#------------------------------------------------------------------------------ #$Date: 2019-10-07 12:55:59 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219132 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234425.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_7234425 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(F2.47 P0.37), 4(F0.53 P0.13)' _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 8.785(2) _cell_length_b 8.785(2) _cell_length_c 57.646(13) _cell_measurement_temperature 110(2) _cell_volume 4448.9(17) _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 110.15 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.995 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_unetI/netI 0.0261 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 73 _diffrn_reflns_limit_l_min -73 _diffrn_reflns_number 25113 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.169 _diffrn_reflns_theta_min 1.413 _exptl_absorpt_coefficient_mu 0.547 _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.448 _exptl_crystal_description block _exptl_crystal_F_000 1956 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.411 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.196 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.509 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 170 _refine_ls_number_reflns 2467 _refine_ls_number_restraints 81 _refine_ls_restrained_S_all 1.601 _refine_ls_R_factor_all 0.1153 _refine_ls_R_factor_gt 0.0991 _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 0.3183 _refine_ls_wR_factor_ref 0.3402 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2067 _reflns_number_total 2467 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-9292.cif _cod_data_source_block 1-110K _cod_original_cell_volume 4449(2) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7234425 _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 0.927 _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(F2) = Uanis(F3) = Uanis(F4) = Uanis(F6) Uanis(F1) = Uanis(F1A) Uanis(P1) = Uanis(P1A) Uanis(F5) = Uanis(F5A) 4. Others Sof(F1A)=0.5*(1-FVAR(2)) Sof(F1)=0.5*FVAR(2) Sof(P1A)=0.5*(1-FVAR(3)) Sof(P1)=0.5*FVAR(3) Sof(F5A)=0.5*(1-FVAR(4)) Sof(F5)=0.5*FVAR(4) Fixed Sof: F4(0.5) F2(0.5) F3(0.5) F6(0.5) 5.a Aromatic/amide H refined with riding coordinates: C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11) ; _shelx_res_file ; TITL I41a_a.res in I4(1)/a REM Old TITL I41a in I41/a #88 REM SHELXT solution in I4(1)/a REM R1 0.215, Rweak 0.014, Alpha 0.041, Orientation as input REM Formula found by SHELXT: C54 Co N10 CELL 0.71073 8.7848 8.7848 57.6457 90 90 90 ZERR 