0.0024(15) -0.0048(15) C13 0.051(3) 0.056(2) 0.059(3) -0.008(2) 0.007(2) -0.023(2) C14 0.040(2) 0.062(3) 0.053(2) -0.004(2) 0.0097(18) -0.0129(19) C15 0.045(2) 0.046(2) 0.041(2) -0.0042(17) 0.0083(17) -0.0048(17) C16 0.040(2) 0.058(3) 0.074(3) -0.004(2) 0.009(2) -0.0059(19) _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 C9 1.907(3) . ? Co1 C1 1.915(3) . ? Co1 N7 1.942(3) . ? Co1 N3 1.950(3) . ? Co1 Cl2 2.2777(10) . ? Co1 Cl1 2.2973(10) . ? F1 P1 1.569(3) . ? F2 P1 1.593(3) . ? F3 P1 1.417(7) . ? F4 P1 1.573(10) . ? F5 P1 1.723(7) . ? F6 P1 1.613(8) . ? F3' P1 1.692(9) . ? F4' P1 1.730(10) . ? F5' P1 1.475(11) . ? F6' P1 1.391(9) . ? N1 C1 1.362(4) . ? N1 C3 1.387(5) . ? N1 C4 1.394(4) . ? N2 C1 1.326(4) . ? N2 C2 1.391(5) . ? N2 C8 1.465(5) . ? N3 C4 1.336(4) . ? N3 C7 1.337(4) . ? N4 C4 1.317(4) . ? N4 C5 1.339(5) . ? N5 C9 1.360(4) . ? N5 C10 1.391(4) . ? N5 C12 1.397(4) . ? N6 C9 1.331(4) . ? N6 C11 1.398(4) . ? N6 C16 1.463(5) . ? N7 C12 1.341(4) . ? N7 C15 1.349(4) . ? N8 C12 1.308(4) . ? N8 C13 1.342(5) . ? C2 C3 1.320(6) . ? C5 C6 1.351(6) . ? C6 C7 1.380(5) . ? C10 C11 1.327(5) . ? C13 C14 1.369(6) . ? C14 C15 1.362(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 C9 Co1 C1 91.91(14) . . ? C9 Co1 N7 82.37(13) . . ? C1 Co1 N7 95.37(12) . . ? C9 Co1 N3 96.47(13) . . ? C1 Co1 N3 82.02(13) . . ? N7 Co1 N3 177.12(12) . . ? C9 Co1 Cl2 176.42(10) . . ? C1 Co1 Cl2 87.87(10) . . ? N7 Co1 Cl2 94.09(9) . . ? N3 Co1 Cl2 87.04(9) . . ? C9 Co1 Cl1 85.78(10) . . ? C1 Co1 Cl1 175.89(10) . . ? N7 Co1 Cl1 87.70(8) . . ? N3 Co1 Cl1 94.86(9) . . ? Cl2 Co1 Cl1 94.65(4) . . ? C1 N1 C3 111.0(3) . . ? C1 N1 C4 117.7(3) . . ? C3 N1 C4 131.1(3) . . ? C1 N2 C2 110.0(3) . . ? C1 N2 C8 127.6(3) . . ? C2 N2 C8 122.3(3) . . ? C4 N3 C7 115.8(3) . . ? C4 N3 Co1 115.3(2) . . ? C7 N3 Co1 128.8(3) . . ? C4 N4 C5 114.2(3) . . ? C9 N5 C10 110.8(3) . . ? C9 N5 C12 117.9(3) . . ? C10 N5 C12 130.7(3) . . ? C9 N6 C11 110.3(3) . . ? C9 N6 C16 127.1(3) . . ? C11 N6 C16 122.3(3) . . ? C12 N7 C15 115.4(3) . . ? C12 N7 Co1 115.3(2) . . ? C15 N7 Co1 129.2(2) . . ? C12 N8 C13 114.8(3) . . ? F6' P1 F3 127.3(10) . . ? F6' P1 F5' 105.1(12) . . ? F3 P1 F5' 126.4(9) . . ? F6' P1 F1 96.2(6) . . ? F3 P1 F1 87.8(4) . . ? F5' P1 F1 98.0(6) . . ? F6' P1 F4 133.9(10) . . ? F3 P1 F4 98.8(7) . . ? F5' P1 F4 29.8(7) . . ? F1 P1 F4 86.2(5) . . ? F6' P1 F2 85.6(6) . . ? F3 P1 F2 89.8(4) . . ? F5' P1 F2 83.1(6) . . ? F1 P1 F2 177.5(2) . . ? F4 P1 F2 93.7(5) . . ? F6' P1 F6 32.7(8) . . ? F3 P1 F6 95.2(6) . . ? F5' P1 F6 137.8(9) . . ? F1 P1 F6 89.6(4) . . ? F4 P1 F6 165.2(6) . . ? F2 P1 F6 91.1(4) . . ? F6' P1 F3' 89.4(9) . . ? F3 P1 F3' 37.9(5) . . ? F5' P1 F3' 162.3(9) . . ? F1 P1 F3' 90.4(3) . . ? F4 P1 F3' 136.7(7) . . ? F2 P1 F3' 87.9(4) . . ? F6 P1 F3' 57.4(5) . . ? F6' P1 F5 52.1(9) . . ? F3 P1 F5 173.4(5) . . ? F5' P1 F5 56.3(7) . . ? F1 P1 F5 85.8(3) . . ? F4 P1 F5 82.4(5) . . ? F2 P1 F5 96.6(3) . . ? F6 P1 F5 83.2(4) . . ? F3' P1 F5 140.4(6) . . ? F6' P1 F4' 164.8(9) . . ? F3 P1 F4' 41.6(6) . . ? F5' P1 F4' 84.8(8) . . ? F1 P1 F4' 93.7(4) . . ? F4 P1 F4' 58.2(6) . . ? F2 P1 F4' 84.2(4) . . ? F6 P1 F4' 136.3(6) . . ? F3' P1 F4' 79.1(7) . . ? F5 P1 F4' 140.5(6) . . ? N2 C1 N1 105.0(3) . . ? N2 C1 Co1 142.4(3) . . ? N1 C1 Co1 112.6(2) . . ? C3 C2 N2 108.6(3) . . ? C2 C3 N1 105.4(3) . . ? N4 C4 N3 128.1(3) . . ? N4 C4 N1 119.5(3) . . ? N3 C4 N1 112.4(3) . . ? N4 C5 C6 123.1(4) . . ? C5 C6 C7 118.1(4) . . ? N3 C7 C6 120.5(4) . . ? N6 C9 N5 105.2(3) . . ? N6 C9 Co1 142.2(3) . . ? N5 C9 Co1 112.4(2) . . ? C11 C10 N5 106.0(3) . . ? C10 C11 N6 107.8(3) . . ? N8 C12 N7 128.2(3) . . ? N8 C12 N5 119.9(3) . . ? N7 C12 N5 111.9(3) . . ? N8 C13 C14 122.3(3) . . ? C15 C14 C13 118.4(4) . . ? N7 C15 C14 120.9(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Co1 N3 C4 -90.6(3) . . . . ? C1 Co1 N3 C4 0.4(2) . . . . ? N7 Co1 N3 C4 -25(2) . . . . ? Cl2 Co1 N3 C4 88.7(2) . . . . ? Cl1 Co1 N3 C4 -176.9(2) . . . . ? C9 Co1 N3 C7 92.5(3) . . . . ? C1 Co1 N3 C7 -176.5(3) . . . . ? N7 Co1 N3 C7 159(2) . . . . ? Cl2 Co1 N3 C7 -88.3(3) . . . . ? Cl1 Co1 N3 C7 6.2(3) . . . . ? C9 Co1 N7 C12 2.5(2) . . . . ? C1 Co1 N7 C12 -88.7(2) . . . . ? N3 Co1 N7 C12 -64(2) . . . . ? Cl2 Co1 N7 C12 -176.9(2) . . . . ? Cl1 Co1 N7 C12 88.6(2) . . . . ? C9 Co1 N7 C15 -173.4(3) . . . . ? C1 Co1 N7 C15 95.4(3) . . . . ? N3 Co1 N7 C15 120(2) . . . . ? Cl2 Co1 N7 C15 7.2(3) . . . . ? Cl1 Co1 N7 C15 -87.3(3) . . . . ? C2 N2 C1 N1 0.0(4) . . . . ? C8 N2 C1 N1 -179.4(3) . . . . ? C2 N2 C1 Co1 -175.6(3) . . . . ? C8 N2 C1 Co1 5.0(6) . . . . ? C3 N1 C1 N2 -0.5(4) . . . . ? C4 N1 C1 N2 -175.3(3) . . . . ? C3 N1 C1 Co1 176.6(3) . . . . ? C4 N1 C1 Co1 1.8(4) . . . . ? C9 Co1 C1 N2 -89.5(4) . . . . ? N7 Co1 C1 N2 -7.0(4) . . . . ? N3 Co1 C1 N2 174.2(4) . . . . ? Cl2 Co1 C1 N2 86.9(4) . . . . ? Cl1 Co1 C1 N2 -145.2(11) . . . . ? C9 Co1 C1 N1 95.1(2) . . . . ? N7 Co1 C1 N1 177.6(2) . . . . ? N3 Co1 C1 N1 -1.2(2) . . . . ? Cl2 Co1 C1 N1 -88.5(2) . . . . ? Cl1 Co1 C1 N1 39.4(15) . . . . ? C1 N2 C2 C3 0.5(5) . . . . ? C8 N2 C2 C3 179.9(4) . . . . ? N2 C2 C3 N1 -0.7(5) . . . . ? C1 N1 C3 C2 0.8(5) . . . . ? C4 N1 C3 C2 174.6(4) . . . . ? C5 N4 C4 N3 2.3(6) . . . . ? C5 N4 C4 N1 -177.2(3) . . . . ? C7 N3 C4 N4 -1.8(5) . . . . ? Co1 N3 C4 N4 -179.1(3) . . . . ? C7 N3 C4 N1 177.8(3) . . . . ? Co1 N3 C4 N1 0.5(4) . . . . ? C1 N1 C4 N4 178.1(3) . . . . ? C3 N1 C4 N4 4.6(6) . . . . ? C1 N1 C4 N3 -1.5(4) . . . . ? C3 N1 C4 N3 -175.0(4) . . . . ? C4 N4 C5 C6 -1.0(6) . . . . ? N4 C5 C6 C7 -0.6(7) . . . . ? C4 N3 C7 C6 -0.1(5) . . . . ? Co1 N3 C7 C6 176.8(3) . . . . ? C5 C6 C7 N3 1.2(6) . . . . ? C11 N6 C9 N5 0.4(4) . . . . ? C16 N6 C9 N5 173.3(3) . . . . ? C11 N6 C9 Co1 -173.4(3) . . . . ? C16 N6 C9 Co1 -0.4(6) . . . . ? C10 N5 C9 N6 -0.2(4) . . . . ? C12 N5 C9 N6 -171.8(3) . . . . ? C10 N5 C9 Co1 175.7(2) . . . . ? C12 N5 C9 Co1 4.1(4) . . . . ? C1 Co1 C9 N6 -94.8(4) . . . . ? N7 Co1 C9 N6 170.0(4) . . . . ? N3 Co1 C9 N6 -12.7(4) . . . . ? Cl2 Co1 C9 N6 179(64) . . . . ? Cl1 Co1 C9 N6 81.8(4) . . . . ? C1 Co1 C9 N5 91.7(2) . . . . ? N7 Co1 C9 N5 -3.5(2) . . . . ? N3 Co1 C9 N5 173.9(2) . . . . ? Cl2 Co1 C9 N5 5.4(18) . . . . ? Cl1 Co1 C9 N5 -91.7(2) . . . . ? C9 N5 C10 C11 0.0(4) . . . . ? C12 N5 C10 C11 170.1(3) . . . . ? N5 C10 C11 N6 0.3(4) . . . . ? C9 N6 C11 C10 -0.4(4) . . . . ? C16 N6 C11 C10 -173.8(3) . . . . ? C13 N8 C12 N7 1.6(5) . . . . ? C13 N8 C12 N5 -176.5(3) . . . . ? C15 N7 C12 N8 -2.7(5) . . . . ? Co1 N7 C12 N8 -179.2(3) . . . . ? C15 N7 C12 N5 175.5(3) . . . . ? Co1 N7 C12 N5 -1.0(3) . . . . ? C9 N5 C12 N8 176.3(3) . . . . ? C10 N5 C12 N8 6.8(5) . . . . ? C9 N5 C12 N7 -2.0(4) . . . . ? C10 N5 C12 N7 -171.6(3) . . . . ? C12 N8 C13 C14 0.5(6) . . . . ? N8 C13 C14 C15 -1.3(6) . . . . ? C12 N7 C15 C14 1.7(5) . . . . ? Co1 N7 C15 C14 177.6(3) . . . . ? C13 C14 C15 N7 0.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.355 _refine_diff_density_min -0.364 _refine_diff_density_rms 0.068 #===End data_complex2 _database_code_depnum_ccdc_archive 'CCDC 725130' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H22 Cl Co F12 N10 P2' _chemical_formula_weight 858.86 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0710(10) _cell_length_b 11.5700(11) _cell_length_c 13.3660(16) _cell_angle_alpha 84.192(2) _cell_angle_beta 78.4400(10) _cell_angle_gamma 70.3810(10) _cell_volume 1578.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.807 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8367 _exptl_absorpt_correction_T_max 0.8843 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8294 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0691 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.01 _reflns_number_total 5477 _reflns_number_gt 3431 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0646P)^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 5477 _refine_ls_number_parameters 524 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0873 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1283 _refine_ls_wR_factor_gt 0.1137 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.942 _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 Co1 Co 0.00361(5) 0.25884(5) 0.26950(4) 0.03592(18) Uani 1 1 d . . . Cl1 Cl -0.16427(11) 0.30377(11) 0.40194(8) 0.0514(3) Uani 1 1 d . . . F1 F 0.6891(19) 0.2471(13) 1.0332(12) 0.098(4) Uani 0.50 1 d P A 1 F2 F 0.7174(19) 0.1089(12) 0.8352(11) 0.108(5) Uani 0.50 1 d P A 1 F3 F 0.7505(12) 0.2768(9) 0.8633(9) 0.110(3) Uani 0.50 1 d P A 1 F4 F 0.5556(14) 0.2659(15) 0.9228(14) 0.113(5) Uani 0.50 1 d P A 1 F5 F 0.6325(11) 0.0928(9) 1.0019(9) 0.099(3) Uani 0.50 1 d P A 1 F6 F 0.8306(17) 0.0957(15) 0.9509(15) 0.139(6) Uani 0.50 1 d P A 1 F1' F 0.6738(19) 0.1855(16) 1.0446(14) 0.156(8) Uani 0.50 1 d P A 2 F2' F 