#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:40:48 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270122 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708620.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_7708620 loop_ _publ_author_name 'Erb, William' 'Roisnel, Thierry' _publ_section_title ; The chemistry of ferrocenesulfonyl fluoride revealed ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03492H _journal_year 2021 _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C10 H8 F2 Fe O2 S' _chemical_formula_sum 'C10 H8 F2 Fe O2 S' _chemical_formula_weight 286.07 _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 geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_update_record ; 2021-10-12 deposited with the CCDC. 2021-10-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.433(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.8825(7) _cell_length_b 11.9649(14) _cell_length_c 12.3895(12) _cell_measurement_reflns_used 4110 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.4680 _cell_measurement_theta_min 3.2887 _cell_measurement_wavelength 0.710730 _cell_volume 1020.23(19) _computing_cell_refinement 'Bruker APEX2 (Bruker, 2014)' _computing_data_collection 'Bruker APEX2 (Bruker, 2014)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2014)' _computing_molecular_graphics ; 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)' ; _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2020)' _computing_structure_refinement 'SHELXL-2018_3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018_2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.33 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'APEXII Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_orient_matrix_UB_11 0.0614823 _diffrn_orient_matrix_UB_12 -0.0749595 _diffrn_orient_matrix_UB_13 0.0106441 _diffrn_orient_matrix_UB_21 0.1300478 _diffrn_orient_matrix_UB_22 0.0364273 _diffrn_orient_matrix_UB_23 0.0081855 _diffrn_orient_matrix_UB_31 -0.0204841 _diffrn_orient_matrix_UB_32 0.0062783 _diffrn_orient_matrix_UB_33 0.0795909 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_unetI/netI 0.0293 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8555 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.491 _diffrn_reflns_theta_min 2.366 _exptl_absorpt_coefficient_mu 1.690 _exptl_absorpt_correction_T_max 0.634 _exptl_absorpt_correction_T_min 0.542 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.862 _exptl_crystal_description prism _exptl_crystal_F_000 576 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.420 _exptl_crystal_size_min 0.270 _refine_diff_density_max 1.202 _refine_diff_density_min -0.474 