#------------------------------------------------------------------------------ #$Date: 2019-10-07 12:55:59 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219132 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234428.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_7234428 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(F2.58 P0.5), 1.69(F1)' _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 8.888(12) _cell_length_b 8.888(12) _cell_length_c 57.91(8) _cell_measurement_reflns_used 3086 _cell_measurement_temperature 300.15 _cell_measurement_theta_max 19.39 _cell_measurement_theta_min 2.32 _cell_volume 4575(11) _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 300.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.1007 _diffrn_reflns_av_unetI/netI 0.0551 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 70 _diffrn_reflns_limit_l_min -70 _diffrn_reflns_number 22459 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.676 _diffrn_reflns_theta_min 1.407 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.532 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6344 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0962 before and 0.0835 after correction. The Ratio of minimum to maximum transmission is 0.8512. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.408 _exptl_crystal_description block _exptl_crystal_F_000 1956 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.494 _refine_diff_density_min -0.823 _refine_diff_density_rms 0.161 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.928 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 2177 _refine_ls_number_restraints 81 _refine_ls_restrained_S_all 1.902 _refine_ls_R_factor_all 0.1894 _refine_ls_R_factor_gt 0.1643 _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 0.4576 _refine_ls_wR_factor_ref 0.4708 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1646 _reflns_number_total 2177 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-9292.cif _cod_data_source_block 4-300K _cod_original_cell_volume 4575(13) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7234428 _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 0.969 _shelx_estimated_absorpt_t_min 0.939 _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 Uiso(F2) = Uiso(F3) = Uiso(F5) = Uiso(F6) = Uiso(F1) Uiso(F4) = Uiso(F4A) 4. Others Sof(F4A)=0.5*(1-FVAR(2)) Sof(F4)=0.5*FVAR(2) Fixed Sof: P1(0.5) F6(0.5) F2(0.5) F1(0.5) F3(0.5) F5(0.5) 5.a Aromatic/amide H refined with riding coordinates: C8(H8), C5(H5), C2(H2), C7(H7), C6(H6), C10(H10), C11(H11) ; _shelx_res_file ; TITL sad_a.res in I4(1)/a REM Old TITL sad in I4(1) REM SHELXT solution in I4(1)/a REM R1 0.254, Rweak 0.060, Alpha 0.097, Orientation as input REM Formula found by SHELXT: C46 N8 F6 Co CELL 0.71073 8.8884 8.8884 57.9065 90 90 90 ZERR 4 0.0115 0.0115 0.0751 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 F2 F3 F5 F6 F1 EADP F4 