0.7228(19) 0.1761(19) 0.8143(14) 0.168(8) Uani 0.50 1 d P A 2 F3' F 0.6012(16) 0.3111(17) 0.9294(17) 0.153(6) Uani 0.50 1 d P A 2 F4' F 0.5916(11) 0.1304(15) 0.9316(13) 0.148(5) Uani 0.50 1 d P A 2 F5' F 0.8065(17) 0.0504(13) 0.9280(16) 0.117(7) Uani 0.50 1 d P A 2 F6' F 0.8164(11) 0.2256(14) 0.9236(13) 0.135(4) Uani 0.50 1 d P A 2 F7 F 0.4376(4) 0.3253(4) 0.7175(3) 0.1139(13) Uani 1 1 d . . . F8 F 0.3422(4) 0.1392(3) 0.6242(3) 0.1063(12) Uani 1 1 d . . . F9 F 0.3812(5) 0.3132(4) 0.5721(3) 0.1381(17) Uani 1 1 d . . . F10 F 0.2452(3) 0.3073(4) 0.7126(4) 0.1275(15) Uani 1 1 d . . . F11 F 0.3903(4) 0.1528(4) 0.7728(3) 0.1265(15) Uani 1 1 d . . . F12 F 0.5325(3) 0.1554(4) 0.6360(4) 0.1457(18) Uani 1 1 d . . . P1 P 0.69814(13) 0.18301(14) 0.93106(11) 0.0586(4) Uani 1 1 d . . . P2 P 0.39264(14) 0.23264(14) 0.67091(11) 0.0633(4) Uani 1 1 d . . . N1 N 0.0981(4) 0.0282(3) 0.3533(3) 0.0467(9) Uani 1 1 d . . . N2 N 0.1595(3) 0.1490(3) 0.4264(3) 0.0468(9) Uani 1 1 d . . . N3 N -0.0405(3) 0.1143(3) 0.2427(3) 0.0416(8) Uani 1 1 d . . . N4 N -0.0054(4) -0.0951(3) 0.2986(3) 0.0554(10) Uani 1 1 d . . . N5 N 0.0666(3) 0.3841(3) 0.3109(2) 0.0395(8) Uani 1 1 d . . . N6 N 0.0871(3) 0.2782(3) 0.0626(2) 0.0384(8) Uani 1 1 d . . . N7 N 0.2623(3) 0.1729(3) 0.1169(3) 0.0408(8) Uani 1 1 d . . . N8 N -0.1038(3) 0.3640(3) 0.1694(2) 0.0363(8) Uani 1 1 d . . . N9 N -0.0877(4) 0.4073(3) -0.0108(3) 0.0446(9) Uani 1 1 d . . . N10 N 0.3769(4) 0.3196(4) 0.1801(3) 0.0599(11) Uani 1 1 d . . . C1 C 0.0967(4) 0.1460(4) 0.3536(3) 0.0414(10) Uani 1 1 d . . . C2 C 0.2037(5) 0.0328(4) 0.4718(4) 0.0549(12) Uani 1 1 d . . . H2 H 0.2522 0.0110 0.5242 0.066 Uiso 1 1 calc R . . C3 C 0.1636(5) -0.0422(4) 0.4261(4) 0.0569(13) Uani 1 1 d . . . H3 H 0.1777 -0.1255 0.4409 0.068 Uiso 1 1 calc R . . C4 C 0.0150(4) 0.0101(4) 0.2939(3) 0.0451(11) Uani 1 1 d . . . C5 C -0.0912(5) -0.0978(5) 0.2419(4) 0.0633(14) Uani 1 1 d . . . H5 H -0.1105 -0.1700 0.2423 0.076 Uiso 1 1 calc R . . C6 C -0.1508(5) -0.0011(5) 0.1846(4) 0.0651(14) Uani 1 1 d . . . H6 H -0.2083 -0.0067 0.1447 0.078 Uiso 1 1 calc R . . C7 C -0.1242(5) 0.1050(5) 0.1868(4) 0.0585(13) Uani 1 1 d . . . H7 H -0.1655 0.1732 0.1484 0.070 Uiso 1 1 calc R . . C8 C 0.1547(5) 0.2627(5) 0.4646(4) 0.0639(14) Uani 1 1 d . . . H8A H 0.2374 0.2510 0.4850 0.077 Uiso 1 1 calc R . . H8B H 0.0880 0.2810 0.5255 0.077 Uiso 1 1 calc R . . C9 C 0.1272(4) 0.3726(4) 0.3916(3) 0.0437(10) Uani 1 1 d . . . C10 C 0.1644(5) 0.4673(5) 0.4159(4) 0.0549(12) Uani 1 1 d . . . H10 H 0.2020 0.4594 0.4736 0.066 Uiso 1 1 calc R . . C11 C 0.1468(5) 0.5720(5) 0.3564(4) 0.0649(14) Uani 1 1 d . . . H11 H 0.1723 0.6357 0.3723 0.078 Uiso 1 1 calc R . . C12 C 0.0909(5) 0.5813(4) 0.2729(4) 0.0570(13) Uani 1 1 d . . . H12 H 0.0790 0.6513 0.2301 0.068 Uiso 1 1 calc R . . C13 C 0.0528(4) 0.4885(4) 0.2525(3) 0.0461(11) Uani 1 1 d . . . H13 H 0.0148 0.4967 0.1949 0.055 Uiso 1 1 calc R . . C14 C 0.1355(4) 0.2286(4) 0.1495(3) 0.0351(9) Uani 1 1 d . . . C15 C 0.2931(5) 0.1870(4) 0.0120(3) 0.0487(12) Uani 1 1 d . . . H15 H 0.3756 0.1562 -0.0274 0.058 Uiso 1 1 calc R . . C16 C 0.1855(5) 0.2517(4) -0.0229(3) 0.0478(11) Uani 1 1 d . . . H16 H 0.1773 0.2747 -0.0905 0.057 Uiso 1 1 calc R . . C17 C -0.0421(4) 0.3542(4) 0.0712(3) 0.0401(10) Uani 1 1 d . . . C18 C -0.2115(5) 0.4787(4) 0.0071(4) 0.0547(13) Uani 1 1 d . . . H18 H -0.2496 0.5181 -0.0484 0.066 Uiso 1 1 calc R . . C19 C -0.2860(5) 0.4975(4) 0.1030(4) 0.0521(12) Uani 1 1 d . . . H19 H -0.3726 0.5477 0.1130 0.063 Uiso 1 1 calc R . . C20 C -0.2262(4) 0.4383(4) 0.1840(3) 0.0472(11) Uani 1 1 d . . . H20 H -0.2730 0.4508 0.2502 0.057 Uiso 1 1 calc R . . C21 C 0.3614(4) 0.1149(4) 0.1806(4) 0.0539(12) Uani 1 1 d . . . H21A H 0.4360 0.0573 0.1403 0.065 Uiso 1 1 calc R . . H21B H 0.3263 0.0692 0.2370 0.065 Uiso 1 1 calc R . . C22 C 0.4052(4) 0.2073(5) 0.2221(4) 0.0522(12) Uani 1 1 d . . . C23 C 0.4770(5) 0.1705(6) 0.2996(4) 0.0777(17) Uani 1 1 d . . . H23 H 0.4956 0.0907 0.3273 0.093 Uiso 1 1 calc R . . C24 C 0.5206(6) 0.2546(8) 0.3351(5) 0.090(2) Uani 1 1 d . . . H24 H 0.5689 0.2326 0.3875 0.108 Uiso 1 1 calc R . . C25 C 0.4921(6) 0.3689(7) 0.2927(5) 0.087(2) Uani 1 1 d . . . H25 H 0.5203 0.4271 0.3155 0.105 Uiso 1 1 calc R . . C26 C 0.4207(5) 0.3987(6) 0.2152(5) 0.0739(16) Uani 1 1 d . . . H26 H 0.4022 0.4777 0.1860 0.089 Uiso 1 1 calc R . . 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 0.0421(3) 0.0322(3) 0.0333(3) 0.0053(2) -0.0099(2) -0.0118(3) Cl1 0.0536(7) 0.0520(7) 0.0428(7) 0.0053(5) -0.0033(5) -0.0148(6) F1 0.137(8) 0.103(10) 0.077(8) -0.022(7) -0.038(6) -0.051(9) F2 0.161(11) 0.080(8) 0.096(10) -0.036(7) -0.008(8) -0.054(9) F3 0.132(10) 0.090(7) 0.111(8) 0.038(6) 0.009(6) -0.070(7) F4 0.071(7) 0.126(15) 0.121(8) 0.027(9) -0.039(5) 0.001(7) F5 0.114(8) 0.068(6) 0.099(7) 0.030(5) 0.019(6) -0.039(6) F6 0.091(8) 0.151(19) 0.134(10) -0.005(14) -0.029(7) 0.020(11) F1' 0.142(14) 0.160(18) 0.100(9) 0.006(12) -0.015(8) 0.029(13) F2' 0.147(13) 0.20(2) 0.106(10) -0.014(14) -0.033(8) 0.022(15) F3' 0.133(16) 0.098(11) 0.187(13) 0.021(9) -0.042(12) 0.015(9) F4' 0.084(7) 0.155(14) 0.221(16) -0.047(11) -0.004(9) -0.061(9) F5' 0.100(9) 0.051(6) 0.181(18) -0.032(7) 0.002(9) -0.006(5) F6' 0.112(8) 0.109(10) 0.213(14) -0.028(9) -0.018(8) -0.072(8) F7 0.111(3) 0.103(3) 0.142(3) -0.028(3) -0.048(3) -0.031(2) F8 0.136(3) 0.093(3) 0.106(3) -0.009(2) -0.057(2) -0.036(2) F9 0.185(4) 0.163(4) 0.095(3) 0.060(3) -0.058(3) -0.093(4) F10 0.074(2) 0.099(3) 0.194(4) -0.028(3) 0.001(3) -0.016(2) F11 0.169(4) 0.136(4) 0.080(3) 0.026(2) -0.047(3) -0.050(3) F12 0.066(2) 0.152(4) 0.195(5) -0.070(4) -0.002(3) 0.003(3) P1 0.0597(9) 0.0586(9) 0.0616(10) -0.0026(7) -0.0122(7) -0.0237(8) P2 0.0613(9) 0.0662(10) 0.0558(9) -0.0035(7) -0.0162(7) -0.0082(8) N1 0.056(2) 0.037(2) 0.045(2) 0.0077(17) -0.0123(18) -0.0137(19) N2 0.048(2) 0.049(2) 0.040(2) 0.0073(18) -0.0134(18) -0.0109(19) N3 0.048(2) 0.038(2) 0.042(2) 0.0074(16) -0.0146(17) -0.0176(18) N4 0.060(3) 0.035(2) 0.072(3) 0.0031(19) -0.011(2) -0.019(2) N5 0.044(2) 0.037(2) 0.035(2) 0.0008(15) -0.0062(16) -0.0101(17) N6 0.043(2) 0.038(2) 0.037(2) 0.0011(15) -0.0069(16) -0.0176(17) N7 0.041(2) 0.034(2) 0.046(2) -0.0007(16) -0.0066(17) -0.0114(17) N8 0.039(2) 0.0300(19) 0.040(2) 0.0069(15) -0.0096(16) -0.0113(16) N9 0.057(2) 0.044(2) 0.040(2) 0.0118(17) -0.0234(18) -0.020(2) N10 0.058(3) 0.056(3) 0.068(3) -0.003(2) -0.011(2) -0.022(2) C1 0.044(2) 0.042(3) 0.036(3) 0.0029(19) -0.005(2) -0.013(2) C2 0.056(3) 0.049(3) 0.049(3) 0.017(2) -0.020(2) -0.003(2) C3 0.066(3) 0.037(3) 0.059(3) 0.013(2) -0.019(3) -0.005(3) C4 0.045(3) 0.041(3) 0.047(3) 0.000(2) -0.002(2) -0.015(2) C5 0.071(4) 0.045(3) 0.079(4) -0.005(3) -0.008(3) -0.028(3) C6 0.078(4) 0.051(3) 0.082(4) 0.003(3) -0.034(3) -0.032(3) C7 0.069(3) 0.052(3) 0.063(3) 0.011(2) -0.024(3) -0.027(3) C8 0.089(4) 0.054(3) 0.058(3) 0.006(3) -0.030(3) -0.026(3) C9 0.049(3) 0.045(3) 0.037(3) 0.000(2) -0.008(2) -0.016(2) C10 0.064(3) 0.056(3) 0.053(3) -0.006(2) -0.019(2) -0.023(3) C11 0.075(4) 0.045(3) 0.082(4) -0.012(3) -0.019(3) -0.024(3) C12 0.064(3) 0.041(3) 0.068(3) 0.003(2) -0.018(3) -0.017(3) C13 0.056(3) 0.040(3) 0.045(3) 0.009(2) -0.018(2) -0.016(2) C14 0.046(2) 0.029(2) 0.035(2) 0.0037(17) -0.0138(19) -0.016(2) C15 0.051(3) 0.049(3) 0.042(3) -0.009(2) 0.010(2) -0.020(2) C16 0.060(3) 0.049(3) 0.035(3) -0.002(2) 0.000(2) -0.023(3) C17 0.044(3) 0.034(2) 0.048(3) 0.004(2) -0.016(2) -0.017(2) C18 0.070(3) 0.052(3) 0.055(3) 0.018(2) -0.037(3) -0.027(3) C19 0.048(3) 0.046(3) 0.062(3) 0.010(2) -0.022(2) -0.011(2) C20 0.047(3) 0.042(3) 0.050(3) 0.007(2) -0.011(2) -0.012(2) C21 0.048(3) 0.047(3) 0.062(3) -0.001(2) -0.007(2) -0.013(2) C22 0.040(3) 0.061(3) 0.052(3) -0.002(2) -0.006(2) -0.012(2) C23 0.067(4) 0.078(4) 0.090(4) 0.000(3) -0.034(3) -0.015(3) C24 0.066(4) 0.118(6) 0.088(5) -0.014(4) -0.032(3) -0.022(4) C25 0.064(4) 0.105(6) 0.105(5) -0.033(4) -0.003(4) -0.040(4) C26 0.067(4) 0.078(4) 0.084(4) -0.005(3) -0.006(3) -0.036(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C1 1.815(4) . ? Co1 C14 1.913(4) . ? Co1 N5 1.972(3) . ? Co1 N3 1.976(3) . ? Co1 N8 2.005(3) . ? Co1 Cl1 2.2532(12) . ? F1 P1 1.588(13) . ? F2 P1 1.553(14) . ? F3 P1 1.532(7) . ? F4 P1 1.567(14) . ? F5 P1 1.596(8) . ? F6 P1 1.532(16) . ? F1' P1 1.489(18) . ? F2' P1 1.535(17) . ? F3' P1 1.511(18) . ? F4' P1 1.497(9) . ? F5' P1 1.597(16) . ? F6' P1 1.529(8) . ? F7 P2 1.550(3) . ? F8 P2 1.598(4) . ? F9 P2 1.538(4) . ? F10 P2 1.583(4) . ? F11 P2 1.567(4) . ? F12 P2 1.510(4) . ? N1 C1 1.358(5) . ? N1 C3 1.364(5) . ? N1 C4 1.406(5) . ? N2 C1 1.314(5) . ? N2 C2 1.389(5) . ? N2 C8 1.439(6) . ? N3 C7 1.337(5) . ? N3 C4 1.343(5) . ? N4 C4 1.304(5) . ? N4 C5 1.338(6) . ? N5 C13 1.351(5) . ? N5 C9 1.354(5) . ? N6 C14 1.370(5) . ? N6 C16 1.390(5) . ? N6 C17 1.393(5) . ? N7 C14 1.334(5) . ? N7 C15 1.382(5) . ? N7 C21 1.464(5) . ? N8 C20 1.327(5) . ? N8 C17 1.350(5) . ? N9 C17 1.307(5) . ? N9 C18 1.328(6) . ? N10 C22 1.323(6) . ? N10 C26 1.329(6) . ? C2 C3 1.341(6) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C5 C6 1.344(7) . ? C5 H5 0.9300 . ? C6 C7 1.360(6) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.506(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.380(6) . ? C10 C11 1.360(7) . ? C10 H10 0.9300 . ? C11 C12 1.359(7) . ? C11 H11 0.9300 . ? C12 C13 1.347(6) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C15 C16 1.324(6) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C18 C19 1.372(6) . ? C18 H18 0.9300 . ? C19 C20 1.383(6) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.504(6) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.378(7) . ? C23 C24 1.381(8) . ? C23 H23 0.9300 . ? C24 C25 1.345(9) . ? C24 H24 0.9300 . ? C25 C26 1.375(8) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? 