#------------------------------------------------------------------------------ #$Date: 2023-11-02 01:43:29 +0200 (Thu, 02 Nov 2023) $ #$Revision: 287232 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247645.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_7247645 loop_ _publ_author_name 'Ovcharenko, Victor' 'Fursova, Elena' 'Letyagin, Gleb' 'Morozov, Vitaly' 'Bogomyakov, Artem' 'Romanenko, Galina' _publ_section_title ; Alternating [ML2(MeOH)2] and [ML2(EtOH)2] layers in low-temperature ferromagnets [ML2(MeOH)2][ML2(EtOH)2] (M = CoII, NiII or CoII0.5NiII0.5) ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00912B _journal_year 2023 _chemical_formula_sum 'C24 H38 Co F6 N4 O6' _chemical_formula_weight 651.51 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc2bjd2c _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2022-03-22 deposited with the CCDC. 2023-10-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 120.466(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.0114(3) _cell_length_b 16.1179(5) _cell_length_c 11.3898(4) _cell_measurement_reflns_used 4167 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.91 _cell_measurement_theta_min 4.06 _cell_volume 1584.13(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.989 _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 0.0500 _diffrn_reflns_av_unetI/netI 0.0596 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 17608 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.080 _diffrn_reflns_theta_min 2.360 _exptl_absorpt_coefficient_mu 0.618 _exptl_absorpt_correction_T_max 0.4315 _exptl_absorpt_correction_T_min 0.3747 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.366 _exptl_crystal_description plate _exptl_crystal_F_000 678 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.402 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.045 _refine_ls_extinction_coef 0.0037(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.922 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 276 _refine_ls_number_reflns 4591 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.922 _refine_ls_R_factor_all 0.0705 _refine_ls_R_factor_gt 0.0384 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0787 _refine_ls_wR_factor_ref 0.0856 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2785 _reflns_number_total 4591 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00912b1.cif _cod_data_source_block coets _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7247645 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL coet_a.res in P2(1)/c coets.res created by SHELXL-2018/3 at 12:22:05 on 12-Feb-2021 REM Old TITL coet in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.154, Rweak 0.006, Alpha 0.035 REM 0.222 for 128 systematic absences, Orientation as input REM Formula found by SHELXT: C26 N2 O6 F6 Ni CELL 0.71073 10.0114 16.1179 11.3898 90.000 120.466 90.000 ZERR 2.000 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O