4 0.002 0.002 0.013 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 F4 F6 EADP F1 F1A EADP P1 P1A EADP F5 F5A L.S. 10 PLAN 20 SIZE 0.05 0.1 0.14 TEMP -163 BOND $H LIST 6 fmap 2 acta OMIT -1 3 12 OMIT 1 1 12 OMIT 2 2 10 OMIT 3 3 8 OMIT -1 2 9 OMIT -3 4 1 OMIT 1 1 2 OMIT 0 2 8 OMIT 1 3 8 OMIT 0 4 16 OMIT -3 4 13 OMIT -2 3 3 REM REM REM WGHT 0.200000 FVAR 0.23640 0.38645 0.73003 0.55200 CO1 3 1.000000 0.750000 0.375000 10.25000 0.01756 0.01756 = 0.02412 0.00000 0.00000 0.00000 N1 5 1.000000 0.750000 0.341634 10.50000 0.01749 0.02086 = 0.02473 0.00000 0.00000 0.00246 N2 5 0.782268 0.662350 0.367978 11.00000 0.02294 0.01962 = 0.02607 0.00126 -0.00084 0.00168 N3 5 1.000000 0.750000 0.219281 10.50000 0.07048 0.07812 = 0.02962 0.00000 0.00000 0.01294 C1 1 0.876797 0.699102 0.329891 11.00000 0.02007 0.02483 = 0.02926 0.00200 -0.00096 -0.00139 C2 1 0.873673 0.696743 0.305838 11.00000 0.02740 0.03727 = 0.02934 0.00187 -0.01031 0.00176 AFIX 43 H2 2 0.786626 0.659336 0.297893 11.00000 -1.20000 AFIX 0 C3 1 1.000000 0.750000 0.293297 10.50000 0.03091 0.03193 = 0.02662 0.00000 0.00000 0.00450 C4 1 0.753000 0.648439 0.345164 11.00000 0.02107 0.02858 = 0.02917 0.00138 -0.00368 0.00084 C5 1 0.617002 0.588057 0.337225 11.00000 0.02201 0.04704 = 0.03378 -0.00046 -0.00413 -0.00521 AFIX 43 H5 2 0.598292 0.579230 0.321049 11.00000 -1.20000 AFIX 0 C6 1 0.509740 0.541190 0.352922 11.00000 0.02227 0.04289 = 0.05335 0.00312 -0.00132 -0.01054 AFIX 43 H6 2 0.416077 0.498925 0.347787 11.00000 -1.20000 AFIX 0 C7 1 0.539975 0.556391 0.376478 11.00000 0.02638 0.03056 = 0.05117 0.00847 0.01166 -0.00018 AFIX 43 H7 2 0.467308 0.524742 0.387689 11.00000 -1.20000 AFIX 0 C8 1 0.677293 0.618217 0.383318 11.00000 0.03121 0.02249 = 0.03009 0.00425 0.00248 0.00506 AFIX 43 H8 2 0.697694 0.629696 0.399407 11.00000 -1.20000 AFIX 0 C9 1 1.000000 0.750000 0.267768 10.50000 0.03353 0.04212 = 0.02914 0.00000 0.00000 0.00948 C10 1 0.930216 0.636779 0.255016 11.00000 0.08224 0.06512 = 0.03477 -0.00206 -0.00427 -0.01522 AFIX 43 H10 2 0.878790 0.555964 0.262665 11.00000 -1.20000 AFIX 0 C11 1 0.935503 0.641550 0.231232 11.00000 0.09188 0.08187 = 0.03866 -0.00384 -0.00641 -0.01263 AFIX 43 H11 2 0.889130 0.560521 0.222915 11.00000 -1.20000 AFIX 0 PART -1 P1 6 0.526455 0.600775 0.448520 30.50000 0.04696 0.07198 = 0.03937 -0.01123 0.00088 -0.00767 F5 4 0.405368 0.485511 0.458150 40.50000 0.05842 0.10507 = 0.06172 0.01876 -0.00210 -0.02362 F4 4 0.420750 0.634401 0.427405 10.50000 0.12536 0.18472 = 0.08235 -0.02224 0.00969 0.00879 F2 4 0.437160 0.729981 0.463087 10.50000 0.12536 0.18472 = 0.08235 -0.02224 0.00969 0.00879 F3 4 0.628555 0.582742 