F4A L.S. 10 PLAN 20 SIZE 0.06 0.11 0.12 TEMP 27 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.29922 0.15347 CO1 3 0.500000 0.250000 0.375000 10.25000 0.04667 0.04667 = 0.04194 0.00000 0.00000 0.00000 N1 5 0.500000 0.250000 0.408859 10.50000 0.06111 0.03565 = 0.05101 0.00000 0.00000 0.00096 N2 5 0.590580 0.467093 0.382490 11.00000 0.04360 0.05170 = 0.04809 0.00293 0.00406 0.00219 C1 1 0.553935 0.369848 0.420470 11.00000 0.06057 0.04480 = 0.05727 0.00332 -0.00121 -0.00503 C4 1 0.604846 0.494177 0.405221 11.00000 0.05592 0.04915 = 0.06329 0.00380 0.00002 -0.00943 C8 1 0.632164 0.572997 0.367730 11.00000 0.05962 0.05850 = 0.05962 0.01214 0.00854 -0.00056 AFIX 43 H8 2 0.617243 0.556796 0.352029 11.00000 -1.20000 AFIX 0 C5 1 0.665482 0.627635 0.413220 11.00000 0.10761 0.04167 = 0.07723 -0.00503 -0.00508 -0.01010 AFIX 43 H5 2 0.671941 0.644854 0.429030 11.00000 -1.20000 AFIX 0 C2 1 0.555521 0.376710 0.444199 11.00000 0.06039 0.06547 = 0.05955 -0.01347 -0.00417 -0.01028 AFIX 43 H2 2 0.591769 0.461584 0.451766 11.00000 -1.20000 AFIX 0 C7 1 0.696734 0.706346 0.374757 11.00000 0.07079 0.05911 = 0.09995 0.02864 0.00282 0.00087 AFIX 43 H7 2 0.727198 0.777054 0.363882 11.00000 -1.20000 AFIX 0 C3 1 0.500000 0.250000 0.457065 10.50000 0.07718 0.04992 = 0.05235 0.00000 0.00000 -0.00351 C9 1 0.500000 0.250000 0.482072 10.50000 0.08497 0.10134 = 0.05150 0.00000 0.00000 0.00084 C6 1 0.716045 0.734554 0.398115 11.00000 0.09178 0.05751 = 0.09733 -0.00478 0.01382 -0.01179 AFIX 43 H6 2 0.761501 0.822539 0.403298 11.00000 -1.20000 AFIX 0 C10 1 0.613238 0.316056 0.494255 11.00000 0.20920 0.14683 = 0.04888 -0.00533 -0.01633 -0.04106 AFIX 43 H10 2 0.690298 0.365556 0.486490 11.00000 -1.20000 AFIX 0 N3 5 0.500000 0.250000 0.532286 10.50000 0.22548 0.13702 = 0.04310 0.00000 0.00000 0.03467 C11 1 0.614203 0.309382 0.519911 11.00000 0.36829 0.13967 = 0.06683 -0.03566 -0.08404 0.10146 AFIX 43 H11 2 0.697003 0.347748 0.527768 11.00000 -1.20000 AFIX 0 PART -1 P1 6 0.698893 0.711135 0.300739 10.50000 0.19914 F6 4 0.738029 0.557145 0.310914 10.50000 0.25394 F2 4 0.862083 0.728961 0.292337 10.50000 0.25394 F1 4 0.536003 0.693300 0.308345 10.50000 0.25394 F3 4 0.659343 0.637545 0.277405 10.50000 0.25394 F4 4 0.739177 0.786896 0.323567 20.50000 0.13895 F5 4 0.659846 0.866129 0.290233 10.50000 0.25394 PART 0 PART -2 F4A 4 0.605002 0.827504 0.323530 -20.50000 0.13895 HKLF 4 REM sad_a.res in I4(1)/a REM R1 = 0.1643 for 1646 Fo > 4sig(Fo) and 0.1894 for all 2177 data REM 141 parameters refined using 81 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.494, deepest hole -0.823, 1-sigma level 0.161 Q1 1 0.5000 0.7500 0.3023 10.50000 0.05 1.49 Q2 1 0.5377 0.7336 0.3019 11.00000 0.05 1.48 Q3 1 0.5410 0.6496 0.2884 11.00000 0.05 0.89 Q4 1 0.7977 0.6633 0.2789 11.00000 0.05 0.80 Q5 1 0.6184 0.5775 0.3074 11.00000 0.05 0.68 Q6 1 0.8525 0.7569 0.3229 11.00000 0.05 0.67 Q7 1 0.7320 0.5901 0.3143 11.00000 0.05 0.61 