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 149 _refine_ls_number_reflns 2319 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0319 _refine_ls_shift/su_max 0.032 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.1577P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0846 _refine_ls_wR_factor_ref 0.0882 _reflns_number_gt 2050 _reflns_number_total 2319 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d1dt03492h2.cif _cod_data_source_block WE12742 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7708620 _shelx_res_file ; TITL WE12742 [Space group= P2(1)/c] job.res created by SHELXL-2018/3 at 15:45:13 on 22-Jan-2021 CELL 0.71073 6.8825 11.9649 12.3895 90.000 90.433 90.000 ZERR 4.00 0.0007 0.0014 0.0012 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H F FE O S UNIT 40 32 8 4 8 4 MERG 2 eadp C1A > C5A C2A > C2A FMAP 2 PLAN 20 SIZE 0.27 0.42 0.45 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.041900 1.157700 FVAR 0.52141 0.45357 FE1 4 0.628435 0.421490 0.211539 11.00000 0.01292 0.01776 = 0.01948 0.00116 0.00009 -0.00172 S1 6 0.841912 0.339651 0.432516 11.00000 0.02998 0.03063 = 0.01937 0.00648 0.00062 -0.00056 PART 1 AFIX 56 C1A 1 0.414269 0.389898 0.098005 21.00000 0.01705 0.02947 = 0.03258 0.00210 0.00051 -0.00399 AFIX 43 H1A 2 0.427725 0.393455 0.021827 21.00000 -1.20000 AFIX 55 C2A 1 0.359107 0.479478 0.166426 21.00000 0.01705 0.02947 = 0.03258 0.00210 0.00051 -0.00399 AFIX 43 H2A 2 0.329179 0.553488 0.144059 21.00000 -1.20000 AFIX 55 C3A 1 0.356532 0.439011 0.274151 21.00000 0.01705 0.02947 = 0.03258 0.00210 0.00051 -0.00399 AFIX 43 H3A 2 0.324580 0.481195 0.336506 21.00000 -1.20000 AFIX 55 C4A 1 0.410102 0.324421 0.272307 21.00000 0.01705 0.02947 = 0.03258 0.00210 0.00051 -0.00399 AFIX 43 H4A 2 0.420282 0.276482 0.333212 21.00000 -1.20000 AFIX 55 C5A 1 0.445786 0.294067 0.163443 21.00000 0.01705 0.02947 = 0.03258 0.00210 0.00051 -0.00399 AFIX 43 H5A 2 0.484029 0.222256 0.138729 21.00000 -1.20000 AFIX 56 PART 2 C1B 1 0.375235 0.463148 0.132159 -21.00000 0.01525 0.04877 = 0.03087 0.00941 -0.00700 0.00363 AFIX 43 H1B 2 0.358842 0.520563 0.079916 -21.00000 -1.20000 AFIX 55 C2B 1 0.350117 0.474624 0.245274 -21.00000 0.01342 0.04946 = 0.05135 -0.01539 0.00614 0.00529 AFIX 43 H2B 2 0.313970 0.541064 0.281992 -21.00000 -1.20000 AFIX 55 C3B 1 0.388517 0.369353 0.293868 -21.00000 0.02001 0.08395 = 0.03833 0.01986 0.00681 -0.01923 AFIX 43 H3B 2 0.382570 0.353000 0.368804 -21.00000 -1.20000 AFIX 55 C4B 1 0.437368 0.292816 0.210787 -21.00000 0.02949 0.02975 = 0.08422 0.01952 -0.01488 -0.01910 AFIX 43 H4B 2 0.469840 0.216270 0.220382 -21.00000 -1.20000 AFIX 55 C5B 1 0.429159 0.350785 0.110845 -21.00000 0.01778 0.04335 = 0.04825 -0.02376 -0.01176 0.00078 AFIX 43 H5B 2 0.455175 0.319829 0.041839 -21.00000 -1.20000 AFIX 0 PART 0 C6 1 0.897057 0.355943 0.208101 11.00000 0.01522 0.02017 = 0.02179 -0.00292 -0.00030 -0.00028 C7 1 0.883721 0.438100 0.127323 11.00000 0.01413 0.03263 = 0.01833 0.00259 0.00146 -0.00477 AFIX 43 H7 2 0.902932 0.427125 0.052216 11.00000 -1.20000 AFIX 0 C8 1 0.836192 0.540654 0.178694 11.00000 0.02187 0.02067 = 0.02838 0.00651 -0.00359 -0.00647 AFIX 43 H8 2 0.818109 0.610272 0.143143 11.00000 -1.20000 AFIX 0 C9 1 0.820038 0.522608 0.291397 11.00000 0.02317 0.01835 = 0.02524 -0.00209 -0.00260 -0.00222 AFIX 43 H9 2 0.789488 0.577181 0.344316 11.00000 -1.20000 AFIX 0 C10 1 0.858537 0.406382 0.310427 11.00000 0.01854 0.01997 = 0.01655 0.00096 -0.00116 -0.00143 F11 3 0.947919 0.250051 0.193923 11.00000 0.04116 0.02856 = 0.04147 -0.00869 -0.00288 0.01145 F12 3 1.058921 0.339564 0.469749 11.00000 0.03853 0.07817 = 0.03040 0.01940 -0.01473 -0.00729 O13 5 0.797401 0.225577 0.419194 11.00000 0.06581 0.03543 = 0.04002 0.01767 -0.00935 -0.01269 O14 5 0.743050 0.405883 0.507850 11.00000 0.07976 0.06269 = 0.02540 0.00694 0.01955 0.02184 HKLF 4 REM WE12742 [Space group= P2(1)/c] REM wR2 = 0.0882, GooF = S = 1.064, Restrained GooF = 1.064 for all data REM R1 = 0.0319 for 2050 Fo > 4sig(Fo) and 0.0374 for all 2319 data REM 149 parameters refined using 0 restraints END WGHT 0.0417 1.1655 REM Highest difference peak 1.202, deepest hole -0.474, 1-sigma level 0.077 Q1 1 0.7663 0.5828 0.3704 11.00000 0.05 1.20 Q2 1 0.7943 0.2863 0.4165 11.00000 0.05 0.42 Q3 1 0.8642 0.3727 0.3639 11.00000 0.05 0.37 Q4 1 0.9139 0.3805 0.2672 11.00000 0.05 0.34 Q5 1 0.9929 0.3837 0.4986 11.00000 0.05 0.33 Q6 1 0.8692 0.4870 0.1573 11.00000 0.05 0.31 Q7 1 0.3349 0.4476 0.1616 11.00000 0.05 0.31 Q8 1 0.8565 0.5299 0.2334 11.00000 0.05 0.30 Q9 1 0.8312 0.4621 0.3034 11.00000 0.05 0.29 Q10 1 0.9223 0.3997 0.1649 11.00000 0.05 0.28 Q11 1 0.8030 0.4170 0.5145 11.00000 0.05 0.28 Q12 1 0.6594 0.4096 0.1352 11.00000 0.05 0.27 Q13 1 0.3308 0.4277 0.2440 11.00000 0.05 0.27 Q14 1 0.3753 0.3909 0.1281 11.00000 0.05 0.25 Q15 1 0.7493 0.3713 0.4641 11.00000 0.05 0.25 Q16 1 0.8420 0.2148 0.4395 11.00000 0.05 0.24 Q17 1 0.7867 0.2155 0.3680 11.00000 0.05 0.24 Q18 1 0.9206 0.2414 0.4026 11.00000 0.05 0.24 Q19 1 0.4012 0.3140 0.1599 11.00000 0.05 0.23 Q20 1 0.8870 0.2335 0.4225 11.00000 0.05 0.23 ; _shelx_res_checksum 64000 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 Fe1 Fe 0.62844(4) 0.42149(3) 0.21154(3) 0.01672(12) Uani 1 1 d . . . . . S1 S 0.84191(10) 0.33965(6) 0.43252(5) 0.02666(16) Uani 1 1 d . . . . . C1A C 0.4143(11) 0.3899(8) 0.0980(3) 