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 C1 Co1 C14 97.14(18) . . ? C1 Co1 N5 89.88(17) . . ? C14 Co1 N5 90.98(14) . . ? C1 Co1 N3 80.60(17) . . ? C14 Co1 N3 89.68(15) . . ? N5 Co1 N3 170.46(15) . . ? C1 Co1 N8 172.07(16) . . ? C14 Co1 N8 81.60(15) . . ? N5 Co1 N8 97.96(13) . . ? N3 Co1 N8 91.55(14) . . ? C1 Co1 Cl1 87.73(13) . . ? C14 Co1 Cl1 174.99(13) . . ? N5 Co1 Cl1 90.22(10) . . ? N3 Co1 Cl1 89.95(10) . . ? N8 Co1 Cl1 93.42(10) . . ? F1' P1 F4' 92.5(9) . . ? F1' P1 F3' 88.6(11) . . ? F4' P1 F3' 89.9(7) . . ? F1' P1 F6' 91.1(10) . . ? F4' P1 F6' 174.0(7) . . ? F3' P1 F6' 94.9(9) . . ? F1' P1 F3 121.8(9) . . ? F4' P1 F3 135.3(10) . . ? F3' P1 F3 65.6(8) . . ? F6' P1 F3 45.1(5) . . ? F1' P1 F6 80.9(10) . . ? F4' P1 F6 118.4(10) . . ? F3' P1 F6 150.0(10) . . ? F6' P1 F6 57.5(7) . . ? F3 P1 F6 96.4(8) . . ? F1' P1 F2' 178.1(12) . . ? F4' P1 F2' 86.1(10) . . ? F3' P1 F2' 92.7(11) . . ? F6' P1 F2' 90.2(9) . . ? F3 P1 F2' 60.1(8) . . ? F6 P1 F2' 98.6(9) . . ? F1' P1 F2 147.4(9) . . ? F4' P1 F2 66.2(8) . . ? F3' P1 F2 114.5(10) . . ? F6' P1 F2 108.5(8) . . ? F3 P1 F2 89.7(6) . . ? F6 P1 F2 87.9(9) . . ? F2' P1 F2 30.7(8) . . ? F1' P1 F4 93.5(10) . . ? F4' P1 F4 57.8(7) . . ? F3' P1 F4 32.4(6) . . ? F6' P1 F4 126.8(8) . . ? F3 P1 F4 89.7(7) . . ? F6 P1 F4 173.3(10) . . ? F2' P1 F4 86.9(10) . . ? F2 P1 F4 94.9(10) . . ? F1' P1 F1 29.1(8) . . ? F4' P1 F1 114.9(8) . . ? F3' P1 F1 71.3(10) . . ? F6' P1 F1 70.1(8) . . ? F3 P1 F1 92.9(7) . . ? F6 P1 F1 86.7(10) . . ? F2' P1 F1 152.8(10) . . ? F2 P1 F1 174.2(9) . . ? F4 P1 F1 90.3(9) . . ? F1' P1 F5 58.0(7) . . ? F4' P1 F5 41.9(6) . . ? F3' P1 F5 110.1(8) . . ? F6' P1 F5 138.2(9) . . ? F3 P1 F5 175.6(6) . . ? F6 P1 F5 88.0(8) . . ? F2' P1 F5 120.2(10) . . ? F2 P1 F5 91.3(7) . . ? F4 P1 F5 85.9(7) . . ? F1 P1 F5 86.5(6) . . ? F1' P1 F5' 93.6(10) . . ? F4' P1 F5' 92.5(8) . . ? F3' P1 F5' 176.6(11) . . ? F6' P1 F5' 82.5(7) . . ? F3 P1 F5' 111.1(8) . . ? F6 P1 F5' 28.6(8) . . ? F2' P1 F5' 85.2(10) . . ? F2 P1 F5' 64.6(9) . . ? F4 P1 F5' 149.7(8) . . ? F1 P1 F5' 109.6(9) . . ? F5 P1 F5' 73.2(8) . . ? F12 P2 F9 95.3(3) . . ? F12 P2 F7 90.7(2) . . ? F9 P2 F7 90.2(2) . . ? F12 P2 F11 89.5(3) . . ? F9 P2 F11 174.6(3) . . ? F7 P2 F11 92.3(2) . . ? F12 P2 F10 176.5(3) . . ? F9 P2 F10 88.0(3) . . ? F7 P2 F10 90.4(2) . . ? F11 P2 F10 87.2(2) . . ? F12 P2 F8 90.9(2) . . ? F9 P2 F8 89.8(2) . . ? F7 P2 F8 178.4(2) . . ? F11 P2 F8 87.6(2) . . ? F10 P2 F8 88.0(2) . . ? C1 N1 C3 110.6(4) . . ? C1 N1 C4 114.8(4) . . ? C3 N1 C4 133.4(4) . . ? C1 N2 C2 110.0(4) . . ? C1 N2 C8 122.1(4) . . ? C2 N2 C8 126.6(4) . . ? C7 N3 C4 114.1(4) . . ? C7 N3 Co1 130.3(3) . . ? C4 N3 Co1 115.4(3) . . ? C4 N4 C5 114.1(4) . . ? C13 N5 C9 116.8(4) . . ? C13 N5 Co1 117.9(3) . . ? C9 N5 Co1 125.3(3) . . ? C14 N6 C16 110.6(4) . . ? C14 N6 C17 119.1(3) . . ? C16 N6 C17 129.9(4) . . ? C14 N7 C15 110.6(4) . . ? C14 N7 C21 126.7(4) . . ? C15 N7 C21 122.5(4) . . ? C20 N8 C17 115.2(4) . . ? C20 N8 Co1 130.4(3) . . ? C17 N8 Co1 114.3(3) . . ? C17 N9 C18 114.3(4) . . ? C22 N10 C26 117.6(5) . . ? N2 C1 N1 105.9(4) . . ? N2 C1 Co1 135.7(4) . . ? N1 C1 Co1 118.1(3) . . ? C3 C2 N2 107.3(4) . . ? C3 C2 H2 126.4 . . ? N2 C2 H2 126.4 . . ? C2 C3 N1 106.2(4) . . ? C2 C3 H3 126.9 . . ? N1 C3 H3 126.9 . . ? N4 C4 N3 128.8(4) . . ? N4 C4 N1 120.3(4) . . ? N3 C4 N1 110.8(4) . . ? N4 C5 C6 123.2(5) . . ? N4 C5 H5 118.4 . . ? C6 C5 H5 118.4 . . ? C5 C6 C7 117.8(5) . . ? C5 C6 H6 121.1 . . ? C7 C6 H6 121.1 . . ? N3 C7 C6 122.0(5) . . ? N3 C7 H7 119.0 . . ? C6 C7 H7 119.0 . . ? N2 C8 C9 115.9(4) . . ? N2 C8 H8A 108.3 . . ? C9 C8 H8A 108.3 . . ? N2 C8 H8B 108.3 . . ? C9 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? N5 C9 C10 120.8(4) . . ? N5 C9 C8 125.1(4) . . ? C10 C9 C8 114.1(4) . . ? C11 C10 C9 120.7(5) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C12 C11 C10 118.4(5) . . ? C12 C11 H11 120.8 . . ? C10 C11 H11 120.8 . . ? C13 C12 C11 119.6(5) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? C12 C13 N5 123.6(4) . . ? C12 C13 H13 118.2 . . ? N5 C13 H13 118.2 . . ? N7 C14 N6 104.6(3) . . ? N7 C14 Co1 142.9(3) . . ? N6 C14 Co1 112.5(3) . . ? C16 C15 N7 108.4(4) . . ? C16 C15 H15 125.8 . . ? N7 C15 H15 125.8 . . ? C15 C16 N6 105.8(4) . . ? C15 C16 H16 127.1 . . ? N6 C16 H16 127.1 . . ? N9 C17 N8 128.4(4) . . ? N9 C17 N6 119.8(4) . . ? N8 C17 N6 111.8(4) . . ? N9 C18 C19 123.6(4) . . ? N9 C18 H18 118.2 . . ? C19 C18 H18 118.2 . . ? C18 C19 C20 116.8(4) . . ? C18 C19 H19 121.6 . . ? C20 C19 H19 121.6 . . ? N8 C20 C19 121.6(4) . . ? N8 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? N7 C21 C22 112.2(4) . . ? N7 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? N7 C21 H21B 109.2 . . ? C22 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? N10 C22 C23 122.8(5) . . ? N10 C22 C21 118.4(4) . . ? C23 C22 C21 118.8(5) . . ? C22 C23 C24 118.5(6) . . ? C22 C23 H23 120.8 . . ? C24 C23 H23 120.8 . . ? C25 C24 C23 119.0(6) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C24 C25 C26 119.1(6) . . ? C24 C25 H25 120.4 . . ? C26 C25 H25 120.4 . . ? N10 C26 C25 123.0(6) . . ? N10 C26 H26 118.5 . . ? C25 C26 H26 118.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Co1 N3 C7 174.2(4) . . . . ? C14 Co1 N3 C7 -88.5(4) . . . . ? N5 Co1 N3 C7 177.5(7) . . . . ? N8 Co1 N3 C7 -6.9(4) . . . . ? Cl1 Co1 N3 C7 86.5(4) . . . . ? C1 Co1 N3 C4 -0.6(3) . . . . ? C14 Co1 N3 C4 96.7(3) . . . . ? N5 Co1 N3 C4 2.7(10) . . . . ? N8 Co1 N3 C4 178.3(3) . . . . ? Cl1 Co1 N3 C4 -88.3(3) . . . . ? C1 Co1 N5 C13 164.2(3) . . . . ? C14 Co1 N5 C13 67.1(3) . . . . ? N3 Co1 N5 C13 161.0(7) . . . . ? N8 Co1 N5 C13 -14.5(3) . . . . ? Cl1 Co1 N5 C13 -108.0(3) . . . . ? C1 Co1 N5 C9 -13.4(4) . . . . ? C14 Co1 N5 C9 -110.5(3) . . . . ? N3 Co1 N5 C9 -16.6(10) . . . . ? N8 Co1 N5 C9 167.8(3) . . . . ? Cl1 Co1 N5 C9 74.4(3) . . . . ? C1 Co1 N8 C20 102.8(12) . . . . ? C14 Co1 N8 C20 -175.8(4) . . . . ? N5 Co1 N8 C20 -86.0(4) . . . . ? N3 Co1 N8 C20 94.7(4) . . . . ? Cl1 Co1 N8 C20 4.7(4) . . . . ? C1 Co1 N8 C17 -74.9(12) . . . . ? C14 Co1 N8 C17 6.5(3) . . . . ? N5 Co1 N8 C17 96.3(3) . . . . ? N3 Co1 N8 C17 -83.0(3) . . . . ? Cl1 Co1 N8 C17 -173.0(3) . . . . ? C2 N2 C1 N1 1.2(5) . . . . ? C8 N2 C1 N1 -166.5(4) . . . . ? C2 N2 C1 Co1 174.4(4) . . . . ? C8 N2 C1 Co1 6.8(7) . . . . ? C3 N1 C1 N2 -0.6(5) . . . . ? C4 N1 C1 N2 168.5(3) . . . . ? C3 N1 C1 Co1 -175.3(3) . . . . ? C4 N1 C1 Co1 -6.1(5) . . . . ? C14 Co1 C1 N2 102.5(5) . . . . ? N5 Co1 C1 N2 11.6(5) . . . . ? N3 Co1 C1 N2 -169.0(5) . . . . ? N8 Co1 C1 N2 -177.1(9) . . . . ? Cl1 Co1 C1 N2 -78.7(4) . . . . ? C14 Co1 C1 N1 -84.8(3) . . . . ? N5 Co1 C1 N1 -175.8(3) . . . . ? N3 Co1 C1 N1 3.6(3) . . . . ? N8 Co1 C1 N1 -4.5(14) . . . . ? Cl1 Co1 C1 N1 94.0(3) . . . . ? C1 N2 C2 C3 -1.4(5) . . . . ? C8 N2 C2 C3 165.6(4) . . . . ? N2 C2 C3 N1 0.9(5) . . . . ? C1 N1 C3 C2 -0.2(5) . . . . ? C4 N1 C3 C2 -166.6(4) . . . . ? C5 N4 C4 N3 1.9(7) . . . . ? C5 N4 C4 N1 176.9(4) . . . . ? C7 N3 C4 N4 -2.6(7) . . . . ? Co1 N3 C4 N4 173.1(4) . . . . ? C7 N3 C4 N1 -178.0(4) . . . . ? Co1 N3 C4 N1 -2.4(4) . . . . ? C1 N1 C4 N4 -170.7(4) . . . . ? C3 N1 C4 N4 -4.7(7) . . . . ? C1 N1 C4 N3 5.2(5) . . . . ? C3 N1 C4 N3 171.2(4) . . . . ? C4 N4 C5 C6 0.4(7) . . . . ? N4 C5 C6 C7 -1.7(8) . . . . ? C4 N3 C7 C6 1.0(7) . . . . ? Co1 N3 C7 C6 -173.8(4) . . . . ? C5 C6 C7 N3 0.9(8) . . . . ? C1 N2 C8 C9 -25.9(7) . . . . ? C2 N2 C8 C9 168.6(4) . . . . ? C13 N5 C9 C10 4.2(6) . . . . ? Co1 N5 C9 C10 -178.2(3) . . . . ? C13 N5 C9 C8 -178.7(4) . . . . ? Co1 N5 C9 C8 -1.1(6) . . . . ? N2 C8 C9 N5 22.8(7) . . . . ? N2 C8 C9 C10 -159.9(4) . . . . ? N5 C9 C10 C11 -3.2(7) . . . . ? C8 C9 C10 C11 179.4(5) . . . . ? C9 C10 C11 C12 0.4(8) . . . . ? C10 C11 C12 C13 1.1(8) . . . . ? C11 C12 