#------------------------------------------------------------------------------ #$Date: 2019-10-07 12:55:59 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219132 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234426.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_7234426 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(F2.73 P0.21), 4(F0.27 P0.17), 0.46(P)' _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 8.715(2) _cell_length_b 8.715(2) _cell_length_c 57.026(16) _cell_measurement_reflns_used 4371 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 26.65 _cell_measurement_theta_min 2.36 _cell_volume 4331.2(19) _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 150.15 _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 0.0598 _diffrn_reflns_av_unetI/netI 0.0313 _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 -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 72 _diffrn_reflns_limit_l_min -71 _diffrn_reflns_number 23725 _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 26.729 _diffrn_reflns_theta_min 1.428 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.562 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6746 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0681 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.9049. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.487 _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 1.257 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.171 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 160 _refine_ls_number_reflns 2301 _refine_ls_number_restraints 82 _refine_ls_restrained_S_all 1.167 _refine_ls_R_factor_all 0.1175 _refine_ls_R_factor_gt 0.0997 _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^)+(0.1841P)^2^+23.6737P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3001 _refine_ls_wR_factor_ref 0.3178 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1886 _reflns_number_total 2301 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-9292.cif _cod_data_source_block 2-150K _cod_original_cell_volume 4331(3) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7234426 _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 0.972 _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(F2) = Uanis(F4) = Uanis(F5) = Uanis(F6) Uanis(P1) = Uanis(P1A) = Uanis(P1B) Uiso(F3) = Uiso(F3A) 4. Others 1*[Sof(P1)]+1*[Sof(P1A)]+1*[Sof(P1B)]=1 with esd of 0.0001 Sof(F3A)=0.5*(1-FVAR(2)) Sof(F3)=0.5*FVAR(2) Fixed Sof: F1(0.5) F5(0.5) F2(0.5) F6(0.5) F4(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 I41a_a.res in I4(1)/a REM Old TITL I41a in I4(1)/a REM SHELXT solution in I4(1)/a REM R1 0.206, Rweak 0.021, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C62 N6 Co CELL 0.71073 8.7152 8.7152 57.0257 90 90 90 ZERR 4 0.0024 0.0024 0.0156 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 F2 F4 F5 F6 EADP P1 P1A P1B EADP F3 F3A SUMP 1 0.0001 1 3 1 4 1 5 L.S. 40 PLAN 2 SIZE 0.05 0.1 0.14 TEMP -123 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.184100 