0.0264(12) Uani 0.454(15) 1 d G . P A 1 H1A H 0.427725 0.393455 0.021827 0.032 Uiso 0.454(15) 1 calc R U P A 1 C2A C 0.3591(11) 0.4795(4) 0.1664(8) 0.0264(12) Uani 0.454(15) 1 d G . P A 1 H2A H 0.329179 0.553488 0.144059 0.032 Uiso 0.454(15) 1 calc R U P A 1 C3A C 0.3565(11) 0.4390(6) 0.2742(5) 0.0264(12) Uani 0.454(15) 1 d G . P A 1 H3A H 0.324580 0.481195 0.336506 0.032 Uiso 0.454(15) 1 calc R U P A 1 C4A C 0.4101(10) 0.3244(6) 0.2723(5) 0.0264(12) Uani 0.454(15) 1 d G . P A 1 H4A H 0.420282 0.276482 0.333212 0.032 Uiso 0.454(15) 1 calc R U P A 1 C5A C 0.4458(9) 0.2941(4) 0.1634(6) 0.0264(12) Uani 0.454(15) 1 d G . P A 1 H5A H 0.484029 0.222256 0.138729 0.032 Uiso 0.454(15) 1 calc R U P A 1 C1B C 0.3752(8) 0.4631(5) 0.1322(6) 0.0317(17) Uani 0.546(15) 1 d G . P A 2 H1B H 0.358842 0.520563 0.079916 0.038 Uiso 0.546(15) 1 calc R U P A 2 C2B C 0.3501(7) 0.4746(6) 0.2453(7) 0.038(2) Uani 0.546(15) 1 d G . P A 2 H2B H 0.313970 0.541064 0.281992 0.046 Uiso 0.546(15) 1 calc R U P A 2 C3B C 0.3885(9) 0.3694(10) 0.2939(4) 0.047(2) Uani 0.546(15) 1 d G . P A 2 H3B H 0.382570 0.353000 0.368804 0.057 Uiso 0.546(15) 1 calc R U P A 2 C4B C 0.4374(8) 0.2928(3) 0.2108(10) 0.048(2) Uani 0.546(15) 1 d G . P A 2 H4B H 0.469840 0.216270 0.220382 0.057 Uiso 0.546(15) 1 calc R U P A 2 C5B C 0.4292(8) 0.3508(7) 0.1108(5) 0.0365(19) Uani 0.546(15) 1 d G . P A 2 H5B H 0.455175 0.319829 0.041839 0.044 Uiso 0.546(15) 1 calc R U P A 2 C6 C 0.8971(3) 0.35594(19) 0.20810(19) 0.0191(5) Uani 1 1 d . . . . . C7 C 0.8837(3) 0.4381(2) 0.1273(2) 0.0217(5) Uani 1 1 d . . . . . H7 H 0.902932 0.427125 0.052216 0.026 Uiso 1 1 calc R U . . . C8 C 0.8362(4) 0.5407(2) 0.1787(2) 0.0237(5) Uani 1 1 d . . . . . H8 H 0.818109 0.610272 0.143143 0.028 Uiso 1 1 calc R U . . . C9 C 0.8200(4) 0.5226(2) 0.2914(2) 0.0223(5) Uani 1 1 d . . . . . H9 H 0.789488 0.577181 0.344316 0.027 Uiso 1 1 calc R U . . . C10 C 0.8585(3) 0.40638(19) 0.31043(18) 0.0184(5) Uani 1 1 d . . . . . F11 F 0.9479(2) 0.25005(13) 0.19392(14) 0.0371(4) Uani 1 1 d . . . . . F12 F 1.0589(3) 0.33956(18) 0.46975(14) 0.0491(5) Uani 1 1 d . . . . . O13 O 0.7974(4) 0.22558(18) 0.41919(18) 0.0471(6) Uani 1 1 d . . . . . O14 O 0.7430(4) 0.4059(2) 0.50785(18) 0.0559(7) Uani 1 1 d . . . . . 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 Fe1 0.01292(18) 0.01776(18) 0.01948(19) 0.00116(12) 0.00009(13) -0.00172(12) S1 0.0300(3) 0.0306(3) 0.0194(3) 0.0065(2) 0.0006(2) -0.0006(3) C1A 0.0171(17) 0.029(2) 0.033(2) 0.0021(12) 0.0005(15) -0.0040(14) C2A 0.0171(17) 0.029(2) 0.033(2) 0.0021(12) 0.0005(15) -0.0040(14) C3A 0.0171(17) 0.029(2) 0.033(2) 0.0021(12) 0.0005(15) -0.0040(14) C4A 0.0171(17) 0.029(2) 0.033(2) 