C13 N5 0.0(7) . . . . ? C9 N5 C13 C12 -2.7(6) . . . . ? Co1 N5 C13 C12 179.5(3) . . . . ? C15 N7 C14 N6 0.0(4) . . . . ? C21 N7 C14 N6 173.9(3) . . . . ? C15 N7 C14 Co1 178.3(4) . . . . ? C21 N7 C14 Co1 -7.8(7) . . . . ? C16 N6 C14 N7 0.2(4) . . . . ? C17 N6 C14 N7 -173.5(3) . . . . ? C16 N6 C14 Co1 -178.6(3) . . . . ? C17 N6 C14 Co1 7.6(4) . . . . ? C1 Co1 C14 N7 -13.4(5) . . . . ? N5 Co1 C14 N7 76.6(5) . . . . ? N3 Co1 C14 N7 -93.9(5) . . . . ? N8 Co1 C14 N7 174.5(5) . . . . ? Cl1 Co1 C14 N7 -180(75) . . . . ? C1 Co1 C14 N6 164.8(3) . . . . ? N5 Co1 C14 N6 -105.2(3) . . . . ? N3 Co1 C14 N6 84.3(3) . . . . ? N8 Co1 C14 N6 -7.3(3) . . . . ? Cl1 Co1 C14 N6 -1.4(15) . . . . ? C14 N7 C15 C16 -0.2(5) . . . . ? C21 N7 C15 C16 -174.4(4) . . . . ? N7 C15 C16 N6 0.3(5) . . . . ? C14 N6 C16 C15 -0.4(5) . . . . ? C17 N6 C16 C15 172.5(4) . . . . ? C18 N9 C17 N8 -0.7(6) . . . . ? C18 N9 C17 N6 -179.1(4) . . . . ? C20 N8 C17 N9 -0.7(6) . . . . ? Co1 N8 C17 N9 177.4(3) . . . . ? C20 N8 C17 N6 177.9(3) . . . . ? Co1 N8 C17 N6 -4.1(4) . . . . ? C14 N6 C17 N9 176.5(3) . . . . ? C16 N6 C17 N9 4.1(6) . . . . ? C14 N6 C17 N8 -2.2(5) . . . . ? C16 N6 C17 N8 -174.6(4) . . . . ? C17 N9 C18 C19 0.8(6) . . . . ? N9 C18 C19 C20 0.4(7) . . . . ? C17 N8 C20 C19 2.0(6) . . . . ? Co1 N8 C20 C19 -175.7(3) . . . . ? C18 C19 C20 N8 -1.9(6) . . . . ? C14 N7 C21 C22 -79.4(5) . . . . ? C15 N7 C21 C22 93.8(5) . . . . ? C26 N10 C22 C23 0.1(7) . . . . ? C26 N10 C22 C21 -177.5(4) . . . . ? N7 C21 C22 N10 -15.7(6) . . . . ? N7 C21 C22 C23 166.6(4) . . . . ? N10 C22 C23 C24 0.3(8) . . . . ? C21 C22 C23 C24 177.9(5) . . . . ? C22 C23 C24 C25 -0.3(9) . . . . ? C23 C24 C25 C26 -0.1(9) . . . . ? C22 N10 C26 C25 -0.5(8) . . . . ? C24 C25 C26 N10 0.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.454 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.067 #===End data_complex3 _database_code_depnum_ccdc_archive 'CCDC 725131' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H30 Co F18 N18 P3' _chemical_formula_weight 1184.60 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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 10.7754(15) _cell_length_b 23.792(3) _cell_length_c 18.221(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.452(2) _cell_angle_gamma 90.00 _cell_volume 4631.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.699 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 0.598 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8179 _exptl_absorpt_correction_T_max 0.9156 _exptl_absorpt_process_details sababs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23278 _diffrn_reflns_av_R_equivalents 0.1567 _diffrn_reflns_av_sigmaI/netI 0.1591 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.01 _reflns_number_total 8158 _reflns_number_gt 3326 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.1973P)^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 SHELXL _refine_ls_extinction_coef 0.0004(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 8158 _refine_ls_number_parameters 799 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2102 _refine_ls_R_factor_gt 0.1194 _refine_ls_wR_factor_ref 0.3659 _refine_ls_wR_factor_gt 0.3165 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _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 Co1 Co 0.33437(12) 0.35478(6) 0.76783(7) 0.0480(5) Uani 1 1 d . . . F1 F 0.9736(7) 0.3412(4) 0.4561(4) 0.112(3) Uani 1 1 d . A . F2 F 0.6901(7) 0.3715(5) 0.4510(5) 0.136(4) Uani 1 1 d . A . F3 F 0.845(5) 0.337(3) 0.532(3) 0.095(16) Uani 0.47(12) 1 d P A 1 F4 F 0.800(7) 0.299(3) 0.420(5) 0.111(15) Uani 0.47(12) 1 d P A 1 F5 F 0.825(5) 0.376(3) 0.369(2) 0.113(15) Uani 0.47(12) 1 d P A 1 F6 F 0.893(6) 0.415(2) 0.480(5) 0.118(17) Uani 0.47(12) 1 d P A 1 F3' F 0.856(5) 0.410(2) 0.513(3) 0.108(16) Uani 0.53(12) 1 d P A 2 F4' F 0.844(5) 0.401(3) 0.389(4) 0.150(18) Uani 0.53(12) 1 d P A 2 F5' F 0.793(5) 0.310(3) 0.391(4) 0.101(17) Uani 0.53(12) 1 d P A 2 F6' F 0.816(6) 0.318(2) 0.515(4) 0.120(13) Uani 0.53(12) 1 d P A 2 F7 F 0.6302(8) 0.3687(5) 0.0419(5) 0.146(4) Uani 1 1 d . B . F8 F 0.9215(8) 0.3597(5) 0.0601(5) 0.156(4) Uani 1 1 d . B . F9 F 0.7663(16) 0.3028(7) 0.0707(12) 0.149(11) Uani 0.71(4) 1 d P B 1 F10 F 0.761(3) 0.3501(16) -0.0320(15) 0.138(14) Uani 0.71(4) 1 d P B 1 F11 F 0.779(3) 0.4218(14) 0.0301(18) 0.182(12) Uani 0.71(4) 1 d P B 1 F12 F 0.7830(17) 0.3832(10) 0.1350(11) 0.113(8) Uani 0.71(4) 1 d P B 1 F13 F 0.750(4) 0.530(2) 0.800(2) 0.131(12) Uani 0.66(5) 1 d P C 1 F14 F 0.851(4) 0.4352(15) 0.701(2) 0.142(15) Uani 0.66(5) 1 d P C 1 F15 F 0.840(2) 0.5289(9) 0.6960(13) 0.135(10) Uani 0.66(5) 1 d P C 1 F16 F 0.667(2) 0.4783(15) 0.701(3) 0.187(16) Uani 0.66(5) 1 d P C 1 F17 F 0.758(3) 0.4367(12) 0.804(2) 0.160(13) Uani 0.66(5) 1 d P C 1 F18 F 0.931(2) 0.4862(13) 0.7980(14) 0.140(10) Uani 0.66(5) 1 d P C 1 F9' F 0.770(5) 0.344(3) 0.125(3) 0.13(3) Uani 0.29(4) 1 d P B 2 F10' F 0.777(6) 0.317(3) -0.012(4) 0.12(3) Uani 0.29(4) 1 d P B 2 F11' F 0.794(4) 0.400(3) -0.023(3) 0.12(2) Uani 0.29(4) 1 d P B 2 F12' F 0.753(6) 0.431(3) 0.072(4) 0.15(2) Uani 0.29(4) 1 d P B 2 F13' F 0.666(4) 0.4467(19) 0.751(3) 0.107(18) Uani 0.34(5) 1 d P C 2 F14' F 0.907(5) 0.517(2) 0.759(4) 0.16(2) Uani 0.34(5) 1 d P C 2 F15' F 0.862(8) 0.429(3) 0.744(4) 0.14(2) Uani 0.34(5) 1 d P C 2 F16' F 0.809(5) 0.473(3) 0.839(3) 0.16(2) Uani 0.34(5) 1 d P C 2 F17' F 0.712(9) 0.535(5) 0.766(5) 0.16(3) Uani 0.34(5) 1 d P C 2 F18' F 0.764(6) 0.490(3) 0.671(3) 0.17(3) Uani 0.34(5) 1 d P C 2 N1 N 0.5320(7) 0.2858(4) 0.8561(4) 0.056(2) Uani 1 1 d . . . N2 N 0.3488(8) 0.2849(4) 0.8909(5) 0.059(2) Uani 1 1 d . . . N3 N 0.2008(7) 0.3451(3) 0.8351(4) 0.051(2) Uani 1 1 d . . . N4 N 0.1568(9) 0.2850(4) 0.9343(5) 0.071(3) Uani 1 1 d . . . N5 N 0.5864(7) 0.3227(4) 0.7426(5) 0.062(2) Uani 1 1 d . . . N6 N 0.4904(8) 0.3605(4) 0.6443(5) 0.062(2) Uani 1 1 d . . . N7 N 0.3409(11) 0.3520(5) 0.5444(6) 0.090(3) Uani 1 1 d . . . N8 N 0.4055(11) 0.4432(6) 0.5912(7) 0.101(4) Uani 1 1 d . . . N9 N 0.1445(8) 0.4157(4) 0.6641(5) 0.065(2) Uani 1 1 d . . . N10 N 0.2774(8) 0.4655(4) 0.7332(5) 0.066(2) Uani 1 1 d . . . N11 N 0.4113(8) 0.4232(3) 0.8230(5) 0.052(2) Uani 1 1 d . . . N12 N 0.4079(10) 0.5227(4) 0.8118(6) 0.077(3) Uani 1 1 d . . . N13 N 0.1457(9) 0.3162(4) 0.6482(5) 0.067(3) Uani 1 1 d . . . N14 N 0.2702(8) 0.2497(4) 0.6819(5) 0.065(2) Uani 1 1 d . . . N15 N 0.4696(12) 0.2120(6) 0.6827(7) 0.100(4) Uani 1 1 d . . . N16 N 0.3417(10) 0.1848(5) 0.7747(7) 0.093(3) Uani 1 1 d . . . N17 N -0.0598(16) 0.2543(8) 0.7534(9) 0.142(6) Uani 1 1 d . . . N18 N 0.285(3) 0.3989(14) -0.003(2) 0.268(16) Uani 1 1 d . . . P1 P 0.8333(3) 0.35843(15) 0.45073(19) 0.0737(10) Uani 1 1 d . . . P2 P 0.7758(3) 0.3632(2) 0.0509(2) 0.0875(12) Uani 1 1 d . . . P3 P 0.7926(4) 0.4829(2) 0.7471(3) 0.0991(13) Uani 1 1 d . . . C1 C 0.6320(10) 0.3045(5) 0.8153(6) 0.066(3) Uani 1 1 d . . . H1A H 0.6769 0.3351 0.8420 0.079 Uiso 1 1 calc R . . H1B H 0.6905 0.2738 0.8125 0.079 Uiso 1 1 calc R . . C2 C 0.4158(9) 0.3041(4) 0.8362(5) 0.053(2) Uani 1 1 d . . . C3 C 0.4270(12) 0.2563(5) 0.9444(6) 0.073(3) Uani 1 1 d . . . H3 H 0.4050 0.2400 0.9872 0.087 Uiso 1 1 calc R . . C4 C 0.5400(11) 0.2568(5) 0.9223(6) 0.070(3) Uani 1 1 d . . . H4 H 0.6120 0.2405 0.9471 0.084 Uiso 1 1 calc R . . C5 C 0.2272(9) 0.3050(4) 0.8859(5) 0.053(3) Uani 1 1 d . . . C6 C 0.0391(11) 0.3083(5) 0.9292(6) 0.072(3) Uani 1 1 d . . . H6 H -0.0189 0.2942 0.9580 0.086 Uiso 1 1 calc R . . C7 C 0.0067(10) 0.3527(5) 0.8816(6) 0.066(3) Uani 1 1 d . . . H7 H -0.0692 0.3713 0.8818 0.080 Uiso 1 1 calc R . . C8 C 0.0886(10) 0.3684(5) 0.8343(6) 0.059(3) Uani 1 1 d . . . H8 H 0.0650 0.3967 0.8001 0.071 Uiso 1 1 calc R . . C9 C 0.4783(8) 0.3494(4) 0.7160(5) 0.050(2) Uani 1 1 d . . . C10 C 0.6077(10) 0.3441(6) 0.6268(7) 0.077(4) Uani 1 1 d . . . H10 H 0.6380 0.3488 0.5817 0.092 Uiso 1 1 calc R . . C11 C 0.6680(11) 0.3202(5) 0.6879(7) 0.077(3) Uani 1 1 d . . . H11 H 0.7481 0.3049 0.6933 0.092 Uiso 1 1 calc R . . C12 C 0.4052(12) 0.3874(7) 0.5892(7) 0.073(3) Uani 1 1 d . . . C13 C 0.3249(18) 0.4639(9) 0.5282(13) 0.117(6) Uani 1 1 d . . . H13 H 0.3175 0.5026 0.5217 0.140 Uiso 1 1 calc R . . C14 C 0.263(2) 0.4320(11) 0.4810(10) 0.118(7) Uani 1 1 d . . . H14 H 0.2158 0.4476 0.4396 0.142 Uiso 1 1 calc R . . C15 C 0.2654(17) 0.3774(10) 0.4901(8) 0.114(6) Uani 1 1 d . . . H15 H 0.2125 0.3554 0.4575 0.137 Uiso 1 1 calc R . . C16 C 0.0706(11) 0.3672(5) 0.6385(7) 0.074(3) Uani 1 1 d . . . H16A H 0.0387 0.3719 0.5866 0.089 Uiso 1 1 calc R . . H16B H -0.0003 0.3640 0.6660 0.089 Uiso 1 1 calc R . . C17 C 0.2475(9) 0.4127(5) 0.7129(6) 0.054(3) Uani 1 1 d . . . C18 C 0.1931(12) 0.5029(5) 0.6968(7) 0.076(3) Uani 1 1 d . . . H18 H 0.1937 0.5418 0.7021 0.092 Uiso 1 1 calc R . . C19 C 0.1108(12) 