F Co UNIT 48 76 8 12 12 2 TEMP 23.000 L.S. 20 acta htab EQIV $1 -x+1, y+1/2, -z+1/2 HTAB O1S O13_$1 BOND LIST 6 FMAP 2 PLAN 20 WGHT 0.035200 EXTI 0.003700 FVAR 0.26452 CO 6 0.500000 0.500000 0.500000 10.50000 0.03307 0.03120 = 0.03313 -0.00392 0.01422 -0.00097 O1 4 0.716221 0.476674 0.655652 11.00000 0.04009 0.04361 = 0.03961 -0.01125 0.01079 0.00341 C2 1 0.809153 0.418731 0.666976 11.00000 0.03541 0.03811 = 0.03614 -0.00042 0.01582 -0.00200 C3 1 0.963432 0.423508 0.799228 11.00000 0.04287 0.05219 = 0.05254 -0.00537 0.01161 0.00320 part 1 F4 5 1.042879 0.489763 0.790512 10.50000 0.05375 0.11767 = 0.08798 0.00145 0.00947 -0.03642 F5 5 0.953187 0.431267 0.906807 10.50000 0.06191 0.12057 = 0.04406 -0.02653 0.00679 0.01866 F6 5 1.049643 0.357094 0.831381 10.50000 0.05790 0.06894 = 0.05785 -0.00244 0.00919 0.02501 part 2 F4A 5 1.031815 0.495569 0.825452 10.50000 0.05586 0.06553 = 0.06213 -0.00651 0.00629 -0.02191 F5A 5 0.939262 0.413378 0.905421 10.50000 0.09079 0.11089 = 0.03310 0.00540 0.00951 -0.03258 F6A 5 1.069266 0.368192 0.802622 10.50000 0.04407 0.12637 = 0.05852 -0.01735 0.00665 0.03040 part 0 C7 1 0.786080 0.357510 0.578026 11.00000 0.03777 0.03827 = 0.04059 0.00052 0.01786 0.00850 H7 2 0.858857 0.320942 0.603617 11.00000 0.04305 C8 1 0.648641 0.346071 0.449541 11.00000 0.04541 0.03324 = 0.03632 -0.00334 0.02258 -0.00056 C9 1 0.642457 0.274911 0.360000 11.00000 0.05646 0.04231 = 0.04496 -0.00824 0.01851 0.00961 C10 1 0.648070 0.190363 0.421057 11.00000 0.09783 0.04234 = 0.06790 -0.00765 0.01982 0.01227 H10C 2 0.747699 0.184545 0.496585 11.00000 0.09447 H10B 2 0.631584 0.148062 0.354008 11.00000 0.08340 H10A 2 0.563643 0.187842 0.443626 11.00000 0.09347 C11 1 0.765543 0.283421 0.319125 11.00000 0.08041 0.10500 = 0.07118 -0.03013 0.04572 0.01227 H11C 2 0.737190 0.247053 0.248863 11.00000 0.07438 H11B 2 0.765790 0.336541 0.284077 11.00000 0.10445 H11A 2 0.875910 0.270906 0.399636 11.00000 0.08773 N12 3 0.489139 0.290688 0.242366 11.00000 0.06349 0.04409 = 0.04165 -0.01648 0.01576 0.00546 O13 4 0.432769 0.250457 0.130337 11.00000 0.08952 0.05400 = 0.04943 -0.02433 0.01922 0.00501 C14 1 0.409824 0.363011 0.259604 11.00000 0.04916 0.03704 = 0.03780 -0.01286 0.01025 0.00417 C15 1 0.262991 0.334173 0.253803 11.00000 0.05236 0.06097 = 0.06954 -0.02520 0.01822 -0.01121 H15C 2 0.286548 0.296502 0.326448 11.00000 0.07037 H15B 2 0.198463 0.305222 0.169432 11.00000 0.06162 H15A 2 0.205383 0.378486 0.267099 11.00000 0.08137 C16 1 0.379951 0.427304 0.152330 11.00000 0.07915 0.05554 = 0.03553 -0.00698 0.01384 0.01315 H16C 2 0.321153 0.403003 0.070669 11.00000 0.07177 H16B 2 0.332496 0.476659 0.163614 11.00000 0.06468 H16A 2 0.479895 0.440690 0.159468 11.00000 0.08453 N17 3 0.525752 0.392741 0.397396 11.00000 0.03891 0.03340 = 0.03232 -0.00396 0.01429 0.00008 O1S 4 0.593590 0.579970 0.407540 11.00000 0.05901 0.04223 = 0.07610 0.00976 0.04462 0.00211 H1S 2 0.573340 0.627818 0.396686 11.00000 0.07576 C1S 1 