#------------------------------------------------------------------------------ #$Date: 2019-10-07 12:55:59 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219132 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234427.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7234427 loop_ _publ_author_name 'Xuan Zhang' 'Haomiao Xie' 'Maria Ballesteros-Rivas' 'Zhao-Xi Wang' 'Kim R. Dunbar' _publ_section_title ; Structural distortions of the spin-crossover material [Co(pyterpy)2](TCNQ)2 mediated by supramolecular interactions ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 9292 _journal_page_last 9298 _journal_paper_doi 10.1039/C5TC01851J _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C40 H28 Co N8, 4(F2.64 P0.18), 4(F0.36 P0.32)' _chemical_formula_sum 'C40 H28 Co F12 N8 P2' _chemical_formula_weight 969.57 _chemical_name_common Co(pyterpy)2(PF6)2 _chemical_name_systematic ; Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) hexafluorophosphate ; _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.730(4) _cell_length_b 8.730(4) _cell_length_c 57.00(2) _cell_measurement_reflns_used 3761 _cell_measurement_temperature 180.15 _cell_measurement_theta_max 21.69 _cell_measurement_theta_min 2.36 _cell_volume 4344(3) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 180.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0771 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 71 _diffrn_reflns_limit_l_min -72 _diffrn_reflns_number 23554 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.732 _diffrn_reflns_theta_min 1.429 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0752 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.8605. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.482 _exptl_crystal_description block _exptl_crystal_F_000 1956 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.582 _refine_diff_density_min -0.914 _refine_diff_density_rms 0.204 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.858 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 2314 _refine_ls_number_restraints 81 _refine_ls_restrained_S_all 1.854 _refine_ls_R_factor_all 0.1663 _refine_ls_R_factor_gt 0.1442 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4238 _refine_ls_wR_factor_ref 0.4372 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1862 _reflns_number_total 2314 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-9292.cif _cod_data_source_block 3-180K _cod_original_cell_volume 4344(4) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7234427 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.973 _shelx_estimated_absorpt_t_min 0.926 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6 with sigma of 0.02 F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 with sigma of 0.02 F2-F3 \\sim F2-F4 \\sim F2-F5 \\sim F2-F6 with sigma of 0.02 F6-F1 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4 with sigma of 0.02 F5-F1 \\sim F5-F2 \\sim F5-F3 \\sim F5-F4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(F1) = Uanis(F3) = Uanis(F4) = Uanis(F5) = Uanis(F6) Uanis(P1) = Uanis(P1A) Uiso(F2) = Uiso(F2A) 4. Others Sof(P1A)=0.5*(1-FVAR(2)) Sof(P1)=0.5*FVAR(2) Sof(F2A)=0.5*(1-FVAR(3)) Sof(F2)=0.5*FVAR(3) Fixed Sof: F4(0.5) F6(0.5) F5(0.5) F3(0.5) F1(0.5) 5.a Aromatic/amide H refined with riding coordinates: C8(H8), C5(H5), C2(H2), C6(H6), C7(H7), C10(H10), C11(H11) ; _shelx_res_file ; TITL I-4_a.res in I4(1)/a REM Old TITL I-4 in I-4 REM SHELXT solution in I4(1)/a REM R1 0.229, Rweak 0.042, Alpha 0.070, Orientation as input REM Formula found by SHELXT: C62 N6 Co CELL 0.71073 8.7302 8.7302 56.9972 90 90 90 ZERR 4 0.0038 0.0038 0.0246 0 0 0 LATT 2 SYMM 0.5-X,-Y,0.5+Z SYMM 0.75-Y,0.25+X,0.25+Z SYMM 0.75+Y,0.75-X,0.75+Z SFAC C H Co F N P UNIT 160 112 4 48 32 8 SADI P1 F1 P1 F2 P1 F3 P1 F4 P1 F5 P1 F6 SADI F1 F3 F1 F4 F1 F5 F1 F6 SADI F2 F3 F2 F4 F2 F5 F2 F6 SADI F6 F1 F6 F2 F6 F3 F6 F4 SADI F5 F1 F5 F2 F5 F3 F5 F4 EADP F1 F3 F4 F5 F6 EADP P1 P1A EADP F2 F2A L.S. 10 PLAN 20 SIZE 0.05 0.1 0.14 TEMP -93 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.29410 0.36568 0.27415 CO1 3 0.500000 0.250000 0.375000 10.25000 0.03377 0.03377 = 0.02596 0.00000 0.00000 0.00000 N1 5 0.500000 0.250000 0.408641 10.50000 0.04234 0.03461 = 0.02320 0.00000 0.00000 -0.00255 N2 5 0.586294 0.468743 0.381827 11.00000 0.03417 0.03736 = 0.03182 -0.00143 0.00039 0.00538 C1 1 0.552663 0.372894 0.420716 11.00000 0.04121 0.03252 = 0.04667 0.00348 0.00063 -0.00201 C4 1 0.604280 0.498397 0.405167 11.00000 0.04876 0.03493 = 0.03517 0.00023 0.00211 0.00016 C8 1 0.632198 0.576404 0.366693 11.00000 0.03799 0.04332 = 0.04115 0.00135 0.00616 0.01028 AFIX 43 H8 2 0.619909 0.557151 0.350397 11.00000 -1.20000 AFIX 0 C5 1 0.669376 0.631106 0.413312 11.00000 0.06750 0.03999 = 0.03912 -0.00270 -0.00083 -0.00553 AFIX 43 H5 2 0.682773 0.647257 0.429666 11.00000 -1.20000 AFIX 0 C2 1 0.550990 0.374927 0.444495 11.00000 0.06254 0.02743 = 0.03389 -0.00436 -0.00191 0.00061 AFIX 43 H2 2 0.585392 0.463563 0.452602 11.00000 -1.20000 AFIX 0 C6 1 0.715298 0.741292 0.397269 11.00000 0.07844 0.03631 = 0.05960 -0.00523 0.02302 -0.01399 AFIX 43 H6 2 0.759358 0.834930 0.402422 11.00000 -1.20000 AFIX 0 C3 1 0.500000 0.250000 0.457066 10.50000 0.05875 0.05187 = 0.03183 0.00000 0.00000 0.00585 C7 1 0.695426 0.711766 0.373338 11.00000 0.04952 0.03949 = 0.05752 0.01071 0.00393 0.00062 AFIX 43 H7 2 0.725636 0.785133 0.361932 11.00000 -1.20000 AFIX 0 C9 1 0.500000 0.250000 0.483025 10.50000 0.08792 0.05929 = 0.02881 0.00000 0.00000 0.00321 N3 5 0.500000 0.250000 0.532741 10.50000 0.15800 