Q8 1 0.8956 0.7693 0.2715 11.00000 0.05 0.47 Q9 1 0.5334 0.8720 0.3204 11.00000 0.05 0.46 Q10 1 0.6244 0.7066 0.2529 11.00000 0.05 0.45 Q11 1 0.5735 0.3320 0.5164 11.00000 0.05 0.44 Q12 1 0.7689 0.8551 0.2895 11.00000 0.05 0.40 Q13 1 0.5637 0.7395 0.3296 11.00000 0.05 0.38 Q14 1 0.7676 0.7262 0.3014 11.00000 0.05 0.37 Q15 1 0.7631 0.7489 0.2637 11.00000 0.05 0.36 Q16 1 0.6740 0.7707 0.3246 11.00000 0.05 0.36 Q17 1 0.6024 0.3165 0.4996 11.00000 0.05 0.34 Q18 1 0.9640 0.8858 0.2767 11.00000 0.05 0.34 Q19 1 0.5649 0.2228 0.5521 11.00000 0.05 0.32 Q20 1 0.5123 0.4600 0.3787 11.00000 0.05 0.32 ; _shelx_res_checksum 21673 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 0.0451(9) Uani 1 4 d S T P . . N1 N 0.5000 0.2500 0.40886(17) 0.049(2) Uani 1 2 d S T P . . N2 N 0.5906(7) 0.4671(7) 0.38249(12) 0.0478(16) Uani 1 1 d . . . . . C1 C 0.5539(10) 0.3698(9) 0.42047(15) 0.054(2) Uani 1 1 d . . . . . C4 C 0.6048(9) 0.4942(9) 0.40522(16) 0.056(2) Uani 1 1 d . . . . . C8 C 0.6322(10) 0.5730(10) 0.36773(17) 0.059(2) Uani 1 1 d . . . . . H8 H 0.6172 0.5568 0.3520 0.071 Uiso 1 1 calc R . . . . C5 C 0.6655(14) 0.6276(10) 0.4132(2) 0.076(3) Uani 1 1 d . . . . . H5 H 0.6719 0.6449 0.4290 0.091 Uiso 1 1 calc R . . . . C2 C 0.5555(10) 0.3767(10) 0.44420(16) 0.062(2) Uani 1 1 d . . . . . H2 H 0.5918 0.4616 0.4518 0.074 Uiso 1 1 calc R . . . . C7 C 0.6967(12) 0.7063(12) 0.3748(2) 0.077(3) Uani 1 1 d . . . . . H7 H 0.7272 0.7771 0.3639 0.092 Uiso 1 1 calc R . . . . C3 C 0.5000 0.2500 0.4571(2) 0.060(3) Uani 1 2 d S T P . . C9 C 0.5000 0.2500 0.4821(3) 0.079(4) Uani 1 2 d S T P . . C6 C 0.7160(14) 0.7346(12) 0.3981(2) 0.082(3) Uani 1 1 d . . . . . H6 H 0.7615 0.8225 0.4033 0.099 Uiso 1 1 calc R . . . . C10 C 0.613(2) 0.316(2) 0.4943(2) 0.135(7) Uani 1 1 d . . . . . H10 H 0.6903 0.3656 0.4865 0.162 Uiso 1 1 calc R . . . . N3 N 0.5000 0.2500 0.5323(3) 0.135(9) Uani 1 2 d S T P . . C11 C 0.614(4) 0.309(2) 0.5199(3) 0.192(13) Uani 1 1 d . . . . . H11 H 0.6970 0.3477 0.5278 0.230 Uiso 1 1 calc R . . . . P1 P 0.6989(17) 0.7111(17) 0.3007(2) 0.199(6) Uiso 0.5 1 d D . . A -1 F6 F 0.738(3) 0.557(3) 0.3109(5) 0.254(7) Uiso 0.5 1 d D . . A -1 F2 F 0.862(3) 0.729(3) 0.2923(5) 0.254(7) Uiso 0.5 1 d D . . A -1 F1 F 0.536(3) 0.693(3) 0.3083(4) 0.254(7) Uiso 0.5 1 d D . . A -1 F3 F 0.659(3) 0.638(3) 0.2774(4) 0.254(7) Uiso 0.5 1 d D . . A -1 F4 F 0.739(3) 0.787(4) 0.3236(5) 0.139(8) Uiso 0.077(16) 1 d D . . A -1 F5 F 0.660(3) 0.866(3) 0.2902(5) 0.254(7) Uiso 0.5 1 d D . . A -1 F4A F 0.605(3) 0.828(3) 0.3235(4) 0.139(8) Uiso 0.423(16) 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 0.0467(10) 0.0467(10) 0.0419(13) 0.000 0.000 0.000 N1 0.061(6) 0.036(5) 0.051(5) 0.000 0.000 0.001(4) N2 0.044(4) 0.052(4) 0.048(4) 0.003(3) 0.004(3) 0.002(3) C1 0.061(5) 0.045(5) 0.057(5) 0.003(4) -0.001(4) -0.005(4) C4 0.056(5) 0.049(5) 0.063(6) 0.004(4) 0.000(4) -0.009(4) C8 0.060(5) 0.059(5) 0.060(5) 0.012(4) 