0.4725(5) 0.6527(7) 0.076(4) Uani 1 1 d . . . H19 H 0.0437 0.4862 0.6204 0.091 Uiso 1 1 calc R . . C20 C 0.3684(10) 0.4716(5) 0.7927(6) 0.056(3) Uani 1 1 d . . . C21 C 0.4920(12) 0.5257(6) 0.8735(7) 0.075(3) Uani 1 1 d . . . H21 H 0.5188 0.5607 0.8921 0.090 Uiso 1 1 calc R . . C22 C 0.5377(12) 0.4785(5) 0.9084(7) 0.072(3) Uani 1 1 d . . . H22 H 0.5968 0.4811 0.9502 0.086 Uiso 1 1 calc R . . C23 C 0.4972(10) 0.4269(5) 0.8823(6) 0.061(3) Uani 1 1 d . . . H23 H 0.5296 0.3944 0.9060 0.073 Uiso 1 1 calc R . . C24 C 0.2464(9) 0.3013(4) 0.6979(6) 0.053(3) Uani 1 1 d . . . C25 C 0.1852(13) 0.2296(6) 0.6251(7) 0.084(4) Uani 1 1 d . . . H25 H 0.1830 0.1934 0.6057 0.101 Uiso 1 1 calc R . . C26 C 0.1094(13) 0.2698(6) 0.6036(7) 0.092(4) Uani 1 1 d . . . H26 H 0.0430 0.2683 0.5656 0.110 Uiso 1 1 calc R . . C27 C 0.3677(11) 0.2129(5) 0.7160(7) 0.067(3) Uani 1 1 d . . . C28 C 0.4353(17) 0.1475(7) 0.8031(10) 0.108(5) Uani 1 1 d . . . H28 H 0.4255 0.1261 0.8446 0.129 Uiso 1 1 calc R . . C29 C 0.5383(19) 0.1426(8) 0.7711(11) 0.115(6) Uani 1 1 d . . . H29 H 0.6000 0.1171 0.7895 0.138 Uiso 1 1 calc R . . C30 C 0.5536(16) 0.1739(8) 0.7130(12) 0.115(6) Uani 1 1 d . . . H30 H 0.6269 0.1694 0.6917 0.139 Uiso 1 1 calc R . . C31 C -0.0188(17) 0.2093(10) 0.7547(9) 0.110(5) Uani 1 1 d . . . C32 C 0.0236(16) 0.1514(9) 0.7612(10) 0.132(6) Uani 1 1 d . . . H32A H -0.0257 0.1311 0.7926 0.198 Uiso 1 1 calc R . . H32B H 0.1100 0.1505 0.7823 0.198 Uiso 1 1 calc R . . H32C H 0.0146 0.1343 0.7131 0.198 Uiso 1 1 calc R . . C33 C 0.207(4) 0.4242(16) 0.022(4) 0.31(3) Uani 1 1 d . . . C34 C 0.101(4) 0.4626(17) 0.036(3) 0.32(2) Uani 1 1 d . . . H34A H 0.1153 0.4767 0.0853 0.487 Uiso 1 1 calc R . . H34B H 0.0238 0.4421 0.0285 0.487 Uiso 1 1 calc R . . H34C H 0.0967 0.4935 0.0014 0.487 Uiso 1 1 calc R . . 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 0.0353(7) 0.0623(9) 0.0465(8) -0.0004(6) 0.0056(6) 0.0036(7) F1 0.066(5) 0.174(8) 0.097(6) 0.009(5) 0.009(4) 0.010(5) F2 0.064(5) 0.209(10) 0.131(7) -0.041(7) -0.004(5) 0.040(6) F3 0.074(18) 0.15(5) 0.060(15) 0.003(17) -0.001(12) -0.008(19) F4 0.12(2) 0.105(19) 0.10(4) 0.01(2) 0.00(3) -0.019(16) F5 0.15(3) 0.12(3) 0.060(14) 0.008(17) -0.021(13) 0.01(2) F6 0.11(3) 0.133(19) 0.11(4) -0.01(2) -0.01(2) -0.031(17) F3' 0.11(2) 0.12(3) 0.09(2) -0.032(18) 0.000(17) 0.025(16) F4' 0.22(3) 0.13(3) 0.09(3) 0.07(2) -0.01(2) -0.04(2) F5' 0.080(14) 0.13(4) 0.09(3) -0.04(2) -0.005(17) 0.003(18) F6' 0.13(3) 0.14(3) 0.09(3) 0.012(19) 0.03(2) -0.05(2) F7 0.073(6) 0.251(12) 0.117(7) -0.019(7) 0.024(5) 0.006(7) F8 0.058(5) 0.285(14) 0.123(8) -0.054(7) 0.000(5) 0.004(6) F9 0.159(15) 0.120(14) 0.15(2) -0.009(11) -0.033(13) 0.016(10) F10 0.089(14) 0.25(5) 0.075(12) -0.01(2) 0.000(9) -0.02(2) F11 0.19(3) 0.21(3) 0.14(3) 0.01(3) 0.03(2) -0.02(2) F12 0.082(9) 0.16(2) 0.094(11) -0.055(14) 0.013(7) -0.001(12) F13 0.10(2) 0.15(3) 0.15(3) -0.03(2) 0.029(17) 0.020(18) F14 0.12(2) 0.14(3) 0.18(3) -0.05(2) 0.08(3) -0.001(18) F15 0.137(18) 0.133(16) 0.135(17) 0.043(12) 0.011(14) -0.027(13) F16 0.093(17) 0.21(3) 0.24(4) -0.03(3) -0.02(2) 0.000(18) F17 0.14(3) 0.16(2) 0.20(3) 0.028(19) 0.08(3) -0.006(18) F18 0.117(15) 0.17(2) 0.126(17) 0.015(13) -0.017(12) 0.031(14) F9' 0.10(3) 0.21(8) 0.09(4) 0.00(4) 0.03(2) 0.00(4) F10' 0.08(3) 0.17(5) 0.12(7) -0.03(4) 0.03(3) 0.01(3) F11' 0.10(3) 0.18(5) 0.09(3) 0.02(3) 0.07(3) 0.01(3) F12' 0.12(3) 0.22(5) 0.12(5) -0.03(5) 0.05(4) 0.00(3) F13' 0.07(2) 0.13(3) 0.13(4) -0.02(2) 0.06(2) -0.02(2) F14' 0.11(3) 0.17(5) 0.19(7) 0.00(4) 0.04(4) -0.03(3) F15' 0.12(3) 0.16(4) 0.16(5) 0.02(5) 0.02(5) 0.04(3) F16' 0.12(3) 0.19(6) 0.17(4) -0.01(3) 0.01(3) 0.00(3) F17' 0.12(5) 0.16(4) 0.20(8) 0.01(6) 0.02(4) 0.04(4) F18' 0.16(6) 0.20(5) 0.15(4) 0.05(3) 0.04(3) 0.00(4) N1 0.042(5) 0.071(6) 0.054(5) 0.009(4) 0.009(4) 0.011(4) N2 0.043(5) 0.072(6) 0.063(6) 0.004(4) 0.011(4) 0.004(4) N3 0.040(5) 0.064(6) 0.049(5) 0.001(4) 0.003(4) 0.005(4) N4 0.057(6) 0.092(7) 0.070(6) 0.014(5) 0.022(5) 0.003(5) N5 0.036(5) 0.088(7) 0.060(6) -0.008(5) 0.000(4) 0.011(5) N6 0.038(5) 0.085(7) 0.062(6) 0.001(5) 0.003(4) 0.006(4) N7 0.075(7) 0.130(10) 0.064(7) 0.002(7) 0.000(6) 0.020(7) N8 0.083(8) 0.124(11) 0.101(10) 0.021(8) 0.027(7) 0.020(8) N9 0.052(6) 0.080(7) 0.061(6) 0.014(5) 0.000(5) 0.012(5) N10 0.051(6) 0.061(6) 0.086(7) 0.017(5) 0.011(5) 0.010(5) N11 0.047(5) 0.051(5) 0.063(6) -0.005(4) 0.025(4) 0.007(4) N12 0.074(7) 0.062(7) 0.099(8) -0.002(5) 0.023(6) 0.001(5) N13 0.066(6) 0.083(7) 0.049(5) -0.001(5) -0.006(5) 0.006(5) N14 0.059(6) 0.077(7) 0.057(6) -0.016(5) 0.000(5) 0.006(5) N15 0.080(8) 0.126(10) 0.097(9) -0.024(7) 0.019(7) 0.015(8) N16 0.074(7) 0.103(9) 0.100(9) 0.005(7) 0.008(7) 0.010(7) N17 0.129(14) 0.139(14) 0.156(14) -0.037(11) 0.007(10) 0.027(11) N18 0.22(3) 0.22(3) 0.36(4) -0.12(3) 0.02(3) -0.07(2) P1 0.063(2) 0.079(2) 0.076(2) 0.0063(17) -0.0014(17) -0.0009(18) P2 0.058(2) 0.132(4) 0.075(3) 0.000(2) 0.0170(18) 0.006(2) P3 0.071(3) 0.112(4) 0.119(4) -0.008(3) 0.030(3) 0.003(3) C1 0.043(6) 0.084(8) 0.071(8) 0.005(6) 0.010(6) 0.006(6) C2 0.043(6) 0.062(7) 0.055(6) 0.001(5) 0.011(5) 0.007(5) C3 0.069(8) 0.077(8) 0.070(8) 0.025(6) -0.003(6) 0.016(7) C4 0.054(7) 0.082(8) 0.071(8) 0.023(6) -0.006(6) 0.017(6) C5 0.040(6) 0.073(7) 0.045(6) -0.001(5) 0.005(5) 0.003(5) C6 0.051(7) 0.095(9) 0.072(8) 0.011(7) 0.018(6) -0.005(7) C7 0.046(6) 0.105(9) 0.049(6) -0.001(6) 0.006(5) 0.009(6) C8 0.046(6) 0.078(8) 0.051(6) 0.001(5) -0.001(5) 0.009(5) C9 0.031(5) 0.076(7) 0.045(6) 0.000(5) 0.011(4) 0.003(5) C10 0.042(6) 0.121(11) 0.074(9) -0.003(7) 0.034(6) 0.009(7) C11 0.053(7) 0.104(10) 0.077(9) 0.006(7) 0.023(7) 0.010(7) C12 0.057(8) 0.100(11) 0.066(8) 0.012(7) 0.023(7) 0.018(8) C13 0.100(13) 0.127(16) 0.128(16) 0.038(13) 0.037(12) 0.018(12) C14 0.128(17) 0.16(2) 0.071(11) 0.022(11) 0.023(11) 0.046(15) C15 0.116(14) 0.155(17) 0.068(10) -0.015(10) -0.005(9) 0.022(13) C16 0.057(7) 0.086(9) 0.075(8) -0.001(6) -0.008(6) 0.010(7) C17 0.043(6) 0.060(7) 0.058(7) 0.006(5) 0.002(5) 0.006(5) C18 0.073(8) 0.067(8) 0.089(9) 0.023(7) 0.008(7) 0.018(7) C19 0.062(8) 0.085(9) 0.079(9) 0.031(7) 0.003(7) 0.016(7) C20 0.046(6) 0.056(7) 0.069(7) 0.007(5) 0.017(5) 0.008(5) C21 0.067(8) 0.070(9) 0.087(9) -0.019(7) 0.010(7) -0.007(7) C22 0.068(8) 0.076(9) 0.077(8) -0.014(7) 0.031(7) -0.007(7) C23 0.055(7) 0.066(8) 0.062(7) 0.000(5) 0.006(6) 0.002(6) C24 0.045(6) 0.056(7) 0.058(7) 0.003(5) 0.010(5) 0.004(5) C25 0.095(10) 0.082(9) 0.069(8) -0.015(7) -0.018(7) -0.008(8) C26 0.086(10) 0.098(11) 0.075(9) -0.021(7) -0.052(7) 0.009(8) C27 0.059(8) 0.076(8) 0.063(8) -0.025(6) -0.002(6) 0.008(6) C28 0.092(12) 0.108(12) 0.118(13) 0.008(9) -0.006(11) 0.016(10) C29 0.103(14) 0.120(15) 0.114(14) -0.040(11) -0.018(12) 0.046(12) C30 0.083(11) 0.134(16) 0.130(16) -0.039(12) 0.015(11) 0.030(11) C31 0.100(13) 0.126(16) 0.107(12) -0.007(11) 0.025(10) -0.010(12) C32 0.093(13) 0.162(19) 0.133(15) -0.021(12) -0.016(11) 0.008(12) C33 0.16(3) 0.18(3) 0.54(8) -0.21(4) -0.10(4) -0.02(3) C34 0.24(4) 0.27(4) 0.46(6) -0.18(5) 0.05(4) -0.06(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C2 1.868(10) . ? Co1 C17 1.881(10) . ? Co1 C9 1.922(9) . ? Co1 C24 1.957(10) . ? Co1 N3 2.021(8) . ? Co1 N11 2.033(8) . ? F1 P1 1.557(8) . ? F2 P1 1.575(8) . ? F3 P1 1.55(5) . ? F4 P1 1.55(8) . ? F5 P1 1.54(4) . ? F6 P1 1.57(5) . ? F3' P1 1.66(3) . ? F4' P1 1.52(3) . ? F5' P1 1.61(5) . ? F6' P1 1.55(5) . ? F7 P2 1.562(9) . ? F8 P2 1.558(9) . ? F9 P2 1.490(16) . ? F10 P2 1.53(3) . ? F11 P2 1.45(3) . ? F12 P2 1.597(17) . ? F13 P3 1.59(4) . ? F14 P3 1.59(3) . ? F15 P3 1.57(2) . ? F16 P3 1.50(2) . ? F17 P3 1.59(2) . ? F18 P3 1.66(2) . ? F9' P2 1.44(5) . ? F10' P2 1.59(8) . ? F11' P2 1.64(4) . ? F12' P2 1.68(7) . ? F13' P3 1.62(3) . ? F14' P3 1.48(4) . ? F15' P3 1.49(8) . ? F16' P3 1.67(5) . ? F17' P3 1.58(11) . ? F18' P3 1.38(4) . ? N1 C2 1.331(12) . ? N1 C4 1.382(13) . ? N1 C1 1.455(13) . ? N2 C3 1.381(13) . ? N2 C2 1.381(12) . ? N2 C5 1.387(12) . ? N3 C8 1.329(12) . ? N3 C5 1.333(12) . ? N4 C5 1.324(12) . ? N4 C6 1.376(13) . ? N5 C9 1.360(12) . ? N5 C11 1.413(13) . ? N5 C1 1.421(13) . ? N6 C9 1.355(12) . ? N6 C10 1.399(13) . ? N6 C12 1.423(14) . ? N7 C12 1.307(17) . ? N7 C15 1.341(19) . ? N8 C12 1.328(17) . ? N8 C13 1.43(2) . ? N9 C17 1.331(12) . ? N9 C19 1.408(14) . ? N9 C16 1.443(14) . ? N10 C17 1.337(13) . ? N10 C20 1.372(13) . ? N10 C18 1.378(13) . ? N11 C20 1.331(12) . ? N11 C23 1.332(12) . ? N12 C20 1.320(13) . ? N12 C21 1.351(15) . ? N13 C24 1.366(12) . ? N13 C26 1.395(14) . ? N13 C16 1.458(14) . ? N14 C24 1.294(12) . ? N14 C25 1.377(13) . ? N14 C27 1.445(14) . ? N15 C27 1.322(15) . ? N15 C30 1.35(2) . ? N16 C27 1.321(15) . ? N16 C28 1.391(17) . ? N17 C31 1.16(2) . ? N18 C33 1.18(5) . ? C3 C4 1.331(16) . ? C6 C7 1.381(15) . ? C7 C8 