0.0021(12) 0.0005(15) -0.0040(14) C5A 0.0171(17) 0.029(2) 0.033(2) 0.0021(12) 0.0005(15) -0.0040(14) C1B 0.015(2) 0.049(4) 0.031(3) 0.009(3) -0.007(3) 0.004(2) C2B 0.013(2) 0.049(4) 0.051(5) -0.015(3) 0.006(3) 0.005(3) C3B 0.020(3) 0.084(7) 0.038(3) 0.020(4) 0.007(3) -0.019(4) C4B 0.029(3) 0.030(3) 0.084(7) 0.020(3) -0.015(4) -0.019(2) C5B 0.018(2) 0.043(4) 0.048(4) -0.024(3) -0.012(3) 0.001(3) C6 0.0152(10) 0.0202(11) 0.0218(12) -0.0029(9) -0.0003(9) -0.0003(9) C7 0.0141(11) 0.0326(13) 0.0183(12) 0.0026(9) 0.0015(9) -0.0048(9) C8 0.0219(12) 0.0207(11) 0.0284(13) 0.0065(10) -0.0036(10) -0.0065(9) C9 0.0232(12) 0.0183(11) 0.0252(12) -0.0021(9) -0.0026(10) -0.0022(9) C10 0.0185(11) 0.0200(11) 0.0165(11) 0.0010(8) -0.0012(9) -0.0014(9) F11 0.0412(10) 0.0286(8) 0.0415(10) -0.0087(7) -0.0029(8) 0.0114(7) F12 0.0385(10) 0.0782(14) 0.0304(9) 0.0194(9) -0.0147(8) -0.0073(9) O13 0.0658(15) 0.0354(12) 0.0400(12) 0.0177(10) -0.0094(11) -0.0127(11) O14 0.0798(18) 0.0627(16) 0.0254(11) 0.0069(10) 0.0196(12) 0.0218(13) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' S S 0.1246 0.1234 '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 C10 Fe1 C6 41.78(9) . . ? C10 Fe1 C4B 116.4(2) . . ? C6 Fe1 C4B 107.51(17) . . ? C10 Fe1 C5B 149.9(3) . . ? C6 Fe1 C5B 116.20(16) . . ? C4B Fe1 C5B 40.98(8) . . ? C10 Fe1 C9 41.56(9) . . ? C6 Fe1 C9 69.53(10) . . ? C4B Fe1 C9 150.5(3) . . ? C5B Fe1 C9 167.3(3) . . ? C10 Fe1 C3A 120.0(2) . . ? C6 Fe1 C3A 153.4(3) . . ? C9 Fe1 C3A 110.23(17) . . ? C10 Fe1 C3B 107.76(13) . . ? C6 Fe1 C3B 129.7(3) . . ? C4B Fe1 C3B 40.84(8) . . ? C5B Fe1 C3B 68.61(10) . . ? C9 Fe1 C3B 117.4(3) . . ? C10 Fe1 C4A 107.64(16) . . ? C6 Fe1 C4A 117.7(2) . . ? C9 Fe1 C4A 129.2(2) . . ? C3A Fe1 C4A 40.64(11) . . ? C10 Fe1 C2A 154.8(3) . . ? C6 Fe1 C2A 162.8(3) . . ? C9 Fe1 C2A 120.7(2) . . ? C3A Fe1 C2A 40.58(12) . . ? C4A Fe1 C2A 68.17(13) . . ? C10 Fe1 C1B 167.9(3) . . ? C6 Fe1 C1B 149.5(2) . . ? C4B Fe1 C1B 68.53(10) . . ? C5B Fe1 C1B 40.65(8) . . ? C9 Fe1 C1B 129.1(2) . . ? C3B Fe1 C1B 68.15(10) . . ? C10 Fe1 C7 69.21(9) . . ? C6 Fe1 C7 40.39(10) . . ? C4B Fe1 C7 128.9(3) . . ? C5B Fe1 C7 107.67(17) . . ? C9 Fe1 C7 68.76(10) . . ? C3A Fe1 C7 166.0(3) . . ? C3B Fe1 C7 167.7(4) . . ? C4A Fe1 C7 150.7(2) . . ? C2A Fe1 C7 127.0(2) . . ? C1B Fe1 C7 117.23(18) . . ? C10 Fe1 C5A 126.0(2) . . ? C6 Fe1 C5A 105.33(16) . . ? C9 Fe1 C5A 165.8(2) . . ? C3A Fe1 C5A 68.10(12) . . ? C4A Fe1 C5A 40.44(10) . . ? C2A Fe1 C5A 67.90(13) . . ? C7 Fe1 C5A 116.46(18) . . ? O14 S1 O13 121.25(16) . . ? O14 S1 F12 105.75(15) . . ? O13 S1 F12 103.94(14) . . ? O14 S1 C10 111.06(13) . . ? O13 S1 C10 111.33(12) . . ? F12 S1 C10 101.01(11) . . ? C5A