0.719902 0.564963 0.384145 11.00000 0.07433 0.08093 = 0.11455 0.01231 0.06161 -0.00040 AFIX 23 H1SB 2 0.690180 0.583947 0.293283 11.00000 0.09663 H1SA 2 0.737900 0.505650 0.387493 11.00000 0.21336 AFIX 0 C2S 1 0.862513 0.605245 0.480737 11.00000 0.07878 0.10628 = 0.13404 0.01678 0.05341 -0.00712 AFIX 33 H2SB 2 0.941305 0.592607 0.459100 11.00000 0.29613 H2SA 2 0.846723 0.664168 0.476568 11.00000 0.19719 H2SC 2 0.894494 0.585788 0.570878 11.00000 0.18050 AFIX 0 HKLF 4 REM coet_a.res in P2(1)/c REM wR2 = 0.0856, GooF = S = 0.922, Restrained GooF = 0.922 for all data REM R1 = 0.0384 for 2785 Fo > 4sig(Fo) and 0.0705 for all 4591 data REM 276 parameters refined using 0 restraints END WGHT 0.0390 0.0000 REM Instructions for potential hydrogen bonds EQIV $2 -x+1, -y+1, -z+1 HTAB C15 O1_$2 HTAB C16 O1_$2 HTAB O1S O13_$1 REM Highest difference peak 0.402, deepest hole -0.256, 1-sigma level 0.045 Q1 1 0.7668 0.5862 0.3238 11.00000 0.05 0.40 Q2 1 0.3755 0.2269 0.1584 11.00000 0.05 0.23 Q3 1 0.7741 0.5832 0.4780 11.00000 0.05 0.21 Q4 1 0.6633 0.3169 0.3960 11.00000 0.05 0.20 Q5 1 0.4825 0.3806 0.3342 11.00000 0.05 0.20 Q6 1 0.6293 0.4666 0.5641 11.00000 0.05 0.17 Q7 1 0.7134 0.3528 0.5145 11.00000 0.05 0.17 Q8 1 0.5143 0.4493 0.4153 11.00000 0.05 0.17 Q9 1 0.5792 0.2891 0.2868 11.00000 0.05 0.17 Q10 1 0.5788 0.3676 0.4344 11.00000 0.05 0.16 Q11 1 0.9102 0.3097 0.5963 11.00000 0.05 0.16 Q12 1 1.1349 0.6020 0.5152 11.00000 0.05 0.16 Q13 1 0.7808 0.3791 0.6352 11.00000 0.05 0.16 Q14 1 0.8988 0.4113 0.7210 11.00000 0.05 0.16 Q15 1 0.7652 0.4013 0.5787 11.00000 0.05 0.15 Q16 1 0.7433 0.4756 0.7171 11.00000 0.05 0.15 Q17 1 0.6667 0.3699 0.4236 11.00000 0.05 0.15 Q18 1 0.8560 0.3903 0.9110 11.00000 0.05 0.14 Q19 1 1.0004 0.4710 0.9986 11.00000 0.05 0.14 Q20 1 0.7126 0.6275 0.2396 11.00000 0.05 0.14 ; _shelx_res_checksum 95028 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Co Co 0.500000 0.500000 0.500000 0.03363(12) Uani 1 2 d S . P . . O1 O 0.71622(12) 0.47667(7) 0.65565(10) 0.0454(3) Uani 1 1 d . . . . . C2 C 0.80915(17) 0.41873(11) 0.66698(15) 0.0376(4) Uani 1 1 d . . . . . C3 C 0.9634(2) 0.42351(14) 0.7992(2) 0.0549(5) Uani 1 1 d . . . . . F4 F 1.0429(16) 0.4898(9) 0.7905(11) 0.099(3) Uani 0.5 1 d . . P A 1 F5 F 0.9532(10) 0.4313(7) 0.9068(9) 0.085(3) Uani 0.5 1 d . . P A 1 F6 F 1.0496(13) 0.3571(7) 0.8314(11) 0.071(2) Uani 0.5 1 d . . P A 1 F4A F 1.0318(15) 0.4956(8) 0.8255(11) 0.0719(19) Uani 0.5 1 d . . P A 2 F5A F 0.9393(12) 0.4134(7) 0.9054(9) 0.088(3) Uani 0.5 1 d . . P A 2 F6A F 1.0693(13) 0.3682(8) 0.8026(11) 0.085(3) Uani 0.5 1 d . . P A 2 C7 C 0.78608(18) 0.35751(12) 0.57803(16) 0.0398(4) Uani 1 1 d . . . . . H7 H 0.8589(17) 0.3209(10) 0.6036(14) 0.043(5) Uiso 1 1 d . . . . . C8 C 0.64864(18) 0.34607(10) 0.44954(15) 0.0375(4) Uani 1 1 d . . . . . C9 C 0.6425(2) 0.27491(12) 0.36000(17) 0.0512(5) Uani 1 1 d . . . . . C10 C 0.6481(4) 0.19036(15) 0.4211(3) 0.0795(8) Uani 1 1 d . . . . . H10C H 0.748(2) 