1.364(15) . ? C10 C11 1.340(16) . ? C13 C14 1.27(2) . ? C14 C15 1.31(2) . ? C18 C19 1.331(16) . ? C21 C22 1.352(16) . ? C22 C23 1.366(15) . ? C25 C26 1.286(16) . ? C28 C29 1.32(2) . ? C29 C30 1.32(2) . ? C31 C32 1.45(2) . ? C33 C34 1.51(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Co1 C17 170.5(4) . . ? C2 Co1 C9 86.9(4) . . ? C17 Co1 C9 99.5(4) . . ? C2 Co1 C24 99.2(4) . . ? C17 Co1 C24 88.0(5) . . ? C9 Co1 C24 89.4(4) . . ? C2 Co1 N3 80.3(4) . . ? C17 Co1 N3 93.6(4) . . ? C9 Co1 N3 166.9(4) . . ? C24 Co1 N3 89.8(4) . . ? C2 Co1 N11 93.5(4) . . ? C17 Co1 N11 79.6(4) . . ? C9 Co1 N11 89.6(4) . . ? C24 Co1 N11 167.2(4) . . ? N3 Co1 N11 93.9(3) . . ? C2 N1 C4 110.6(9) . . ? C2 N1 C1 119.6(8) . . ? C4 N1 C1 129.1(9) . . ? C3 N2 C2 110.1(9) . . ? C3 N2 C5 134.5(10) . . ? C2 N2 C5 114.5(9) . . ? C8 N3 C5 114.7(9) . . ? C8 N3 Co1 131.6(7) . . ? C5 N3 Co1 113.5(6) . . ? C5 N4 C6 114.4(10) . . ? C9 N5 C11 110.6(9) . . ? C9 N5 C1 130.6(9) . . ? C11 N5 C1 118.3(9) . . ? C9 N6 C10 111.6(9) . . ? C9 N6 C12 129.4(9) . . ? C10 N6 C12 118.9(10) . . ? C12 N7 C15 113.0(14) . . ? C12 N8 C13 108.8(14) . . ? C17 N9 C19 109.0(10) . . ? C17 N9 C16 123.4(9) . . ? C19 N9 C16 126.8(10) . . ? C17 N10 C20 116.1(9) . . ? C17 N10 C18 110.7(10) . . ? C20 N10 C18 132.2(11) . . ? C20 N11 C23 116.5(9) . . ? C20 N11 Co1 112.9(7) . . ? C23 N11 Co1 130.5(7) . . ? C20 N12 C21 115.3(10) . . ? C24 N13 C26 108.6(10) . . ? C24 N13 C16 132.6(9) . . ? C26 N13 C16 118.6(9) . . ? C24 N14 C25 111.5(10) . . ? C24 N14 C27 129.2(9) . . ? C25 N14 C27 119.2(10) . . ? C27 N15 C30 112.1(14) . . ? C27 N16 C28 113.8(13) . . ? F4' P1 F5 27.1(19) . . ? F4' P1 F6' 176(3) . . ? F5 P1 F6' 154.3(17) . . ? F4' P1 F4 112(2) . . ? F5 P1 F4 84.8(17) . . ? F6' P1 F4 70(2) . . ? F4' P1 F3 156(2) . . ? F5 P1 F3 176(2) . . ? F6' P1 F3 23.2(17) . . ? F4 P1 F3 92(2) . . ? F4' P1 F1 93.2(19) . . ? F5 P1 F1 93.7(18) . . ? F6' P1 F1 90(2) . . ? F4 P1 F1 88(3) . . ? F3 P1 F1 84.2(17) . . ? F4' P1 F6 67(2) . . ? F5 P1 F6 94.2(17) . . ? F6' P1 F6 111.4(15) . . ? F4 P1 F6 169(4) . . ? F3 P1 F6 88.3(18) . . ? F1 P1 F6 82(3) . . ? F4' P1 F2 92.2(19) . . ? F5 P1 F2 91.0(18) . . ? F6' P1 F2 84(2) . . ? F4 P1 F2 90(3) . . ? F3 P1 F2 91.0(17) . . ? F1 P1 F2 174.6(6) . . ? F6 P1 F2 101(3) . . ? F4' P1 F5' 91.0(19) . . ? F5 P1 F5' 63.9(18) . . ? F6' P1 F5' 90.6(19) . . ? F4 P1 F5' 21(2) . . ? F3 P1 F5' 113.1(18) . . ? F1 P1 F5' 91.4(17) . . ? F6 P1 F5' 156.7(19) . . ? F2 P1 F5' 88.1(18) . . ? F4' P1 F3' 90(2) . . ? F5 P1 F3' 116.5(15) . . ? F6' P1 F3' 88.3(16) . . ? F4 P1 F3' 158(2) . . ? F3 P1 F3' 66.6(17) . . ? F1 P1 F3' 95.4(18) . . ? F6 P1 F3' 27.0(14) . . ? F2 P1 F3' 85.0(19) . . ? F5' P1 F3' 173(3) . . ? F9' P2 F11 124(3) . . ? F9' P2 F9 57(3) . . ? F11 P2 F9 177.2(14) . . ? F9' P2 F10 148(3) . . ? F11 P2 F10 86.6(16) . . ? F9 P2 F10 92.3(15) . . ? F9' P2 F8 93(2) . . ? F11 P2 F8 91.3(14) . . ? F9 P2 F8 91.3(8) . . ? F10 P2 F8 94.2(12) . . ? F9' P2 F7 88(2) . . ? F11 P2 F7 87.0(14) . . ? F9 P2 F7 90.4(8) . . ? F10 P2 F7 86.3(11) . . ? F8 P2 F7 178.3(7) . . ? F9' P2 F10' 117(4) . . ? F11 P2 F10' 118(3) . . ? F9 P2 F10' 61(2) . . ? F10 P2 F10' 32.6(19) . . ? F8 P2 F10' 86(2) . . ? F7 P2 F10' 95(2) . . ? F9' P2 F12 37(3) . . ? F11 P2 F12 88.0(15) . . ? F9 P2 F12 93.0(13) . . ? F10 P2 F12 173.5(17) . . ? F8 P2 F12 89.4(8) . . ? F7 P2 F12 90.0(8) . . ? F10' P2 F12 153(3) . . ? F9' P2 F11' 166(4) . . ? F11 P2 F11' 42.3(19) . . ? F9 P2 F11' 137(2) . . ? F10 P2 F11' 46(2) . . ? F8 P2 F11' 83.6(16) . . ? F7 P2 F11' 95.5(16) . . ? F10' P2 F11' 76(3) . . ? F12 P2 F11' 129(3) . . ? F9' P2 F12' 94(3) . . ? F11 P2 F12' 31.5(19) . . ? F9 P2 F12' 148(2) . . ? F10 P2 F12' 115(3) . . ? F8 P2 F12' 102(2) . . ? F7 P2 F12' 77(2) . . ? F10' P2 F12' 148(3) . . ? F12 P2 F12' 59(2) . . ? F11' P2 F12' 74(3) . . ? F18' P3 F14' 99(3) . . ? F18' P3 F15' 97(3) . . ? F14' P3 F15' 94(4) . . ? F18' P3 F16 52(2) . . ? F14' P3 F16 143(3) . . ? F15' P3 F16 110(3) . . ? F18' P3 F15 51(3) . . ? F14' P3 F15 51(2) . . ? F15' P3 F15 112(3) . . ? F16 P3 F15 94(2) . . ? F18' P3 F17' 94(4) . . ? F14' P3 F17' 90(4) . . ? F15' P3 F17' 168(5) . . ? F16 P3 F17' 72(4) . . ? F15 P3 F17' 79(4) . . ? F18' P3 F17 134(3) . . ? F14' P3 F17 124(3) . . ? F15' P3 F17 66(3) . . ? F16 P3 F17 92.4(18) . . ? F15 P3 F17 174.0(19) . . ? F17' P3 F17 103(4) . . ? F18' P3 F14 67(2) . . ? F14' P3 F14 95(2) . . ? F15' P3 F14 29(2) . . ? F16 P3 F14 93(2) . . ? F15 P3 F14 90.1(15) . . ? F17' P3 F14 161(3) . . ? F17 P3 F14 89.6(15) . . ? F18' P3 F13 118(3) . . ? F14' P3 F13 80(2) . . ? F15' P3 F13 145(3) . . ? F16 P3 F13 94.4(17) . . ? F15 P3 F13 90(2) . . ? F17' P3 F13 25(3) . . ? F17 P3 F13 89(2) . . ? F14 P3 F13 172.9(19) . . ? F18' P3 F13' 92(3) . . ? F14' P3 F13' 169(3) . . ? F15' P3 F13' 88(4) . . ? F16 P3 F13' 44.3(16) . . ? F15 P3 F13' 138(3) . . ? F17' P3 F13' 86(5) . . ? F17 P3 F13' 48.1(16) . . ? F14 P3 F13' 92.2(18) . . ? F13 P3 F13' 92(2) . . ? F18' P3 F18 129(3) . . ? F14' P3 F18 38(2) . . ? F15' P3 F18 69(3) . . ? F16 P3 F18 178.6(17) . . ? F15 P3 F18 87.5(14) . . ? F17' P3 F18 109(3) . . ? F17 P3 F18 86.5(18) . . ? F14 P3 F18 86.4(17) . . ? F13 P3 F18 86.5(16) . . ? F13' P3 F18 135(2) . . ? F18' P3 F16' 173(3) . . ? F14' P3 F16' 87(3) . . ? F15' P3 F16' 86(3) . . ? F16 P3 F16' 121(2) . . ? F15 P3 F16' 134(3) . . ? F17' P3 F16' 83(3) . . ? F17 P3 F16' 41.8(17) . . ? F14 P3 F16' 115(2) . . ? F13 P3 F16' 60(2) . . ? F13' P3 F16' 82(2) . . ? F18 P3 F16' 58.3(17) . . ? N5 C1 N1 112.4(8) . . ? N1 C2 N2 104.8(8) . . ? N1 C2 Co1 137.4(8) . . ? N2 C2 Co1 116.8(7) . . ? C4 C3 N2 106.3(10) . . ? C3 C4 N1 108.1(9) . . ? N4 C5 N3 129.1(10) . . ? N4 C5 N2 116.8(9) . . ? N3 C5 N2 114.0(9) . . ? N4 C6 C7 120.4(10) . . ? C8 C7 C6 118.3(11) . . ? N3 C8 C7 122.8(10) . . ? N6 C9 N5 104.4(8) . . ? N6 C9 Co1 130.2(7) . . ? N5 C9 Co1 124.4(7) . . ? C11 C10 N6 106.5(10) . . ? C10 C11 N5 106.8(10) . . ? N7 C12 N8 131.4(13) . . ? N7 C12 N6 113.1(13) . . ? N8 C12 N6 115.5(13) . . ? C14 C13 N8 123.2(19) . . ? C13 C14 C15 120.5(19) . . ? C14 C15 N7 122.8(18) . . ? N9 C16 N13 110.6(9) . . ? N9 C17 N10 106.6(9) . . ? N9 C17 Co1 135.1(9) . . ? N10 C17 Co1 117.1(8) . . ? C19 C18 N10 106.6(11) . . ? C18 C19 N9 107.1(10) . . ? N12 C20 N11 127.1(11) . . ? N12 C20 N10 118.5(10) . . ? N11 C20 N10 114.2(10) . . ? N12 C21 C22 120.7(11) . . ? C21 C22 C23 120.2(12) . . ? N11 C23 C22 119.8(11) . . ? N14 C24 N13 105.1(9) . . ? N14 C24 Co1 132.0(8) . . ? N13 C24 Co1 122.6(8) . . ? C26 C25 N14 107.7(11) . . ? C25 C26 N13 107.0(10) . . ? N16 C27 N15 129.8(12) . . ? N16 C27 N14 115.9(11) . . ? N15 C27 N14 114.4(12) . . ? C29 C28 N16 120.0(17) . . ? C30 C29 C28 120.2(18) . . ? C29 C30 N15 124.0(18) . . ? N17 C31 C32 174(2) . . ? N18 C33 C34 166(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Co1 N3 C8 178.0(10) . . . . ? C17 Co1 N3 C8 5.4(10) . . . . ? C9 Co1 N3 C8 -169.4(15) . . . . ? C24 Co1 N3 C8 -82.6(9) . . . . ? N11 Co1 N3 C8 85.1(9) . . . . ? C2 Co1 N3 C5 -7.5(7) . . . . ? C17 Co1 N3 C5 179.8(7) . . . . ? C9 Co1 N3 C5 5.1(19) . . . . ? C24 Co1 N3 C5 91.9(7) . . . . ? N11 Co1 N3 C5 -100.4(7) . . . . ? C2 Co1 N11 C20 -175.9(7) . . . . ? C17 Co1 N11 C20 -2.5(7) . . . . ? C9 Co1 N11 C20 97.2(7) . . . . ? C24 Co1 N11 C20 11.4(19) . . . . ? N3 Co1 N11 C20 -95.4(7) . . . . ? C2 Co1 N11 C23 5.4(9) . . . . ? C17 Co1 N11 C23 178.8(9) . . . . ? C9 Co1 N11 C23 -81.5(9) . . . . ? C24 Co1 N11 C23 -167.3(15) . . . . ? N3 Co1 N11 C23 85.9(9) . . . . ? C9 N5 C1 N1 34.1(16) . . . . ? C11 N5 C1 N1 -154.8(10) . . . . ? C2 N1 C1 N5 -22.8(14) . . . . ? C4 N1 C1 N5 167.8(10) . . . . ? C4 N1 C2 N2 -1.2(12) . . . . ? C1 N1 C2 N2 -172.4(9) . . . . ? C4 N1 C2 Co1 166.6(9) . . . . ? C1 N1 C2 Co1 -4.6(16) . . . . ? C3 N2 C2 N1 1.5(12) . . . . ? C5 N2 C2 N1 172.7(8) . . . . ? C3 N2 C2 Co1 -169.3(8) . . . . ? C5 N2 C2 Co1 1.9(12) . . . . ? C17 Co1 C2 N1 -113(3) . . . . ? C9 Co1 C2 N1 19.0(11) . . . . ? C24 Co1 C2 N1 107.9(11) . . . . ? N3 Co1 C2 N1 -163.8(12) . . . . ? N11 Co1 C2 N1 -70.4(11) . . . . ? C17 Co1 C2 N2 53(3) . . . . ? C9 Co1 C2 N2 -174.2(8) . . . . ? C24 Co1 C2 N2 -85.3(8) . . . . ? N3 Co1 C2 N2 2.9(7) . . . . ? N11 Co1 C2 N2 96.3(8) . . . . ? C2 N2 C3 C4 -1.2(13) . . . . ? C5 N2 C3 C4 -170.0(11) . . . . ? N2 C3 C4 N1 0.4(13) . . . . ? C2 N1 C4 C3 0.5(14) . . . . ? C1 N1 C4 C3 170.6(11) . . . . ? C6 N4 C5 N3 2.0(17) . . . . ? C6 N4 C5 N2 176.9(9) . . . . ? C8 N3 C5 N4 1.1(16) . . . . ? Co1 N3 C5 N4 -174.3(9) . . . . ? C8 N3 C5 N2 -174.0(8) . . . . ? Co1 N3 C5 N2 10.6(11) . . . . ? C3 N2 C5 N4 -15.7(18) . . . . ? C2 N2 C5 N4 175.9(9) . . . . ? C3 N2 C5 N3 160.0(11) . . . . ? C2 N2 C5 N3 -8.4(13) . . . . ? C5 N4 C6 C7 -6.1(16) . . . . ? N4 C6 C7 C8 7.1(17) . . . . ? C5 N3 C8 C7 -0.1(15) . . . . ? Co1 N3 C8 C7 174.3(8) . . . . ? C6 C7 C8 N3 -3.9(17) . . . . ? C10 N6 C9 N5 -3.5(12) . . . . ? C12 N6 C9 N5 179.4(12) . . . . ? C10 N6 C9 Co1 -172.3(9) . . . . ? C12 N6 C9 Co1 10.6(18) . . . . ? C11 N5 C9 N6 3.2(12) . . . . ? C1 N5 C9 N6 174.8(10) . . . . ? C11 N5 C9 Co1 172.8(8) . . . . ? C1 N5 C9 Co1 -15.6(16) . . . . ? C2 Co1 C9 N6 158.2(10) . . . . ? C17 Co1 C9 N6 -29.0(10) . . . . ? C24 Co1 C9 N6 58.9(10) . . . . ? N3 Co1 C9 N6 145.7(13) . . . . ? N11 Co1 C9 N6 -108.3(10) . . . . ? C2 Co1 C9 N5 -8.7(9) . . . . ? C17 Co1 C9 N5 164.2(9) . . . . ? C24 Co1 C9 N5 -108.0(9) . . . . ? N3 Co1 C9 N5 -21(2) . . . . ? N11 Co1 C9 N5 84.9(9) . . . . ? C9 N6 C10 C11 2.5(14) . . . . ? C12 N6 C10 C11 180.0(12) . . . . ? N6 C10 C11 N5 -0.4(14) . . . . ? C9 N5 C11 C10 -1.8(14) . . . . ? C1 N5 C11 C10 -174.5(11) . . . . ? C15 N7 C12 N8 2(2) . . . . ? C15 N7 C12 N6 -176.7(11) . . . . ? C13 N8 C12 N7 -5(2) . . . . ? C13 N8 C12 N6 174.2(11) . . . . ? C9 N6 C12 N7 -99.5(14) . . . . ? C10 N6 C12 N7 83.6(14) . . . . ? C9 N6 C12 N8 81.3(15) . . . . ? C10 N6 C12 N8 -95.7(13) . . . . ? C12 N8 C13 C14 2(2) . . . . ? N8 C13 C14 C15 4(3) . . . . ? C13 C14 C15 N7 -7(3) . . . . ? C12 N7 C15 C14 4(2) . . . . ? C17 N9 C16 N13 -22.7(15) . . . . ? C19 N9 C16 N13 168.8(10) . . . . ? C24 N13 C16 N9 29.0(17) . . . . ? C26 N13 C16 N9 -156.2(11) . . . . ? C19 N9 C17 N10 1.2(12) . . . . ? C16 N9 C17 N10 -169.1(10) . . . . ? C19 N9 C17 Co1 168.0(9) . . . . ? C16 N9 C17 Co1 -2.3(18) . . . . ? C20 N10 C17 N9 169.1(9) . . . . ? C18 N10 C17 N9 -0.4(12) . . . . ? C20 N10 C17 Co1 -0.4(12) . . . . ? C18 N10 C17 Co1 -169.9(8) . . . . ? C2 Co1 C17 N9 -120(3) . . . . ? C9 Co1 C17 N9 108.0(11) . . . . ? C24 Co1 C17 N9 18.9(12) . . . . ? N3 Co1 C17 N9 -70.8(11) . . . . ? N11 Co1 C17 N9 -164.2(12) . . . . ? C2 Co1 C17 N10 45(3) . . . . ? C9 Co1 C17 N10 -86.3(8) . . . . ? C24 Co1 C17 N10 -175.4(8) . . . . ? N3 Co1 C17 N10 94.9(8) . . . . ? N11 Co1 C17 N10 1.5(8) . . . . ? C17 N10 C18 C19 -0.7(13) . . . . ? C20 N10 C18 C19 -167.9(11) . . . . ? N10 C18 C19 N9 1.4(13) . . . . ? C17 N9 C19 C18 -1.7(13) . . . . ? C16 N9 C19 C18 168.2(11) . . . . ? C21 N12 C20 N11 -7.2(16) . . . . ? C21 N12 C20 N10 176.2(10) . . . . ? C23 N11 C20 N12 5.2(15) . . . . ? Co1 N11 C20 N12 -173.7(9) . . . . ? C23 N11 C20 N10 -178.1(9) . . . . ? Co1 N11 C20 N10 3.0(11) . . . . ? C17 N10 C20 N12 175.2(9) . . . . ? C18 N10 C20 N12 -18.1(17) . . . . ? C17 N10 C20 N11 -1.8(13) . . . . ? C18 N10 C20 N11 164.9(11) . . . . ? C20 N12 C21 C22 4.9(17) . . . . ? N12 C21 C22 C23 -1.3(18) . . . . ? C20 N11 C23 C22 -0.8(14) . . . . ? Co1 N11 C23 C22 177.9(7) . . . . ? C21 C22 C23 N11 -0.9(16) . . . . ? C25 N14 C24 N13 -2.4(13) . . . . ? C27 N14 C24 N13 179.3(11) . . . . ? C25 N14 C24 Co1 -176.2(9) . . . . ? C27 N14 C24 Co1 5.6(18) . . . . ? C26 N13 C24 N14 1.9(13) . . . . ? C16 N13 C24 N14 177.0(11) . . . . ? C26 N13 C24 Co1 176.4(9) . . . . ? C16 N13 C24 Co1 -8.5(17) . . . . ? C2 Co1 C24 N14 -26.1(11) . . . . ? C17 Co1 C24 N14 160.1(11) . . . . ? C9 Co1 C24 N14 60.6(10) . . . . ? N3 Co1 C24 N14 -106.3(10) . . . . ? N11 Co1 C24 N14 146.5(13) . . . . ? C2 Co1 C24 N13 161.0(8) . . . . ? C17 Co1 C24 N13 -12.7(9) . . . . ? C9 Co1 C24 N13 -112.2(9) . . . . ? N3 Co1 C24 N13 80.9(9) . . . . ? N11 Co1 C24 N13 -26(2) . . . . ? C24 N14 C25 C26 2.1(16) . . . . ? C27 N14 C25 C26 -179.4(12) . . . . ? N14 C25 C26 N13 -0.8(16) . . . . ? C24 N13 C26 C25 -0.6(16) . . . . ? C16 N13 C26 C25 -176.6(12) . . . . ? C28 N16 C27 N15 -2(2) . . . . ? C28 N16 C27 N14 176.5(10) . . . . ? C30 N15 C27 N16 3.7(19) . . . . ? C30 N15 C27 N14 -175.2(11) . . . . ? C24 N14 C27 N16 86.1(16) . . . . ? C25 N14 C27 N16 -92.1(13) . . . . ? C24 N14 C27 N15 -94.9(14) . . . . ? C25 N14 C27 N15 87.0(14) . . . . ? C27 N16 C28 C29 0(2) . . . . ? N16 C28 C29 C30 1(3) . . . . ? C28 C29 C30 N15 0(3) . . . . ? C27 N15 C30 C29 -2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.982 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.124 #===End data_complex4 _database_code_depnum_ccdc_archive 'CCDC 725132' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H12 Cl2 Co F6 N8 P' _chemical_formula_weight 579.13 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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' _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 7.3849(7) _cell_length_b 12.6990(18) _cell_length_c 13.0765(19) _cell_angle_alpha 63.4300(10) _cell_angle_beta 74.0170(10) _cell_angle_gamma 82.368(2) _cell_volume 1054.3(2) _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 red _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 1.218 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6893 _exptl_absorpt_correction_T_max 0.9088 _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 ? _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 5449 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0537 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 25.01 _reflns_number_total 3652 _reflns_number_gt 2522 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0586P)^2^+2.1697P] 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 3652 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0795 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.1402 _refine_ls_wR_factor_gt 0.1188 _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 Co1 Co 0.29136(8) 0.74165(5) 0.97491(5) 0.0286(2) Uani 1 1 d . . . Cl1 Cl 0.17418(19) 0.60133(11) 0.95385(12) 0.0451(4) Uani 1 1 d . . . Cl2 Cl 0.40544(17) 0.88366(11) 0.99431(12) 0.0414(3) Uani 1 1 d . . . F1 F 0.4757(7) 0.2195(6) 0.5594(6) 0.152(3) Uani 1 1 d . A . F2 F 0.8776(7) 0.2403(5) 0.5776(6) 0.132(2) Uani 1 1 d . A . F3 F 0.7521(19) 0.3139(14) 0.4458(14) 0.163(10) Uani 0.55(2) 1 d P A 1 F4 F 0.7803(18) 0.1237(14) 0.5399(14) 0.101(5) Uani 0.55(2) 1 d P A 1 F5 F 0.599(2) 0.1236(13) 0.6969(10) 0.155(8) Uani 0.55(2) 1 d P A 1 F6 F 0.5740(15) 0.3180(12) 0.6118(19) 0.142(8) Uani 0.55(2) 1 d P A 1 F3' F 0.721(2) 0.2364(17) 0.4425(14) 0.110(6) Uani 0.45(2) 1 d P A 2 F4' F 0.708(3) 0.0957(14) 0.613(2) 0.131(9) Uani 0.45(2) 1 d P A 2 F5' F 0.6225(19) 0.2309(18) 0.6927(10) 0.110(8) Uani 0.45(2) 1 d P A 2 F6' F 0.654(3) 0.3699(11) 0.5103(16) 0.107(7) Uani 0.45(2) 1 d P A 2 N1 N 0.0663(5) 0.9183(3) 0.8249(3) 0.0339(9) Uani 1 1 d . . . N2 N 0.3426(5) 0.8804(3) 0.7388(3) 0.0355(10) Uani 1 1 d . . . N3 N 0.5333(5) 0.7475(3) 0.8482(3) 0.0317(9) Uani 1 1 d . . . N4 N 0.6467(6) 0.8509(4) 0.6393(4) 0.0504(12) Uani 1 1 d . . . N5 N -0.0876(5) 0.8353(4) 1.0313(4) 0.0389(10) Uani 1 1 d . . . N6 N 0.0144(6) 0.7011(4) 1.1750(4) 0.0457(11) Uani 1 1 d . . . N7 N 0.3103(6) 0.6227(4) 1.1440(4) 0.0373(10) Uani 1 1 d . . . N8 N 0.1079(7) 0.5531(4) 1.3389(4) 0.0571(14) Uani 1 1 d . . . P1 P 0.6730(2) 0.22681(17) 0.57163(16) 0.0597(5) Uani 1 1 d . . . C1 C -0.1013(7) 0.9199(5) 0.9132(4) 0.0434(13) Uani 1 1 d . . . H1A H -0.2098 0.9016 0.8961 0.052 Uiso 1 1 calc R . . H1B H -0.1201 0.9982 0.9101 0.052 Uiso 1 1 calc R . . C2 C 0.2198(6) 0.8526(4) 0.8439(4) 0.0306(10) Uani 1 1 d . . . C3 C 0.2637(8) 0.9669(5) 0.6499(5) 0.0519(16) Uani 1 1 d . . . H3 H 0.3198 1.0015 0.5695 0.062 Uiso 1 1 calc R . . C4 C 0.0945(8) 0.9895(5) 0.7027(5) 0.0520(15) Uani 1 1 d . . . H4 H 0.0081 1.0433 0.6658 0.062 Uiso 1 1 calc R . . C5 C 0.5187(7) 0.8234(4) 0.7397(4) 0.0358(11) Uani 1 1 d . . . C6 C 0.8116(8) 0.7947(6) 0.6492(5) 0.0597(17) Uani 1 1 d . . . H6 H 0.9075 0.8104 0.5812 0.072 Uiso 1 1 calc R . . C7 C 0.8460(8) 0.7149(5) 0.7550(5) 0.0530(15) Uani 1 1 d . . . H7 H 0.9625 0.6774 0.7594 0.064 Uiso 1 1 calc R . . C8 C 0.7022(7) 0.6922(5) 0.8544(5) 0.0426(13) Uani 1 1 d . . . H8 H 0.7214 0.6379 0.9273 0.051 Uiso 1 1 calc R . . C9 C 0.0600(6) 0.7632(4) 1.0595(4) 0.0332(11) Uani 1 1 d . . . C10 C -0.1645(8) 0.7317(6) 1.2242(5) 0.0585(17) Uani 1 1 d . . . H10 H -0.2269 0.6996 1.3036 0.070 Uiso 1 1 calc R . . C11 C -0.2299(7) 0.8160(6) 1.1352(5) 0.0546(16) Uani 1 1 d . . . H11 H -0.3460 0.8545 1.1408 0.066 Uiso 1 1 calc R . . C12 C 0.1504(7) 0.6198(5) 1.2246(4) 0.0415(12) Uani 1 1 d . . . C13 C 0.2497(11) 0.4796(6) 1.3773(5) 0.069(2) Uani 1 1 d . . . H13 H 0.2304 0.4297 1.4573 0.083 Uiso 1 1 calc R . . C14 C 0.4182(10) 0.4752(5) 1.3049(6) 0.0623(18) Uani 1 1 d . . . H14 H 0.5131 0.4240 1.3343 0.075 Uiso 1 1 calc R . . C15 C 0.4457(8) 0.5482(5) 1.1867(5) 0.0500(14) Uani 1 1 d . . . H15 H 0.5603 0.5459 1.1355 0.060 Uiso 1 1 calc R . . 