C1A C2A 108.0 . . ? C5A C1A Fe1 69.7(3) . . ? C2A C1A Fe1 69.4(3) . . ? C5A C1A H1A 126.0 . . ? C2A C1A H1A 126.0 . . ? Fe1 C1A H1A 126.5 . . ? C1A C2A C3A 108.0 . . ? C1A C2A Fe1 70.3(3) . . ? C3A C2A Fe1 69.3(3) . . ? C1A C2A H2A 126.0 . . ? C3A C2A H2A 126.0 . . ? Fe1 C2A H2A 126.0 . . ? C4A C3A C2A 108.0 . . ? C4A C3A Fe1 69.9(3) . . ? C2A C3A Fe1 70.1(3) . . ? C4A C3A H3A 126.0 . . ? C2A C3A H3A 126.0 . . ? Fe1 C3A H3A 125.6 . . ? C5A C4A C3A 108.0 . . ? C5A C4A Fe1 70.3(3) . . ? C3A C4A Fe1 69.5(3) . . ? C5A C4A H4A 126.0 . . ? C3A C4A H4A 126.0 . . ? Fe1 C4A H4A 125.8 . . ? C1A C5A C4A 108.0 . . ? C1A C5A Fe1 70.0(3) . . ? C4A C5A Fe1 69.2(3) . . ? C1A C5A H5A 126.0 . . ? C4A C5A H5A 126.0 . . ? Fe1 C5A H5A 126.3 . . ? C2B C1B C5B 108.0 . . ? C2B C1B Fe1 70.15(18) . . ? C5B C1B Fe1 68.75(18) . . ? C2B C1B H1B 126.0 . . ? C5B C1B H1B 126.0 . . ? Fe1 C1B H1B 126.7 . . ? C3B C2B C1B 108.0 . . ? C3B C2B Fe1 69.06(17) . . ? C1B C2B Fe1 69.53(18) . . ? C3B C2B H2B 126.0 . . ? C1B C2B H2B 126.0 . . ? Fe1 C2B H2B 127.0 . . ? C2B C3B C4B 108.0 . . ? C2B C3B Fe1 70.51(18) . . ? C4B C3B Fe1 68.82(18) . . ? C2B C3B H3B 126.0 . . ? C4B C3B H3B 126.0 . . ? Fe1 C3B H3B 126.2 . . ? C5B C4B C3B 108.0 . . ? C5B C4B Fe1 69.77(18) . . ? C3B C4B Fe1 70.34(18) . . ? C5B C4B H4B 126.0 . . ? C3B C4B H4B 126.0 . . ? Fe1 C4B H4B 125.5 . . ? C4B C5B C1B 108.0 . . ? C4B C5B Fe1 69.25(18) . . ? C1B C5B Fe1 70.59(18) . . ? C4B C5B H5B 126.0 . . ? C1B C5B H5B 126.0 . . ? Fe1 C5B H5B 125.7 . . ? F11 C6 C7 126.1(2) . . ? F11 C6 C10 124.8(2) . . ? C7 C6 C10 108.9(2) . . ? F11 C6 Fe1 128.28(16) . . ? C7 C6 Fe1 71.75(14) . . ? C10 C6 Fe1 68.89(13) . . ? C6 C7 C8 107.4(2) . . ? C6 C7 Fe1 67.86(13) . . ? C8 C7 Fe1 69.91(14) . . ? C6 C7 H7 126.3 . . ? C8 C7 H7 126.3 . . ? Fe1 C7 H7 127.5 . . ? C9 C8 C7 109.2(2) . . ? C9 C8 Fe1 68.95(14) . . ? C7 C8 Fe1 69.74(13) . . ? C9 C8 H8 125.4 . . ? C7 C8 H8 125.4 . . ? Fe1 C8 H8 127.5 . . ? C8 C9 C10 107.1(2) . . ? C8 C9 Fe1 70.61(14) . . ? C10 C9 Fe1 67.84(13) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? Fe1 C9 H9 126.6 . . ? C6 C10 C9 107.4(2) . . ? C6 C10 S1 126.81(18) . . ? C9 C10 S1 125.64(18) . . ? C6 C10 Fe1 69.33(13) . . ? C9 C10 Fe1 70.60(13) . . ? S1 C10 Fe1 121.59(13) . . ? 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 Fe1 C10 2.003(2) . ? Fe1 C6 2.009(2) . ? Fe1 C4B 2.025(4) . ? Fe1 C5B 2.032(5) . ? Fe1 C9 2.040(2) . ? Fe1 C3A 2.042(6) . ? Fe1 C3B 2.045(4) . ? Fe1 C4A 2.047(6) . ? Fe1 C2A 2.053(7) . ? Fe1 C1B 2.056(5) . ? Fe1 C7 2.060(2) . ? Fe1 C5A 2.061(6) . ? S1 O14 1.404(2) . ? S1 O13 1.408(2) . ? S1 F12 1.5598(19) . ? S1 C10 1.715(2) . ? C1A C5A 1.4200 . ? C1A C2A 1.4200 . ? C1A H1A 0.9500 . ? C2A C3A 1.4200 . ? C2A H2A 0.9500 . ? C3A C4A 1.4200 . ? C3A H3A 0.9500 . ? C4A C5A 1.4200 . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? C1B C2B 1.4200 . ? C1B C5B 1.4200 . ? C1B H1B 0.9500 . ? C2B C3B 1.4200 . ? C2B H2B 0.9500 . ? C3B C4B 1.4200 . ? C3B H3B 0.9500 . ? C4B C5B 1.4200 . ? C4B H4B 0.9500 . ? C5B H5B 0.9500 . ? C6 F11 1.326(3) . ? C6 C7 1.405(3) . ? C6 C10 1.431(3) . ? C7 C8 1.422(4) . ? C7 H7 0.9500 . ? C8 C9 1.418(3) . ? C8 H8 0.9500 . ? C9 C10 1.435(3) . ? C9 H9 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5A C1A C2A C3A 0.0 . . . . ? Fe1 C1A C2A C3A -59.2(2) . . . . ? C5A C1A C2A Fe1 59.2(2) . . . . ? C1A C2A C3A C4A 0.0 . . . . ? Fe1 C2A C3A C4A -59.9(2) . . . . ? C1A C2A C3A Fe1 59.9(2) . . . . ? C2A C3A C4A C5A 0.0 . . . . ? Fe1 C3A C4A C5A -60.0(3) . . . . ? C2A C3A C4A Fe1 60.0(3) . . . . ? C2A C1A C5A C4A 0.0 . . . . ? Fe1 C1A C5A C4A 59.0(3) . . . . ? C2A C1A C5A Fe1 -59.0(3) . . . . ? C3A C4A C5A C1A 0.0 . . . . ? Fe1 C4A C5A C1A -59.5(3) . . . . ? C3A C4A C5A Fe1 59.5(3) . . . . ? C5B C1B C2B C3B 0.0 . . . . ? Fe1 C1B C2B C3B -58.51(17) . . . . ? C5B C1B C2B Fe1 58.51(17) . . . . ? C1B C2B C3B C4B 0.0 . . . . ? Fe1 C2B C3B C4B -58.80(18) . . . . ? C1B C2B C3B Fe1 58.80(17) . . . . ? C2B C3B C4B C5B 0.0 . . . . ? Fe1 C3B C4B C5B -59.85(18) . . . . ? C2B C3B C4B Fe1 59.85(18) . . . . ? C3B C4B C5B C1B 0.0 . . . . ? Fe1 C4B C5B C1B -60.22(18) . . . . ? C3B C4B C5B Fe1 60.22(18) . . . . ? C2B C1B C5B C4B 0.0 . . . . ? Fe1 C1B C5B C4B 59.37(17) . . . . ? C2B C1B C5B Fe1 -59.37(17) . . . . ? F11 C6 C7 C8 -176.5(2) . . . . ? C10 C6 C7 C8 -0.1(3) . . . . ? Fe1 C6 C7 C8 58.93(16) . . . . ? F11 C6 C7 Fe1 124.5(2) . . . . ? C10 C6 C7 Fe1 -59.07(16) . . . . ? C6 C7 C8 C9 0.1(3) . . . . ? Fe1 C7 C8 C9 57.70(17) . . . . ? C6 C7 C8 Fe1 -57.65(16) . . . . ? C7 C8 C9 C10 0.1(3) . . . . ? Fe1 C8 C9 C10 58.23(16) . . . . ? C7 C8 C9 Fe1 -58.18(17) . . . . ? F11 C6 C10 C9 176.6(2) . . . . ? C7 C6 C10 C9 0.2(3) . . . . ? Fe1 C6 C10 C9 -60.66(16) . . . . ? F11 C6 C10 S1 -8.1(3) . . . . ? C7 C6 C10 S1 175.47(18) . . . . ? Fe1 C6 C10 S1 114.64(19) . . . . ? F11 C6 C10 Fe1 -122.7(2) . . . . ? C7 C6 C10 Fe1 60.84(16) . . . . ? C8 C9 C10 C6 -0.1(3) . . . . ? Fe1 C9 C10 C6 59.85(16) . . . . ? C8 C9 C10 S1 -175.51(18) . . . . ? Fe1 C9 C10 S1 -115.52(19) . . . . ? C8 C9 C10 Fe1 -59.99(17) . . . . ? O14 S1 C10 C6 -160.8(2) . . . . ? O13 S1 C10 C6 -22.5(3) . . . . ? F12 S1 C10 C6 87.4(2) . . . . ? O14 S1 C10 C9 13.6(3) . . . . ? O13 S1 C10 C9 152.0(2) . . . . ? F12 S1 C10 C9 -98.2(2) . . . . ? O14 S1 C10 Fe1 -74.1(2) . . . . ? O13 S1 C10 Fe1 64.23(19) . . . . ? F12 S1 C10 Fe1 174.08(14) . . . . ?