0.1845(14) 0.497(2) 0.094(8) Uiso 1 1 d . . . . . H10B H 0.632(2) 0.1481(14) 0.354(2) 0.083(7) Uiso 1 1 d . . . . . H10A H 0.564(2) 0.1878(14) 0.444(2) 0.093(9) Uiso 1 1 d . . . . . C11 C 0.7655(3) 0.2834(2) 0.3191(3) 0.0822(9) Uani 1 1 d . . . . . H11C H 0.737(2) 0.2471(13) 0.249(2) 0.074(7) Uiso 1 1 d . . . . . H11B H 0.766(3) 0.3365(17) 0.284(2) 0.104(11) Uiso 1 1 d . . . . . H11A H 0.876(2) 0.2709(13) 0.400(2) 0.088(7) Uiso 1 1 d . . . . . N12 N 0.48914(16) 0.29069(10) 0.24237(14) 0.0547(4) Uani 1 1 d . . . . . O13 O 0.43277(15) 0.25046(8) 0.13034(12) 0.0716(4) Uani 1 1 d . . . . . C14 C 0.40982(18) 0.36301(11) 0.25960(16) 0.0467(4) Uani 1 1 d . . . . . C15 C 0.2630(3) 0.33417(18) 0.2538(3) 0.0667(7) Uani 1 1 d . . . . . H15C H 0.287(2) 0.2965(13) 0.3264(19) 0.070(7) Uiso 1 1 d . . . . . H15B H 0.198(2) 0.3052(12) 0.1694(18) 0.062(5) Uiso 1 1 d . . . . . H15A H 0.205(2) 0.3785(14) 0.2671(19) 0.081(7) Uiso 1 1 d . . . . . C16 C 0.3800(3) 0.42730(16) 0.1523(2) 0.0637(6) Uani 1 1 d . . . . . H16C H 0.321(2) 0.4030(12) 0.071(2) 0.072(6) Uiso 1 1 d . . . . . H16B H 0.332(2) 0.4767(13) 0.1636(19) 0.065(6) Uiso 1 1 d . . . . . H16A H 0.480(2) 0.4407(13) 0.1595(19) 0.085(7) Uiso 1 1 d . . . . . N17 N 0.52575(14) 0.39274(8) 0.39740(11) 0.0366(3) Uani 1 1 d . . . . . O1S O 0.59359(15) 0.57997(10) 0.40754(14) 0.0544(4) Uani 1 1 d . . . . . H1S H 0.573(2) 0.6278(14) 0.397(2) 0.076(8) Uiso 1 1 d . . . . . C1S C 0.7199(2) 0.56496(18) 0.3841(3) 0.0837(7) Uani 1 1 d . . . . . H1SB H 0.690180 0.583947 0.293283 0.097(8) Uiso 1 1 calc R . . . . H1SA H 0.737900 0.505650 0.387493 0.213(19) Uiso 1 1 calc R . . . . C2S C 0.8625(3) 0.6052(2) 0.4807(3) 0.1066(9) Uani 1 1 d . . . . . H2SB H 0.941305 0.592607 0.459100 0.30(3) Uiso 1 1 calc R . . . . H2SA H 0.846723 0.664168 0.476568 0.197(18) Uiso 1 1 calc R . . . . H2SC H 0.894494 0.585788 0.570878 0.181(16) 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 Co 0.03307(16) 0.0312(2) 0.03313(17) -0.00392(13) 0.01422(13) -0.00097(13) O1 0.0401(6) 0.0436(7) 0.0396(6) -0.0112(5) 0.0108(5) 0.0034(6) C2 0.0354(8) 0.0381(11) 0.0361(9) -0.0004(8) 0.0158(7) -0.0020(8) C3 0.0429(10) 0.0522(15) 0.0525(12) -0.0054(11) 0.0116(9) 0.0032(10) F4 0.054(2) 0.118(6) 0.088(6) 0.001(4) 0.009(4) -0.036(3) F5 0.062(3) 0.121(6) 0.044(3) -0.027(3) 0.007(2) 0.019(4) F6 0.058(3) 0.069(3) 0.058(4) -0.002(2) 0.009(2) 0.025(2) F4A 0.056(3) 0.066(3) 0.062(4) -0.007(2) 0.006(2) -0.022(2) F5A 0.091(3) 0.111(5) 0.033(3) 0.005(3) 0.010(2) -0.033(3) F6A 0.044(2) 0.126(7) 0.059(4) -0.017(4) 0.007(2) 0.030(3) C7 0.0378(9) 0.0383(11) 0.0406(9) 0.0005(8) 0.0179(8) 0.0085(8) C8 0.0454(9) 0.0332(10) 0.0363(8) -0.0033(7) 0.0226(7) -0.0006(8) C9 0.0565(11) 0.0423(12) 0.0450(10) -0.0082(9) 0.0185(9) 0.0096(9) C10 0.098(2) 0.0423(15) 0.0679(16) -0.0076(13) 0.0198(16) 0.0123(14) C11 0.0804(18) 0.105(3) 0.0712(17) -0.0301(18) 0.0457(15) 0.0123(17) N12 0.0635(9) 0.0441(10) 0.0416(8) -0.0165(7) 0.0158(7) 0.0055(8) O13 0.0895(10) 