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 0.0240(4) 0.0302(4) 0.0258(3) -0.0089(3) -0.0053(3) 0.0048(3) Cl1 0.0474(8) 0.0356(7) 0.0534(8) -0.0164(6) -0.0185(6) -0.0013(6) Cl2 0.0335(7) 0.0440(7) 0.0510(8) -0.0250(6) -0.0108(6) 0.0028(6) F1 0.078(4) 0.200(7) 0.195(7) -0.085(6) -0.058(4) 0.000(4) F2 0.070(3) 0.142(5) 0.221(7) -0.109(5) -0.049(4) 0.025(3) F3 0.107(10) 0.116(14) 0.135(12) 0.023(10) 0.020(8) 0.034(9) F4 0.086(7) 0.105(12) 0.117(11) -0.072(10) 0.013(7) -0.001(6) F5 0.170(12) 0.115(11) 0.088(8) -0.011(7) 0.051(8) 0.001(9) F6 0.083(7) 0.097(10) 0.22(2) -0.092(13) 0.047(9) 0.005(6) F3' 0.141(12) 0.122(15) 0.090(11) -0.076(12) -0.016(8) 0.010(11) F4' 0.13(2) 0.074(9) 0.17(2) -0.013(13) -0.076(17) 0.009(11) F5' 0.121(11) 0.17(2) 0.049(7) -0.049(9) -0.003(6) -0.047(11) F6' 0.131(16) 0.078(8) 0.127(13) -0.041(9) -0.080(12) 0.033(8) N1 0.025(2) 0.037(2) 0.033(2) -0.0117(19) -0.0104(17) 0.0126(18) N2 0.032(2) 0.037(2) 0.025(2) -0.0060(18) -0.0041(17) 0.0082(18) N3 0.024(2) 0.037(2) 0.031(2) -0.0158(19) -0.0026(17) 0.0052(17) N4 0.038(3) 0.062(3) 0.033(2) -0.014(2) 0.004(2) 0.006(2) N5 0.026(2) 0.049(3) 0.037(2) -0.018(2) -0.0054(18) 0.0087(19) N6 0.038(3) 0.059(3) 0.030(2) -0.013(2) -0.0048(19) 0.004(2) N7 0.038(2) 0.037(2) 0.034(2) -0.0116(19) -0.0144(19) 0.0072(19) N8 0.059(3) 0.062(3) 0.030(3) -0.003(2) -0.008(2) -0.002(3) P1 0.0375(9) 0.0747(12) 0.0617(11) -0.0316(9) -0.0072(7) 0.0137(8) C1 0.029(3) 0.051(3) 0.041(3) -0.016(3) -0.009(2) 0.014(2) C2 0.029(3) 0.030(2) 0.031(3) -0.011(2) -0.007(2) 0.003(2) C3 0.042(3) 0.058(4) 0.029(3) 0.001(3) -0.009(2) 0.013(3) C4 0.044(3) 0.054(4) 0.039(3) -0.004(3) -0.018(3) 0.020(3) C5 0.030(3) 0.037(3) 0.037(3) -0.015(2) -0.007(2) 0.006(2) C6 0.041(3) 0.073(4) 0.048(4) -0.023(3) 0.004(3) 0.009(3) C7 0.030(3) 0.061(4) 0.062(4) -0.028(3) -0.009(3) 0.016(3) C8 0.034(3) 0.045(3) 0.047(3) -0.020(3) -0.012(2) 0.010(2) C9 0.026(3) 0.037(3) 0.032(3) -0.014(2) 0.001(2) -0.005(2) C10 0.033(3) 0.091(5) 0.033(3) -0.021(3) 0.008(2) 0.004(3) C11 0.026(3) 0.080(4) 0.042(3) -0.022(3) 0.002(2) 0.013(3) C12 0.041(3) 0.047(3) 0.030(3) -0.011(2) -0.008(2) -0.003(2) C13 0.096(6) 0.065(4) 0.031(3) -0.003(3) -0.022(4) 0.004(4) C14 0.077(5) 0.054(4) 0.051(4) -0.012(3) -0.036(4) 0.021(3) C15 0.052(4) 0.047(3) 0.047(3) -0.016(3) -0.022(3) 0.014(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C9 1.823(5) . ? Co1 C2 1.828(4) . ? Co1 N3 2.059(4) . ? Co1 N7 2.077(4) . ? Co1 Cl2 2.2264(15) . ? Co1 Cl1 2.2315(14) . ? F1 P1 1.529(5) . ? F2 P1 1.569(5) . ? F3 P1 1.512(12) . ? F4 P1 1.595(12) . ? F5 P1 1.574(11) . ? F6 P1 1.504(10) . ? F3' P1 1.578(13) . ? F4' P1 1.513(16) . ? F5' P1 1.546(10) . ? F6' P1 1.630(12) . ? N1 C2 1.327(6) . ? N1 C4 1.410(6) . ? N1 C1 1.447(6) . ? N2 C2 1.342(6) . ? N2 C3 1.399(6) . ? N2 C5 1.402(6) . ? N3 C5 1.337(6) . ? N3 C8 1.352(6) . ? N4 C5 1.317(6) . ? N4 C6 1.335(7) . ? N5 C9 1.347(6) . ? N5 C11 1.413(6) . ? N5 C1 1.456(6) . ? N6 C9 1.320(6) . ? N6 C10 1.389(7) . ? N6 C12 1.407(7) . ? N7 C15 1.338(6) . ? N7 C12 1.342(7) . ? N8 C12 1.315(7) . ? N8 C13 1.353(8) . ? C3 C4 1.314(8) . ? C6 C7 1.369(8) . ? C7 C8 1.373(8) . ? C10 C11 1.338(8) . ? C13 C14 1.352(9) . ? C14 C15 1.373(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Co1 C2 86.8(2) . . ? C9 Co1 N3 167.18(19) . . ? C2 Co1 N3 80.45(18) . . ? C9 Co1 N7 79.86(19) . . ? C2 Co1 N7 166.64(19) . . ? N3 Co1 N7 112.92(16) . . ? C9 Co1 Cl2 89.75(16) . . ? C2 Co1 Cl2 89.49(15) . . ? N3 Co1 Cl2 89.15(12) . . ? N7 Co1 Cl2 90.57(12) . . ? C9 Co1 Cl1 89.88(16) . . ? C2 Co1 Cl1 89.70(15) . . ? N3 Co1 Cl1 91.04(12) . . ? N7 Co1 Cl1 90.15(12) . . ? Cl2 Co1 Cl1 179.12(6) . . ? C2 N1 C4 108.4(4) . . ? C2 N1 C1 126.6(4) . . ? C4 N1 C1 125.0(4) . . ? C2 N2 C3 109.7(4) . . ? C2 N2 C5 116.5(4) . . ? C3 N2 C5 133.8(4) . . ? C5 N3 C8 115.1(4) . . ? C5 N3 Co1 112.4(3) . . ? C8 N3 Co1 132.6(3) . . ? C5 N4 C6 114.6(5) . . ? C9 N5 C11 109.1(4) . . ? C9 N5 C1 126.3(4) . . ? C11 N5 C1 124.6(4) . . ? C9 N6 C10 111.0(4) . . ? C9 N6 C12 116.5(4) . . ? C10 N6 C12 132.5(5) . . ? C15 N7 C12 115.1(5) . . ? C15 N7 Co1 133.2(4) . . ? C12 N7 Co1 111.7(3) . . ? C12 N8 C13 113.4(5) . . ? F6 P1 F3 95.1(9) . . ? F6 P1 F4' 142.7(13) . . ? F3 P1 F4' 122.1(12) . . ? F6 P1 F1 80.6(6) . . ? F3 P1 F1 97.2(8) . . ? F4' P1 F1 93.2(8) . . ? F6 P1 F5' 47.8(8) . . ? F3 P1 F5' 134.8(11) . . ? F4' P1 F5' 98.4(12) . . ? F1 P1 F5' 99.9(6) . . ? F6 P1 F2 99.0(6) . . ? F3 P1 F2 79.8(8) . . ? F4' P1 F2 89.0(7) . . ? F1 P1 F2 176.9(4) . . ? F5' P1 F2 81.9(5) . . ? F6 P1 F5 92.0(8) . . ? F3 P1 F5 172.7(10) . . ? F4' P1 F5 50.8(10) . . ? F1 P1 F5 82.5(7) . . ? F5' P1 F5 52.1(7) . . ? F2 P1 F5 100.6(7) . . ? F6 P1 F3' 126.7(10) . . ? F3 P1 F3' 40.1(8) . . ? F4' P1 F3' 87.3(10) . . ? F1 P1 F3' 79.6(7) . . ? F5' P1 F3' 174.2(10) . . ? F2 P1 F3' 98.4(7) . . ? F5 P1 F3' 133.1(9) . . ? F6 P1 F4 175.2(10) . . ? F3 P1 F4 89.0(8) . . ? F4' P1 F4 33.3(8) . . ? F1 P1 F4 101.4(6) . . ? F5' P1 F4 127.4(10) . . ? F2 P1 F4 79.3(6) . . ? F5 P1 F4 84.0(7) . . ? F3' P1 F4 58.1(7) . . ? F6 P1 F6' 44.7(7) . . ? F3 P1 F6' 50.4(8) . . ? F4' P1 F6' 172.5(13) . . ? F1 P1 F6' 88.9(6) . . ? F5' P1 F6' 88.3(9) . . ? F2 P1 F6' 88.7(6) . . ? F5 P1 F6' 136.7(9) . . ? F3' P1 F6' 86.0(8) . . ? F4 P1 F6' 139.3(9) . . ? N1 C1 N5 111.7(4) . . ? N1 C2 N2 107.3(4) . . ? N1 C2 Co1 134.7(4) . . ? N2 C2 Co1 118.0(3) . . ? C4 C3 N2 106.3(5) . . ? C3 C4 N1 108.3(4) . . ? N4 C5 N3 128.5(5) . . ? N4 C5 N2 118.8(4) . . ? N3 C5 N2 112.7(4) . . ? N4 C6 C7 123.0(5) . . ? C6 C7 C8 117.6(5) . . ? N3 C8 C7 121.2(5) . . ? N6 C9 N5 106.7(4) . . ? N6 C9 Co1 119.3(4) . . ? N5 C9 Co1 134.0(4) . . ? C11 C10 N6 106.8(5) . . ? C10 C11 N5 106.4(5) . . ? N8 C12 N7 129.0(5) . . ? N8 C12 N6 118.4(5) . . ? N7 C12 N6 112.5(4) . . ? C14 C13 N8 123.1(6) . . ? C13 C14 C15 118.3(6) . . ? N7 C15 C14 121.1(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Co1 N3 C5 -5.3(10) . . . . ? C2 Co1 N3 C5 -0.8(4) . . . . ? N7 Co1 N3 C5 179.3(3) . . . . ? Cl2 Co1 N3 C5 -90.4(3) . . . . ? Cl1 Co1 N3 C5 88.7(3) . . . . ? C9 Co1 N3 C8 172.9(8) . . . . ? C2 Co1 N3 C8 177.4(5) . . . . ? N7 Co1 N3 C8 -2.5(5) . . . . ? Cl2 Co1 N3 C8 87.7(5) . . . . ? Cl1 Co1 N3 C8 -93.1(5) . . . . ? C9 Co1 N7 C15 179.7(5) . . . . ? C2 Co1 N7 C15 179.1(7) . . . . ? N3 Co1 N7 C15 -1.4(6) . . . . ? Cl2 Co1 N7 C15 -90.7(5) . . . . ? Cl1 Co1 N7 C15 89.8(5) . . . . ? C9 Co1 N7 C12 1.6(4) . . . . ? C2 Co1 N7 C12 1.1(10) . . . . ? N3 Co1 N7 C12 -179.4(3) . . . . ? Cl2 Co1 N7 C12 91.3(4) . . . . ? Cl1 Co1 N7 C12 -88.2(4) . . . . ? C2 N1 C1 N5 -1.9(8) . . . . ? C4 N1 C1 N5 179.5(5) . . . . ? C9 N5 C1 N1 0.5(7) . . . . ? C11 N5 C1 N1 -179.4(5) . . . . ? C4 N1 C2 N2 0.3(6) . . . . ? C1 N1 C2 N2 -178.5(5) . . . . ? C4 N1 C2 Co1 179.7(4) . . . . ? C1 N1 C2 Co1 0.9(8) . . . . ? C3 N2 C2 N1 0.0(6) . . . . ? C5 N2 C2 N1 177.7(4) . . . . ? C3 N2 C2 Co1 -179.5(4) . . . . ? C5 N2 C2 Co1 -1.8(6) . . . . ? C9 Co1 C2 N1 1.0(5) . . . . ? N3 Co1 C2 N1 -178.0(5) . . . . ? N7 Co1 C2 N1 1.5(12) . . . . ? Cl2 Co1 C2 N1 -88.7(5) . . . . ? Cl1 Co1 C2 N1 90.9(5) . . . . ? C9 Co1 C2 N2 -179.6(4) . . . . ? N3 Co1 C2 N2 1.4(4) . . . . ? N7 Co1 C2 N2 -179.1(6) . . . . ? Cl2 Co1 C2 N2 90.6(4) . . . . ? Cl1 Co1 C2 N2 -89.7(4) . . . . ? C2 N2 C3 C4 -0.3(7) . . . . ? C5 N2 C3 C4 -177.5(6) . . . . ? N2 C3 C4 N1 0.4(7) . . . . ? C2 N1 C4 C3 -0.5(7) . . . . ? C1 N1 C4 C3 178.3(5) . . . . ? C6 N4 C5 N3 0.0(9) . . . . ? C6 N4 C5 N2 178.1(5) . . . . ? C8 N3 C5 N4 -0.1(8) . . . . ? Co1 N3 C5 N4 178.4(5) . . . . ? C8 N3 C5 N2 -178.4(4) . . . . ? Co1 N3 C5 N2 0.1(5) . . . . ? C2 N2 C5 N4 -177.5(5) . . . . ? C3 N2 C5 N4 -0.4(9) . . . . ? C2 N2 C5 N3 1.0(6) . . . . ? C3 N2 C5 N3 178.1(5) . . . . ? C5 N4 C6 C7 -0.1(9) . . . . ? N4 C6 C7 C8 0.4(10) . . . . ? C5 N3 C8 C7 0.4(8) . . . . ? Co1 N3 C8 C7 -177.7(4) . . . . ? C6 C7 C8 N3 -0.6(9) . . . . ? C10 N6 C9 N5 0.1(6) . . . . ? C12 N6 C9 N5 -179.4(4) . . . . ? C10 N6 C9 Co1 178.5(4) . . . . ? C12 N6 C9 Co1 -1.0(6) . . . . ? C11 N5 C9 N6 0.2(6) . . . . ? C1 N5 C9 N6 -179.7(5) . . . . ? C11 N5 C9 Co1 -177.9(4) . . . . ? C1 N5 C9 Co1 2.2(8) . . . . ? C2 Co1 C9 N6 179.5(4) . . . . ? N3 Co1 C9 N6 -176.0(7) . . . . ? N7 Co1 C9 N6 -0.3(4) . . . . ? Cl2 Co1 C9 N6 -91.0(4) . . . . ? Cl1 Co1 C9 N6 89.8(4) . . . . ? C2 Co1 C9 N5 -2.5(5) . . . . ? N3 Co1 C9 N5 1.9(12) . . . . ? N7 Co1 C9 N5 177.6(5) . . . . ? Cl2 Co1 C9 N5 87.0(5) . . . . ? Cl1 Co1 C9 N5 -92.2(5) . . . . ? C9 N6 C10 C11 -0.3(7) . . . . ? C12 N6 C10 C11 179.1(6) . . . . ? N6 C10 C11 N5 0.4(7) . . . . ? C9 N5 C11 C10 -0.4(7) . . . . ? C1 N5 C11 C10 179.5(5) . . . . ? C13 N8 C12 N7 1.0(9) . . . . ? C13 N8 C12 N6 -179.1(5) . . . . ? C15 N7 C12 N8 -1.0(9) . . . . ? Co1 N7 C12 N8 177.4(5) . . . . ? C15 N7 C12 N6 179.1(5) . . . . ? Co1 N7 C12 N6 -2.5(6) . . . . ? C9 N6 C12 N8 -177.6(5) . . . . ? C10 N6 C12 N8 3.1(10) . . . . ? C9 N6 C12 N7 2.4(7) . . . . ? C10 N6 C12 N7 -177.0(6) . . . . ? C12 N8 C13 C14 -0.1(10) . . . . ? N8 C13 C14 C15 -0.6(11) . . . . ? C12 N7 C15 C14 0.1(8) . . . . ? Co1 N7 C15 C14 -177.9(4) . . . . ? C13 C14 C15 N7 0.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.794 _refine_diff_density_min -0.486 _refine_diff_density_rms 0.091 #===End