0.470012 10.50000 0.12536 0.18472 = 0.08235 -0.02224 0.00969 0.00879 F6 4 0.640322 0.723201 0.439375 10.50000 0.12536 0.18472 = 0.08235 -0.02224 0.00969 0.00879 F1 4 0.608130 0.474857 0.434785 20.50000 0.07374 0.05344 = 0.03285 -0.00726 -0.01975 0.01992 PART 0 PART -2 F1A 4 0.693055 0.495721 0.436320 -20.50000 0.07374 0.05344 = 0.03285 -0.00726 -0.01975 0.01992 F5A 4 0.555526 0.434538 0.463987 -40.50000 0.05842 0.10507 = 0.06172 0.01876 -0.00210 -0.02362 P1A 6 0.549397 0.536662 0.447276 -30.50000 0.04696 0.07198 = 0.03937 -0.01123 0.00088 -0.00767 HKLF 4 REM I41a_a.res in I4(1)/a REM R1 = 0.0991 for 2067 Fo > 4sig(Fo) and 0.1153 for all 2467 data REM 170 parameters refined using 81 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.411, deepest hole -0.692, 1-sigma level 0.196 Q1 1 0.5000 0.7500 0.4452 10.50000 0.05 1.41 Q2 1 0.5420 0.4563 0.4283 11.00000 0.05 1.33 Q3 1 0.3918 0.6012 0.4585 11.00000 0.05 1.21 Q4 1 0.5466 0.4176 0.4457 11.00000 0.05 1.12 Q5 1 0.6816 0.5092 0.4496 11.00000 0.05 0.95 Q6 1 0.5467 0.6908 0.4307 11.00000 0.05 0.86 Q7 1 0.6398 0.6627 0.4654 11.00000 0.05 0.86 Q8 1 0.5215 0.4844 0.4837 11.00000 0.05 0.84 Q9 1 0.5045 0.3846 0.4582 11.00000 0.05 0.80 Q10 1 0.4498 0.3667 0.4741 11.00000 0.05 0.69 Q11 1 0.7368 0.4713 0.4341 11.00000 0.05 0.61 Q12 1 1.0193 0.6119 0.2563 11.00000 0.05 0.56 Q13 1 0.5663 0.5881 0.4875 11.00000 0.05 0.55 Q14 1 0.6932 0.5685 0.4373 11.00000 0.05 0.50 Q15 1 0.9273 0.6765 0.2292 11.00000 0.05 0.49 Q16 1 1.0299 0.6006 0.2343 11.00000 0.05 0.44 Q17 1 0.6566 0.6594 0.4498 11.00000 0.05 0.42 Q18 1 0.7323 0.4987 0.4838 11.00000 0.05 0.34 Q19 1 1.0512 0.6729 0.2242 11.00000 0.05 0.33 Q20 1 0.8328 0.7047 0.3702 11.00000 0.05 0.31 ; _shelx_res_checksum 18624 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 1.0000 0.7500 0.3750 0.0197(5) Uani 1 4 d S T P . . N1 N 1.0000 0.7500 0.34163(8) 0.0210(10) Uani 1 2 d S T P . . N2 N 0.7823(4) 0.6624(3) 0.36798(6) 0.0229(8) Uani 1 1 d . . . . . N3 N 1.0000 0.7500 0.21928(12) 0.059(2) Uani 1 2 d S T P . . C1 C 0.8768(4) 0.6991(4) 0.32989(7) 0.0247(9) Uani 1 1 d . . . . . C2 C 0.8737(5) 0.6967(5) 0.30584(7) 0.0313(10) Uani 1 1 d . . . . . H2 H 0.7866 0.6593 0.2979 0.038 Uiso 1 1 calc R . . . . C3 C 1.0000 0.7500 0.29330(11) 0.0298(14) Uani 1 2 d S T P . . C4 C 0.7530(4) 0.6484(4) 0.34516(7) 0.0263(9) Uani 1 1 d . . . . . C5 C 0.6170(5) 0.5881(6) 0.33722(8) 0.0343(10) Uani 1 1 d . . . . . H5 H 0.5983 0.5792 0.3210 0.041 Uiso 1 1 calc R . . . . C6 C 0.5097(5) 0.5412(6) 0.35292(9) 0.0395(11) Uani 1 1 d . . . . . H6 H 0.4161 0.4989 0.3478 0.047 Uiso 1 1 calc R . . . . C7 C 0.5400(5) 0.5564(6) 0.37648(9) 