0.0540(9) 0.0494(7) -0.0243(7) 0.0192(7) 0.0050(8) C14 0.0492(9) 0.0370(11) 0.0378(9) -0.0129(8) 0.0103(8) 0.0042(8) C15 0.0524(12) 0.0610(17) 0.0695(17) -0.0252(14) 0.0182(12) -0.0112(12) C16 0.0792(16) 0.0555(15) 0.0355(11) -0.0070(10) 0.0138(11) 0.0132(13) N17 0.0389(7) 0.0334(8) 0.0323(7) -0.0040(6) 0.0143(6) 0.0001(6) O1S 0.0590(8) 0.0422(9) 0.0761(9) 0.0098(7) 0.0446(7) 0.0021(7) C1S 0.0743(15) 0.081(2) 0.115(2) 0.0123(15) 0.0616(15) -0.0004(13) C2S 0.0788(18) 0.106(3) 0.134(3) 0.017(2) 0.0534(18) -0.0071(16) 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' O O 0.0106 0.0060 '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' 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 O1 Co O1 180.00(6) . 3_666 ? O1 Co O1S 89.87(5) . 3_666 ? O1 Co O1S 90.13(5) 3_666 3_666 ? O1 Co O1S 90.13(5) . . ? O1 Co O1S 89.87(5) 3_666 . ? O1S Co O1S 180.0 3_666 . ? O1 Co N17 92.44(4) . 3_666 ? O1 Co N17 87.56(4) 3_666 3_666 ? O1S Co N17 90.77(5) 3_666 3_666 ? O1S Co N17 89.23(5) . 3_666 ? O1 Co N17 87.56(4) . . ? O1 Co N17 92.44(4) 3_666 . ? O1S Co N17 89.23(5) 3_666 . ? O1S Co N17 90.77(5) . . ? N17 Co N17 180.0 3_666 . ? C2 O1 Co 128.77(10) . . ? O1 C2 C7 128.37(14) . . ? O1 C2 C3 112.69(15) . . ? C7 C2 C3 118.93(15) . . ? F5 C3 F6 100.0(6) . . ? F4A C3 F6A 105.3(8) . . ? F4A C3 F5A 102.3(7) . . ? F6A C3 F5A 112.4(6) . . ? F5 C3 F4 108.9(8) . . ? F6 C3 F4 109.6(8) . . ? F5 C3 C2 114.7(4) . . ? F4A C3 C2 115.1(5) . . ? F6 C3 C2 115.6(6) . . ? F6A C3 C2 112.2(5) . . ? F5A C3 C2 109.1(5) . . ? F4 C3 C2 107.8(6) . . ? C2 C7 C8 125.13(15) . . ? N17 C8 C7 126.30(15) . . ? N17 C8 C9 115.10(13) . . ? C7 C8 C9 118.57(14) . . ? N12 C9 C8 98.69(13) . . ? N12 C9 C10 110.76(18) . . ? C8 C9 C10 113.07(17) . . ? N12 C9 C11 109.86(17) . . ? C8 C9 C11 111.90(18) . . ? C10 C9 C11 111.8(2) . . ? O13 N12 C9 123.64(14) . . ? O13 N12 C14 122.48(13) . . ? C9 N12 C14 113.65(13) . . ? N12 C14 N17 102.17(12) . . ? N12 C14 C16 109.43(16) . . ? N17 C14 C16 111.24(15) . . ? N12 C14 C15 109.13(16) . . ? N17 C14 C15 111.61(15) . . ? C16 C14 C15 112.71(19) . . ? C8 N17 C14 110.39(13) . . ? C8 N17 Co 123.85(10) . . ? C14 N17 Co 125.75(10) . . ? C1S O1S Co 129.07(15) . . ? O1S C1S C2S 114.0(2) . . ? 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 Co O1 2.0195(10) . ? Co O1 2.0196(10) 3_666 ? Co O1S 2.1561(13) 3_666 ? Co O1S 2.1561(13) . ? Co N17 2.1740(12) 3_666 ? Co N17 2.1740(12) . ? O1 C2 1.2778(18) . ? C2 C7 1.348(2) . ? C2 C3 1.517(2) . ? C3 F5 1.286(9) . ? C3 F4A 1.304(13) . ? C3 F6 1.306(11) . ? C3 F6A 1.370(12) . ? C3 F5A 1.358(10) . ? C3 F4 1.365(15) . ? C7 C8 1.424(2) . ? C8 N17 1.3005(18) . ? C8 C9 1.515(2) . ? C9 N12 1.460(2) . ? C9 C10 1.518(3) . ? C9 C11 1.528(3) . ? N12 O13 1.2794(16) . ? N12 C14 1.479(2) . ? C14 N17 1.4808(18) . ? C14 C16 1.512(3) . ? C14 C15 1.511(3) . ? O1S C1S 1.439(2) . ? C1S C2S 1.441(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1S H1S O13 0.79(2) 2.00(2) 2.773(2) 167(2) 2_655 yes