0.09077 = 0.03107 0.00000 0.00000 0.03389 C10 1 0.614643 0.320913 0.495841 11.00000 0.11474 0.07214 = 0.02567 -0.00432 -0.01162 0.00581 AFIX 43 H10 2 0.697307 0.369841 0.488010 11.00000 -1.20000 AFIX 0 C11 1 0.608222 0.320187 0.520262 11.00000 0.18340 0.09106 = 0.02832 -0.00247 -0.02131 -0.00934 AFIX 43 H11 2 0.686214 0.373281 0.528566 11.00000 -1.20000 AFIX 0 PART -1 P1 6 0.742250 0.727554 0.300932 20.50000 0.13925 0.06121 = 0.03952 0.00407 0.00305 -0.00015 F4 4 0.629639 0.799115 0.318921 10.50000 0.28147 0.23025 = 0.12202 0.06495 0.02451 0.08710 F6 4 0.718313 0.571000 0.311099 10.50000 0.28147 0.23025 = 0.12202 0.06495 0.02451 0.08710 F5 4 0.767854 0.888213 0.290803 10.50000 0.28147 0.23025 = 0.12202 0.06495 0.02451 0.08710 F2 4 0.610889 0.703480 0.283770 30.50000 0.13323 F3 4 0.855689 0.664820 0.283002 10.50000 0.28147 0.23025 = 0.12202 0.06495 0.02451 0.08710 F1 4 0.873604 0.754198 0.318230 10.50000 0.28147 0.23025 = 0.12202 0.06495 0.02451 0.08710 PART 0 PART -2 P1A 6 0.604100 0.729154 0.301080 -20.50000 0.13925 0.06121 = 0.03952 0.00407 0.00305 -0.00015 F2A 4 0.525980 0.660742 0.287166 -30.50000 0.13323 HKLF 4 REM I-4_a.res in I4(1)/a REM R1 = 0.1442 for 1862 Fo > 4sig(Fo) and 0.1663 for all 2314 data REM 155 parameters refined using 81 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.582, deepest hole -0.914, 1-sigma level 0.204 Q1 1 0.5991 0.8361 0.3224 11.00000 0.05 1.58 Q2 1 0.7732 0.6133 0.3129 11.00000 0.05 1.41 Q3 1 0.6467 0.6323 0.2790 11.00000 0.05 1.27 Q4 1 0.5675 0.6036 0.3022 11.00000 0.05 1.00 Q5 1 0.5000 0.7500 0.3032 10.50000 0.05 0.85 Q6 1 0.7345 0.8282 0.2883 11.00000 0.05 0.79 Q7 1 0.8928 0.7814 0.2734 11.00000 0.05 0.76 Q8 1 0.6806 0.7075 0.2545 11.00000 0.05 0.62 Q9 1 0.4516 0.6725 0.2841 11.00000 0.05 0.53 Q10 1 0.7180 0.6478 0.2971 11.00000 0.05 0.52 Q11 1 0.4604 0.5501 0.2889 11.00000 0.05 0.48 Q12 1 0.5876 0.7887 0.2750 11.00000 0.05 0.48 Q13 1 1.0000 0.7500 0.2586 10.50000 0.05 0.42 Q14 1 0.6857 0.3814 0.5229 11.00000 0.05 0.41 Q15 1 0.7957 0.3939 0.4934 11.00000 0.05 0.40 Q16 1 0.9005 0.7697 0.2997 11.00000 0.05 0.39 Q17 1 0.5182 0.4106 0.5047 11.00000 0.05 0.39 Q18 1 1.0000 0.7500 0.3064 10.50000 0.05 0.37 Q19 1 0.9213 0.8051 0.2939 11.00000 0.05 0.37 Q20 1 0.5423 0.4575 0.5013 11.00000 0.05 0.37 ; _shelx_res_checksum 98245 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.5000 0.2500 0.3750 0.0312(7) Uani 1 4 d S T P . . N1 N 0.5000 0.2500 0.40864(13) 0.0334(17) Uani 1 2 d S T P . . N2 N 0.5863(6) 0.4687(6) 0.38183(10) 0.0345(13) Uani 1 1 d . . . . . C1 C 0.5527(8) 0.3729(8) 0.42072(13) 0.0401(16) Uani 1 1 d . . . . . C4 C 0.6043(8) 0.4984(8) 0.40517(12) 0.0396(16) Uani 1 1 d . . . . . C8 C 0.6322(8) 0.5764(8) 0.36669(13) 0.0408(16) Uani 1 1 d . . . . . H8 H 0.6199 0.5572 0.3504 0.049 