0.0360(11) Uani 1 1 d . . . . . H7 H 0.4673 0.5247 0.3877 0.043 Uiso 1 1 calc R . . . . C8 C 0.6773(5) 0.6182(4) 0.38332(8) 0.0279(9) Uani 1 1 d . . . . . H8 H 0.6977 0.6297 0.3994 0.034 Uiso 1 1 calc R . . . . C9 C 1.0000 0.7500 0.26777(12) 0.0349(15) Uani 1 2 d S T P . . C10 C 0.9302(8) 0.6368(8) 0.25502(10) 0.0607(17) Uani 1 1 d . . . . . H10 H 0.8788 0.5560 0.2627 0.073 Uiso 1 1 calc R . . . . C11 C 0.9355(10) 0.6416(9) 0.23123(11) 0.071(2) Uani 1 1 d . . . . . H11 H 0.8891 0.5605 0.2229 0.085 Uiso 1 1 calc R . . . . P1 P 0.5265(7) 0.6008(10) 0.44852(9) 0.0528(17) Uani 0.365(9) 1 d D . . A -1 F5 F 0.4054(12) 0.4855(14) 0.4581(2) 0.075(3) Uani 0.276(6) 1 d D . . A -1 F4 F 0.4207(11) 0.6344(14) 0.42741(16) 0.131(2) Uani 0.5 1 d D . . A -1 F2 F 0.4372(11) 0.7300(13) 0.46309(17) 0.131(2) Uani 0.5 1 d D . . A -1 F3 F 0.6286(12) 0.5827(15) 0.47001(15) 0.131(2) Uani 0.5 1 d D . . A -1 F6 F 0.6403(11) 0.7232(14) 0.43938(17) 0.131(2) Uani 0.5 1 d D . . A -1 F1 F 0.6081(17) 0.4749(15) 0.4348(2) 0.053(3) Uani 0.193(7) 1 d D . . A -1 F1A F 0.6931(16) 0.4957(14) 0.43632(18) 0.053(3) Uani 0.307(7) 1 d . . . A -2 F5A F 0.556(2) 0.435(2) 0.4640(3) 0.075(3) Uani 0.224(6) 1 d . . . A -2 P1A P 0.549(2) 0.537(3) 0.4473(3) 0.0528(17) Uani 0.135(9) 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 0.0176(5) 0.0176(5) 0.0241(7) 0.000 0.000 0.000 N1 0.017(2) 0.021(2) 0.025(2) 0.000 0.000 0.0025(15) N2 0.0229(16) 0.0196(16) 0.0261(17) 0.0013(13) -0.0008(13) 0.0017(12) N3 0.070(5) 0.078(5) 0.030(3) 0.000 0.000 0.013(4) C1 0.0201(19) 0.0248(19) 0.029(2) 0.0020(15) -0.0010(15) -0.0014(15) C2 0.027(2) 0.037(2) 0.029(2) 0.0019(17) -0.0103(16) 0.0018(17) C3 0.031(3) 0.032(3) 0.027(3) 0.000 0.000 0.005(2) C4 0.0211(19) 0.029(2) 0.029(2) 0.0014(15) -0.0037(15) 0.0008(15) C5 0.022(2) 0.047(3) 0.034(2) -0.0005(19) -0.0041(17) -0.0052(18) C6 0.022(2) 0.043(3) 0.053(3) 0.003(2) -0.0013(19) -0.0105(18) C7 0.026(2) 0.031(2) 0.051(3) 0.0085(18) 0.0117(18) -0.0002(17) C8 0.031(2) 0.0225(19) 0.030(2) 0.0043(16) 0.0025(17) 0.0051(16) C9 0.034(3) 0.042(3) 0.029(3) 0.000 0.000 0.009(3) C10 0.082(4) 0.065(4) 0.035(3) -0.002(3) -0.004(3) -0.015(3) C11 0.092(5) 0.082(5) 0.039(3) -0.004(3) -0.006(3) -0.013(4) P1 0.047(2) 0.072(5) 0.0394(18) -0.011(3) 0.0009(17) -0.008(3) F5 0.058(6) 0.105(9) 0.062(6) 0.019(6) -0.002(5) -0.024(6) F4 0.125(5) 0.185(7) 0.082(4) -0.022(4) 0.010(3) 0.009(5) F2 0.125(5) 0.185(7) 0.082(4) -0.022(4) 0.010(3) 0.009(5) F3 0.125(5) 0.185(7) 0.082(4) -0.022(4) 0.010(3) 0.009(5) F6 0.125(5) 0.185(7) 0.082(4) -0.022(4) 0.010(3) 0.009(5) F1 0.074(9) 0.053(5) 0.033(4) -0.007(4) -0.020(6) 0.020(6) F1A 0.074(9) 0.053(5) 0.033(4) -0.007(4) -0.020(6) 0.020(6) F5A 0.058(6) 0.105(9) 0.062(6) 0.019(6) -0.002(5) -0.024(6) P1A 0.047(2) 0.072(5) 0.0394(18) -0.011(3) 0.0009(17) -0.008(3) 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_676 N1 Co1 N2 101.11(10) . 