23.673700 FVAR 0.26879 0.46795 0.42336 0.34569 0.23094 CO1 3 1.000000 0.750000 0.375000 10.25000 0.02216 0.02216 = 0.02809 0.00000 0.00000 0.00000 N1 5 1.000000 0.750000 0.341386 10.50000 0.02494 0.02548 = 0.03259 0.00000 0.00000 -0.00064 N2 5 0.781175 0.662371 0.368086 11.00000 0.03121 0.02254 = 0.03346 0.00136 0.00086 0.00190 C1 1 0.876174 0.697338 0.329329 11.00000 0.02627 0.03017 = 0.03906 -0.00048 0.00015 0.00176 C4 1 0.752358 0.644064 0.344811 11.00000 0.02607 0.03100 = 0.03849 -0.00027 -0.00272 0.00146 C8 1 0.674185 0.618731 0.383514 11.00000 0.03484 0.02557 = 0.04438 0.00458 0.00752 0.00705 AFIX 43 H8 2 0.692628 0.632558 0.399797 11.00000 -1.20000 AFIX 0 C5 1 0.617904 0.580157 0.336641 11.00000 0.02842 0.04737 = 0.04795 0.00206 -0.00537 -0.00314 AFIX 43 H5 2 0.600831 0.568382 0.320287 11.00000 -1.20000 AFIX 0 C2 1 0.874386 0.695799 0.305311 11.00000 0.03270 0.04698 = 0.03730 -0.00417 -0.00809 0.00413 AFIX 43 H2 2 0.787094 0.657600 0.297220 11.00000 -1.20000 AFIX 0 C7 1 0.536431 0.553513 0.376244 11.00000 0.03104 0.03753 = 0.05945 0.01028 0.01176 0.00248 AFIX 43 H7 2 0.462023 0.522892 0.387483 11.00000 -1.20000 AFIX 0 C6 1 0.508498 0.533564 0.352633 11.00000 0.02835 0.05128 = 0.06126 0.01087 -0.00253 -0.00391 AFIX 43 H6 2 0.415274 0.488394 0.347448 11.00000 -1.20000 AFIX 0 C3 1 1.000000 0.750000 0.292717 10.50000 0.03694 0.04784 = 0.03544 0.00000 0.00000 0.00720 C9 1 1.000000 0.750000 0.266677 10.50000 0.03921 0.07692 = 0.03280 0.00000 0.00000 0.01748 N3 5 1.000000 0.750000 0.217510 10.50000 0.05877 0.15869 = 0.03094 0.00000 0.00000 0.03473 C10 1 0.927922 0.634447 0.253975 11.00000 0.06380 0.09760 = 0.04256 -0.01192 -0.00519 0.00753 AFIX 43 H10 2 0.877269 0.552470 0.261762 11.00000 -1.20000 AFIX 0 C11 1 0.931641 0.641564 0.229569 11.00000 0.07452 0.15320 = 0.03994 -0.01849 -0.00645 0.02274 AFIX 43 H11 2 0.881218 0.562470 0.221082 11.00000 -1.20000 AFIX 0 PART -1 P1 6 0.518388 0.623088 0.449774 30.50000 0.03951 0.09655 = 0.04086 0.00880 0.00291 -0.00141 F1 4 0.419754 0.638019 0.426947 10.50000 0.13415 0.23644 = 0.11187 -0.03853 0.03076 -0.02072 F3 4 0.611342 0.486458 0.437747 20.50000 0.07557 F5 4 0.398106 0.501357 0.459904 10.50000 0.13415 0.23644 = 0.11187 -0.03853 0.03076 -0.02072 F2 4 0.616433 0.607737 0.472232 10.50000 0.13415 0.23644 = 0.11187 -0.03853 0.03076 -0.02072 F6 4 0.633314 0.745268 0.439653 10.50000 0.13415 0.23644 = 0.11187 -0.03853 0.03076 -0.02072 F4 4 0.417971 0.756360 0.461665 10.50000 0.13415 0.23644 = 0.11187 -0.03853 0.03076 -0.02072 PART 0 PART -2 P1A 6 0.529542 0.500719 0.449861 40.50000 0.03951 0.09655 = 0.04086 0.00880 0.00291 -0.00141 F3A 4 0.679120 0.512215 0.438396 -20.50000 0.07557 PART 0 PART -3 P1B 6 0.518328 0.679648 0.446785 50.50000 0.03951 0.09655 = 0.04086 0.00880 0.00291 -0.00141 HKLF 4 REM I41a_a.res in I4(1)/a REM R1 = 0.0997 for 1886 Fo > 4sig(Fo) and 0.1175 for all 2301 data REM 160 parameters refined using 82 restraints END WGHT 0.1837 23.6642 REM Highest difference peak 1.257, deepest hole -0.771, 1-sigma level 0.171 Q1 1 