Uiso 1 1 calc R . . . . C5 C 0.6694(10) 0.6311(9) 0.41331(13) 0.0489(19) Uani 1 1 d . . . . . H5 H 0.6828 0.6473 0.4297 0.059 Uiso 1 1 calc R . . . . C2 C 0.5510(9) 0.3749(7) 0.44449(12) 0.0413(17) Uani 1 1 d . . . . . H2 H 0.5854 0.4636 0.4526 0.050 Uiso 1 1 calc R . . . . C6 C 0.7153(11) 0.7413(9) 0.39727(16) 0.058(2) Uani 1 1 d . . . . . H6 H 0.7594 0.8349 0.4024 0.070 Uiso 1 1 calc R . . . . C3 C 0.5000 0.2500 0.45707(19) 0.047(3) Uani 1 2 d S T P . . C7 C 0.6954(10) 0.7118(9) 0.37334(14) 0.0488(19) Uani 1 1 d . . . . . H7 H 0.7256 0.7851 0.3619 0.059 Uiso 1 1 calc R . . . . C9 C 0.5000 0.2500 0.4830(2) 0.059(3) Uani 1 2 d S T P . . N3 N 0.5000 0.2500 0.5327(2) 0.093(5) Uani 1 2 d S T P . . C10 C 0.6146(14) 0.3209(11) 0.49584(14) 0.071(3) Uani 1 1 d . . . . . H10 H 0.6973 0.3698 0.4880 0.085 Uiso 1 1 calc R . . . . C11 C 0.6082(19) 0.3202(15) 0.52026(17) 0.101(5) Uani 1 1 d . . . . . H11 H 0.6862 0.3733 0.5286 0.121 Uiso 1 1 calc R . . . . P1 P 0.7422(17) 0.7276(14) 0.30093(19) 0.080(3) Uani 0.183(5) 1 d D . . A -1 F4 F 0.630(3) 0.799(2) 0.3189(3) 0.211(6) Uani 0.5 1 d D . . A -1 F6 F 0.718(3) 0.571(2) 0.3111(3) 0.211(6) Uani 0.5 1 d D . . A -1 F5 F 0.768(3) 0.888(2) 0.2908(3) 0.211(6) Uani 0.5 1 d D . . A -1 F2 F 0.611(3) 0.703(3) 0.2838(4) 0.133(9) Uiso 0.137(19) 1 d D . . A -1 F3 F 0.856(3) 0.665(2) 0.2830(3) 0.211(6) Uani 0.5 1 d D . . A -1 F1 F 0.874(2) 0.754(2) 0.3182(3) 0.211(6) Uani 0.5 1 d D . . A -1 P1A P 0.6041(16) 0.7292(10) 0.30108(14) 0.080(3) Uani 0.317(5) 1 d . . . A -2 F2A F 0.526(4) 0.661(3) 0.2872(5) 0.133(9) Uiso 0.363(19) 1 d . . . A -2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0338(8) 0.0338(8) 0.0260(10) 0.000 0.000 0.000 N1 0.042(4) 0.035(4) 0.023(4) 0.000 0.000 -0.003(3) N2 0.034(3) 0.037(3) 0.032(3) -0.001(2) 0.000(2) 0.005(2) C1 0.041(4) 0.033(4) 0.047(4) 0.003(3) 0.001(3) -0.002(3) C4 0.049(4) 0.035(4) 0.035(4) 0.000(3) 0.002(3) 0.000(3) C8 0.038(4) 0.043(4) 0.041(4) 0.001(3) 0.006(3) 0.010(3) C5 0.068(5) 0.040(4) 0.039(4) -0.003(3) -0.001(3) -0.006(3) C2 0.063(5) 0.027(3) 0.034(3) -0.004(3) -0.002(3) 0.001(3) C6 0.078(6) 0.036(4) 0.060(5) -0.005(3) 0.023(4) -0.014(4) C3 0.059(7) 0.052(6) 0.032(5) 0.000 0.000 0.006(5) C7 0.050(4) 0.039(4) 0.058(5) 0.011(3) 0.004(4) 0.001(3) C9 0.088(9) 0.059(7) 0.029(6) 0.000 0.000 0.003(6) N3 0.158(14) 0.091(9) 0.031(6) 0.000 0.000 0.034(9) C10 0.115(8) 0.072(6) 0.026(4) -0.004(4) -0.012(4) 0.006(6) C11 0.183(14) 0.091(8) 0.028(5) -0.002(5) -0.021(6) -0.009(9) P1 0.139(8) 0.061(4) 0.040(3) 0.004(3) 0.003(5) 0.000(5) F4 0.281(15) 0.230(12) 0.122(7) 0.065(8) 0.025(8) 0.087(11) F6 0.281(15) 0.230(12) 0.122(7) 0.065(8) 0.025(8) 0.087(11) F5 0.281(15) 0.230(12) 0.122(7) 0.065(8) 0.025(8) 0.087(11) F3 0.281(15) 0.230(12) 0.122(7) 0.065(8) 0.025(8) 0.087(11) F1 