0.009(4) -0.001(4) C5 0.108(8) 0.042(5) 0.077(7) -0.005(4) -0.005(6) -0.010(5) C2 0.060(5) 0.065(5) 0.060(5) -0.013(4) -0.004(4) -0.010(4) C7 0.071(6) 0.059(6) 0.100(9) 0.029(6) 0.003(6) 0.001(5) C3 0.077(8) 0.050(7) 0.052(7) 0.000 0.000 -0.004(6) C9 0.085(10) 0.101(12) 0.052(8) 0.000 0.000 0.001(9) C6 0.092(8) 0.058(6) 0.097(9) -0.005(6) 0.014(6) -0.012(5) C10 0.209(19) 0.147(14) 0.049(7) -0.005(8) -0.016(9) -0.041(13) N3 0.23(3) 0.137(17) 0.043(9) 0.000 0.000 0.035(15) C11 0.37(4) 0.140(16) 0.067(9) -0.036(10) -0.084(15) 0.10(2) 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 78.28(18) . 6_554 N1 Co1 N2 101.72(18) . 11_666 N1 Co1 N2 78.28(18) 11_666 11_666 N1 Co1 N2 101.72(18) 11_666 . N1 Co1 N2 78.28(18) . . N1 Co1 N2 78.28(18) 11_666 16_656 N1 Co1 N2 101.72(18) . 16_656 N1 Co1 N2 101.72(18) 11_666 6_554 N2 Co1 N2 156.6(4) 16_656 11_666 N2 Co1 N2 92.37(7) 6_554 16_656 N2 Co1 N2 92.37(7) 16_656 . N2 Co1 N2 156.6(4) 6_554 . N2 Co1 N2 92.37(7) 6_554 11_666 N2 Co1 N2 92.36(7) 11_666 . C1 N1 Co1 119.9(5) 6_554 . C1 N1 Co1 119.9(5) . . C1 N1 C1 120.2(10) . 6_554 C4 N2 Co1 113.3(5) . . C8 N2 Co1 128.1(6) . . C8 N2 C4 118.6(8) . . N1 C1 C4 113.6(8) . . N1 C1 C2 122.5(8) . . C2 C1 C4 123.9(8) . . N2 C4 C1 114.9(7) . . N2 C4 C5 121.2(8) . . C5 C4 C1 123.9(9) . . N2 C8 H8 118.8 . . N2 C8 C7 122.5(10) . . C7 C8 H8 118.8 . . C4 C5 H5 119.7 . . C6 C5 C4 120.7(11) . . C6 C5 H5 119.7 . . C1 C2 H2 120.7 . . C1 C2 C3 118.6(8) . . C3 C2 H2 120.7 . . C8 C7 H7 120.2 . . C8 C7 C6 119.7(9) . . C6 C7 H7 120.2 . . C2 C3 C2 117.6(11) . 6_554 C2 C3 C9 121.2(6) 6_554 . C2 C3 C9 121.2(6) . . C10 C9 C3 121.2(9) 6_554 . C10 C9 C3 121.2(9) . . C10 C9 C10 117.6(17) . 6_554 C5 C6 C7 117.2(10) . . C5 C6 H6 121.4 . . C7 C6 H6 121.4 . . C9 C10 H10 119.8 . . C9 C10 C11 120.3(19) . . C11 C10 H10 119.8 . . C11 N3 C11 116(2) 6_554 . C10 C11 H11 118.6 . . N3 C11 C10 123(2) . . N3 C11 H11 118.6 . . F6 P1 F2 90.0(8) . . F6 P1 F3 90.6(8) . . F6 P1 F5 179.5(10) . . F2 P1 F3 88.9(8) . . F2 P1 F5 89.7(8) . . F1 P1 F6 90.7(8) . . F1 P1 F2 178.4(10) . . F1 P1 F3 89.6(8) . . F1 P1 F4 91.1(8) . . F1 P1 F5 89.6(8) . . F3 P1 F5 89.0(8) . . F4 P1 F6 90.4(8) . . F4 P1 F2 90.4(8) . . F4 P1 F3 178.8(11) . . F4 P1 F5 90.0(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 N1 1.961(10) 11_666 Co1 N1 1.961(10) . Co1 N2 2.135(7) 16_656 Co1 N2 2.135(7) . Co1 N2 2.135(7) 11_666 Co1 N2 2.135(7) 6_554 N1 C1 1.348(10) . N1 C1 1.348(10) 6_554 N2 C4 1.344(11) . N2 C8 1.324(11) . C1 C4 1.485(11) . C1 C2 1.375(13) . C4 C5 1.383(13) . C8 H8 0.9300 . C8 C7 1.378(16) . C5 H5 0.9300 . C5 C6 1.368(15) . C2 H2 0.9300 . C2 C3 1.438(12) . C7 H7 0.9300 . C7 C6 1.386(15) . C3 C2 1.438(12) 6_554 C3 C9 1.448(19) . C9 C10 1.362(17) 6_554 C9 C10 1.362(17) . C6 H6 0.9300 . C10 H10 0.9300 . C10 C11 1.49(2) . N3 C11 1.35(3) 6_554 N3 C11 1.35(3) . C11 H11 0.9300 . P1 F6 1.53(2) . P1 F2 1.54(2) . P1 F1 1.52(2) . P1 F3 1.54(2) . P1 F4 1.53(2) . P1 F5 1.55(2) .