16_756 N1 Co1 N2 101.11(10) 11_676 . N1 Co1 N2 78.89(10) 11_676 11_676 N1 Co1 N2 101.11(10) 11_676 6_664 N1 Co1 N2 78.89(10) . . N1 Co1 N2 101.11(10) . 11_676 N1 Co1 N2 78.89(10) . 6_664 N1 Co1 N2 78.89(10) 11_676 16_756 N2 Co1 N2 157.79(19) 11_676 16_756 N2 Co1 N2 157.79(19) 6_664 . N2 Co1 N2 92.13(4) 6_664 16_756 N2 Co1 N2 92.13(4) 16_756 . N2 Co1 N2 92.13(4) 11_676 . N2 Co1 N2 92.13(4) 6_664 11_676 C1 N1 Co1 120.0(2) . . C1 N1 Co1 120.0(2) 6_664 . C1 N1 C1 119.9(5) . 6_664 C4 N2 Co1 113.3(3) . . C8 N2 Co1 127.4(3) . . C8 N2 C4 119.3(4) . . C11 N3 C11 116.3(8) . 6_664 N1 C1 C2 121.4(4) . . N1 C1 C4 113.1(4) . . C2 C1 C4 125.5(4) . . C1 C2 H2 120.2 . . C1 C2 C3 119.6(4) . . C3 C2 H2 120.2 . . C2 C3 C2 118.1(6) 6_664 . C2 C3 C9 121.0(3) 6_664 . C2 C3 C9 121.0(3) . . N2 C4 C1 114.6(3) . . N2 C4 C5 121.5(4) . . C5 C4 C1 123.8(4) . . C4 C5 H5 120.3 . . C6 C5 C4 119.4(4) . . C6 C5 H5 120.3 . . C5 C6 H6 120.5 . . C5 C6 C7 119.0(4) . . C7 C6 H6 120.5 . . C6 C7 H7 120.5 . . C8 C7 C6 118.9(4) . . C8 C7 H7 120.5 . . N2 C8 C7 121.9(4) . . N2 C8 H8 119.0 . . C7 C8 H8 119.0 . . C10 C9 C3 122.2(4) . . C10 C9 C3 122.2(4) 6_664 . C10 C9 C10 115.6(7) 6_664 . C9 C10 H10 120.2 . . C11 C10 C9 119.7(6) . . C11 C10 H10 120.2 . . N3 C11 C10 124.4(7) . . N3 C11 H11 117.8 . . C10 C11 H11 117.8 . . F5 P1 F2 86.6(6) . . F4 P1 F5 89.7(6) . . F4 P1 F2 89.1(6) . . F4 P1 F6 89.3(6) . . F3 P1 F5 92.5(6) . . F3 P1 F4 174.8(8) . . F3 P1 F2 86.4(5) . . F3 P1 F6 88.2(6) . . F3 P1 F1 93.9(7) . . F6 P1 F5 176.6(8) . . F6 P1 F2 90.1(6) . . F1 P1 F5 92.0(7) . . F1 P1 F4 90.7(6) . . F1 P1 F2 178.5(8) . . F1 P1 F6 91.3(6) . . F5A P1A F1A 96.5(17) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 N1 1.923(5) . Co1 N1 1.923(5) 11_676 Co1 N2 2.101(3) 11_676 Co1 N2 2.101(3) 16_756 Co1 N2 2.101(3) . Co1 N2 2.101(3) 6_664 N1 C1 1.353(4) . N1 C1 1.353(4) 6_664 N2 C4 1.346(5) . N2 C8 1.335(5) . N3 C11 1.305(8) . N3 C11 1.305(8) 6_664 C1 C2 1.387(6) . C1 C4 1.468(5) . C2 H2 0.9500 . C2 C3 1.405(5) . C3 C2 1.405(5) 6_664 C3 C9 1.472(9) . C4 C5 1.385(6) . C5 H5 0.9500 . C5 C6 1.370(6) . C6 H6 0.9500 . C6 C7 1.390(7) . C7 H7 0.9500 . C7 C8 1.380(7) . C8 H8 0.9500 . C9 C10 1.380(7) . C9 C10 1.380(7) 6_664 C10 H10 0.9500 . C10 C11 1.373(8) . C11 H11 0.9500 . P1 F5 1.570(10) . P1 F4 1.559(10) . P1 F2 1.615(11) . P1 F3 1.538(10) . P1 F6 1.561(11) . P1 F1 1.538(12) . F1A P1A 1.46(2) . F5A P1A 1.32(3) .