0.4913 0.3846 0.4289 11.00000 0.05 1.04 Q2 1 0.5650 0.3513 0.4659 11.00000 0.05 1.00 ; _shelx_res_checksum 30094 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 0.0241(5) Uani 1 4 d S T P . . N1 N 1.0000 0.7500 0.34139(11) 0.0277(12) Uani 1 2 d S T P . . N2 N 0.7812(5) 0.6624(4) 0.36809(8) 0.0291(9) Uani 1 1 d . . . . . C1 C 0.8762(6) 0.6973(6) 0.32933(9) 0.0318(11) Uani 1 1 d . . . . . C4 C 0.7524(6) 0.6441(6) 0.34481(9) 0.0319(11) Uani 1 1 d . . . . . C8 C 0.6742(6) 0.6187(6) 0.38351(10) 0.0349(12) Uani 1 1 d . . . . . H8 H 0.6926 0.6326 0.3998 0.042 Uiso 1 1 calc R . . . . C5 C 0.6179(6) 0.5802(7) 0.33664(11) 0.0412(13) Uani 1 1 d . . . . . H5 H 0.6008 0.5684 0.3203 0.049 Uiso 1 1 calc R . . . . C2 C 0.8744(6) 0.6958(7) 0.30531(10) 0.0390(13) Uani 1 1 d . . . . . H2 H 0.7871 0.6576 0.2972 0.047 Uiso 1 1 calc R . . . . C7 C 0.5364(7) 0.5535(7) 0.37624(11) 0.0427(14) Uani 1 1 d . . . . . H7 H 0.4620 0.5229 0.3875 0.051 Uiso 1 1 calc R . . . . C6 C 0.5085(7) 0.5336(8) 0.35263(12) 0.0470(15) Uani 1 1 d . . . . . H6 H 0.4153 0.4884 0.3474 0.056 Uiso 1 1 calc R . . . . C3 C 1.0000 0.7500 0.29272(14) 0.0401(18) Uani 1 2 d S T P . . C9 C 1.0000 0.7500 0.26668(15) 0.050(2) Uani 1 2 d S T P . . N3 N 1.0000 0.7500 0.21751(16) 0.083(4) Uani 1 2 d S T P . . C10 C 0.9279(9) 0.6344(11) 0.25398(13) 0.068(2) Uani 1 1 d . . . . . H10 H 0.8773 0.5525 0.2618 0.082 Uiso 1 1 calc R . . . . C11 C 0.9316(11) 0.6416(15) 0.22957(14) 0.089(3) Uani 1 1 d . . . . . H11 H 0.8812 0.5625 0.2211 0.107 Uiso 1 1 calc R . . . . P1 P 0.5184(11) 0.6231(12) 0.44977(15) 0.059(2) Uani 0.2117(16) 1 d D . . A -1 F1 F 0.4198(15) 0.6380(19) 0.4269(2) 0.161(4) Uani 0.5 1 d D . . A -1 F3 F 0.611(2) 0.4865(17) 0.4377(3) 0.076(4) Uiso 0.234(14) 1 d D . . A -1 F5 F 0.3981(16) 0.5014(17) 0.4599(2) 0.161(4) Uani 0.5 1 d D . . A -1 F2 F 0.6164(16) 0.6077(19) 0.4722(2) 0.161(4) Uani 0.5 1 d D . . A -1 F6 F 0.6333(16) 0.7453(18) 0.4397(2) 0.161(4) Uani 0.5 1 d D . . A -1 F4 F 0.4180(15) 0.7564(17) 0.4617(2) 0.161(4) Uani 0.5 1 d D . . A -1 P1A P 0.5295(12) 0.5007(17) 0.44986(18) 0.059(2) Uani 0.1728(15) 1 d . . . A -2 F3A F 0.679(3) 0.512(2) 0.4384(3) 0.076(4) Uiso 0.266(14) 1 d . . . A -2 P1B P 0.518(3) 0.680(3) 0.4468(4) 0.059(2) Uani 0.1155(16) 1 d . . . B -3 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 0.0222(5) 0.0222(5) 0.0281(7) 0.000 0.000 0.000 N1 0.025(3) 0.025(3) 0.033(3) 0.000 0.000 -0.001(2) N2 0.031(2) 0.0225(19) 0.033(2) 0.0014(16) 0.0009(16) 0.0019(16) C1 0.026(2) 0.030(3) 0.039(3) 0.000(2) 0.000(2) 0.0018(19) C4 0.026(2) 0.031(3) 0.038(3) 0.000(2) -0.003(2) 0.0015(19) C8 0.035(3) 0.026(2) 0.044(3) 0.005(2) 0.008(2) 0.007(2) C5 0.028(3) 0.047(3) 0.048(3) 0.002(3) -0.005(2) -0.003(2) C2 0.033(3) 0.047(3) 0.037(3) -0.004(2) -0.008(2) 0.004(2) C7 0.031(3) 0.038(3) 0.059(4) 0.010(3) 0.012(2) 0.002(2) C6 0.028(3) 0.051(4) 0.061(4) 0.011(3) -0.003(2) -0.004(2) C3 0.037(4) 0.048(5) 0.035(4) 0.000 0.000 0.007(3) C9 0.039(4) 0.077(6) 0.033(4) 0.000 0.000 0.017(4) N3 0.059(6) 0.159(11) 0.031(4) 0.000 0.000 