0.281(15) 0.230(12) 0.122(7) 0.065(8) 0.025(8) 0.087(11) P1A 0.139(8) 0.061(4) 0.040(3) 0.004(3) 0.003(5) 0.000(5) 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' Co Co 0.3494 0.9721 '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' N N 0.0061 0.0033 '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' 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 N1 Co1 N1 180.0 11_666 . N1 Co1 N2 79.27(15) . 6_554 N1 Co1 N2 100.73(15) . 11_666 N1 Co1 N2 79.27(15) 11_666 11_666 N1 Co1 N2 100.73(15) 11_666 . N1 Co1 N2 79.27(15) . . N1 Co1 N2 79.27(15) 11_666 16_656 N1 Co1 N2 100.73(15) . 16_656 N1 Co1 N2 100.73(15) 11_666 6_554 N2 Co1 N2 158.5(3) 16_656 11_666 N2 Co1 N2 91.99(6) 6_554 16_656 N2 Co1 N2 91.99(6) 16_656 . N2 Co1 N2 158.5(3) 6_554 . N2 Co1 N2 91.99(6) 6_554 11_666 N2 Co1 N2 91.99(6) 11_666 . C1 N1 Co1 120.5(4) 6_554 . C1 N1 Co1 120.5(4) . . C1 N1 C1 118.9(8) . 6_554 C4 N2 Co1 113.4(4) . . C8 N2 Co1 129.1(5) . . C8 N2 C4 117.5(6) . . N1 C1 C4 112.7(6) . . C2 C1 N1 121.0(6) . . C2 C1 C4 126.3(6) . . N2 C4 C1 114.1(6) . . N2 C4 C5 122.6(6) . . C5 C4 C1 123.3(7) . . N2 C8 H8 118.2 . . N2 C8 C7 123.6(7) . . C7 C8 H8 118.2 . . C4 C5 H5 120.6 . . C4 C5 C6 118.9(7) . . C6 C5 H5 120.6 . . C1 C2 H2 119.6 . . C1 C2 C3 120.8(7) . . C3 C2 H2 119.6 . . C5 C6 H6 120.7 . . C5 C6 C7 118.6(7) . . C7 C6 H6 120.7 . . C2 C3 C2 117.4(9) . 6_554 C2 C3 C9 121.3(5) 6_554 . C2 C3 C9 121.3(5) . . C8 C7 C6 118.9(7) . . C8 C7 H7 120.6 . . C6 C7 H7 120.6 . . C10 C9 C3 121.8(6) 6_554 . C10 C9 C3 121.8(6) . . C10 C9 C10 116.3(12) . 6_554 C11 N3 C11 115.5(14) 6_554 . C9 C10 H10 120.1 . . C9 C10 C11 119.7(11) . . C11 C10 H10 120.1 . . N3 C11 C10 124.3(12) . . N3 C11 H11 117.8 . . C10 C11 H11 117.8 . . F6 P1 F4 91.3(8) . . F6 P1 F5 179.3(10) . . F6 P1 F2 91.0(8) . . F6 P1 F3 91.3(8) . . F6 P1 F1 89.7(8) . . F5 P1 F4 88.4(7) . . F2 P1 F4 90.2(8) . . F2 P1 F5 89.7(8) . . F2 P1 F3 90.5(8) . . F2 P1 F1 179.2(10) . . F3 P1 F4 177.3(10) . . F3 P1 F5 88.9(8) . . F3 P1 F1 90.0(8) . . F1 P1 F4 89.3(8) . . F1 P1 F5 89.7(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 N1 1.917(8) 11_666 Co1 N1 1.917(8) . Co1 N2 2.089(6) 16_656 Co1 N2 2.089(6) . Co1 N2 2.089(6) 11_666 Co1 N2 2.089(6) 6_554 N1 C1 1.355(8) . N1 C1 1.355(8) 6_554 N2 C4 1.364(9) . N2 C8 1.337(9) . C1 C4 1.480(9) . C1 C2 1.356(10) . C4 C5 1.371(10) . C8 H8 0.9500 . C8 C7 1.358(11) . C5 H5 0.9500 . C5 C6 1.386(11) . C2 H2 0.9500 . C2 C3 1.379(9) . C6 H6 0.9500 . C6 C7 1.399(11) . C3 C2 1.379(9) 6_554 C3 C9 1.480(15) . C7 H7 0.9500 . C9 C10 1.385(12) 6_554 C9 C10 1.385(12) . N3 C11 1.332(16) 6_554 N3 C11 1.332(16) . C10 H10 0.9500 . C10 C11 1.393(12) . C11 H11 0.9500 . P1 F4 1.552(16) . P1 F6 1.499(16) . P1 F5 1.533(16) . P1 F2 1.522(17) . P1 F3 1.525(16) . P1 F1 1.530(17) . P1A F2A 1.20(3) .