0.035(6) C10 0.064(5) 0.098(6) 0.043(4) -0.012(4) -0.005(3) 0.008(4) C11 0.075(6) 0.153(10) 0.040(4) -0.018(5) -0.006(4) 0.023(6) P1 0.040(2) 0.097(7) 0.041(3) 0.009(5) 0.003(2) -0.001(5) F1 0.134(6) 0.236(11) 0.112(6) -0.039(6) 0.031(5) -0.021(7) F5 0.134(6) 0.236(11) 0.112(6) -0.039(6) 0.031(5) -0.021(7) F2 0.134(6) 0.236(11) 0.112(6) -0.039(6) 0.031(5) -0.021(7) F6 0.134(6) 0.236(11) 0.112(6) -0.039(6) 0.031(5) -0.021(7) F4 0.134(6) 0.236(11) 0.112(6) -0.039(6) 0.031(5) -0.021(7) P1A 0.040(2) 0.097(7) 0.041(3) 0.009(5) 0.003(2) -0.001(5) P1B 0.040(2) 0.097(7) 0.041(3) 0.009(5) 0.003(2) -0.001(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_676 N1 Co1 N2 100.87(12) 11_676 6_664 N1 Co1 N2 79.13(12) 11_676 16_756 N1 Co1 N2 100.87(12) . 16_756 N1 Co1 N2 79.14(12) . . N1 Co1 N2 100.86(12) 11_676 . N1 Co1 N2 100.87(12) . 11_676 N1 Co1 N2 79.13(12) 11_676 11_676 N1 Co1 N2 79.13(12) . 6_664 N2 Co1 N2 158.3(2) 11_676 16_756 N2 Co1 N2 92.04(4) 6_664 11_676 N2 Co1 N2 92.04(4) 11_676 . N2 Co1 N2 158.3(2) 6_664 . N2 Co1 N2 92.04(4) 6_664 16_756 N2 Co1 N2 92.04(4) 16_756 . C1 N1 Co1 120.4(3) . . C1 N1 Co1 120.4(3) 6_664 . C1 N1 C1 119.2(6) 6_664 . C4 N2 Co1 113.3(3) . . C8 N2 Co1 128.0(4) . . C8 N2 C4 118.7(5) . . N1 C1 C4 112.7(5) . . N1 C1 C2 121.2(5) . . C2 C1 C4 126.1(5) . . N2 C4 C1 114.4(4) . . N2 C4 C5 122.3(5) . . C5 C4 C1 123.3(5) . . N2 C8 H8 119.3 . . N2 C8 C7 121.5(5) . . C7 C8 H8 119.3 . . C4 C5 H5 120.6 . . C4 C5 C6 118.9(6) . . C6 C5 H5 120.6 . . C1 C2 H2 119.9 . . C1 C2 C3 120.2(5) . . C3 C2 H2 119.9 . . C8 C7 H7 120.2 . . C6 C7 C8 119.6(5) . . C6 C7 H7 120.2 . . C5 C6 H6 120.5 . . C7 C6 C5 119.1(6) . . C7 C6 H6 120.5 . . C2 C3 C2 117.9(7) . 6_664 C2 C3 C9 121.1(4) 6_664 . C2 C3 C9 121.1(4) . . C10 C9 C3 121.4(5) . . C10 C9 C3 121.4(5) 6_664 . C10 C9 C10 117.2(9) . 6_664 C11 N3 C11 116.8(11) . 6_664 C9 C10 H10 120.7 . . C9 C10 C11 118.5(9) . . C11 C10 H10 120.7 . . N3 C11 C10 124.5(10) . . N3 C11 H11 117.8 . . C10 C11 H11 117.8 . . F1 P1 F3 89.0(7) . . F1 P1 F5 89.7(7) . . F1 P1 F6 89.3(7) . . F1 P1 F4 89.5(7) . . F3 P1 F5 89.6(7) . . F3 P1 F4 177.5(9) . . F5 P1 F4 88.3(7) . . F2 P1 F1 179.7(10) . . F2 P1 F3 90.6(7) . . F2 P1 F5 90.3(7) . . F2 P1 F6 90.6(7) . . F2 P1 F4 90.8(7) . . F6 P1 F3 91.4(7) . . F6 P1 F5 178.6(9) . . F6 P1 F4 90.7(7) . . 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(6) . Co1 N1 1.917(6) 11_676 Co1 N2 2.092(4) 11_676 Co1 N2 2.092(4) . Co1 N2 2.092(4) 16_756 Co1 N2 2.092(4) 6_664 N1 C1 1.359(6) 6_664 N1 C1 1.359(6) . N2 C4 1.360(7) . N2 C8 1.337(7) . C1 C4 1.470(7) . C1 C2 1.370(8) . C4 C5 1.379(7) . C8 H8 0.9500 . C8 C7 1.392(9) . C5 H5 0.9500 . C5 C6 1.380(8) . C2 H2 0.9500 . C2 C3 1.392(7) . C7 H7 0.9500 . C7 C6 1.379(9) . C6 H6 0.9500 . C3 C2 1.392(7) 6_664 C3 C9 1.485(11) . C9 C10 1.391(9) 6_664 C9 C10 1.390(9) . N3 C11 1.312(12) . N3 C11 1.312(12) 6_664 C10 H10 0.9500 . C10 C11 1.394(10) . C11 H11 0.9500 . P1 F1 1.565(13) . P1 F3 1.595(14) . P1 F5 1.599(13) . P1 F2 1.545(13) . P1 F6 1.572(13) . P1 F4 1.605(13) . P1A F3A 1.46(3) .