#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:40:48 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270122 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708619.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_7708619 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 'C21 H15 F2 Fe N O2 S' _chemical_formula_sum 'C21 H15 F2 Fe N O2 S' _chemical_formula_weight 439.25 _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 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 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 13.8079(7) _cell_length_b 13.8079 _cell_length_c 36.167(2) _cell_measurement_reflns_used 9884 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.4535 _cell_measurement_theta_min 2.2409 _cell_measurement_wavelength 0.710730 _cell_volume 6895.5(5) _computing_cell_refinement 'APEX3 (Bruker, 2015)' _computing_data_collection 'Bruker APEX3 (Bruker, 2015)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics ; 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)' ; _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2021)' _computing_structure_refinement 'SHELXL-2018_3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector '(CMOS) PHOTON 100' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_orient_matrix_UB_11 -0.0613916 _diffrn_orient_matrix_UB_12 0.0354515 _diffrn_orient_matrix_UB_13 -0.0055803 _diffrn_orient_matrix_UB_21 0.0310031 _diffrn_orient_matrix_UB_22 0.0296380 _diffrn_orient_matrix_UB_23 -0.0222522 _diffrn_orient_matrix_UB_31 -0.0225706 _diffrn_orient_matrix_UB_32 -0.0557165 _diffrn_orient_matrix_UB_33 -0.0153875 _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Incoatec microfocus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_unetI/netI 0.0408 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 16891 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.495 _diffrn_reflns_theta_min 2.243 _diffrn_source_current 1.00 _diffrn_source_power 50.0 _diffrn_source_voltage 50.00 _exptl_absorpt_coefficient_mu 1.035 _exptl_absorpt_correction_T_max 0.748 _exptl_absorpt_correction_T_min 0.653 _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 1.692 _exptl_crystal_description prism _exptl_crystal_F_000 3584 _exptl_crystal_size_max 0.570 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.280 _refine_diff_density_max 0.384 _refine_diff_density_min -0.593 _refine_diff_density_rms 0.081 _refine_ls_extinction_coef 0.00050(5) _refine_ls_extinction_method 'SHELXL-2018_3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 258 _refine_ls_number_reflns 3956 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0540 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+44.2373P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1090 _refine_ls_wR_factor_ref 0.1189 _reflns_number_gt 3188 _reflns_number_total 3956 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d1dt03492h2.cif _cod_data_source_block WE13441 _cod_original_cell_volume 6895.5(8) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7708619 _shelx_res_file ; TITL WE13441 [Space group= I4(1)/a] job.res created by SHELXL-2018/3 at 13:22:04 on 26-Feb-2021 CELL 0.71073 13.8079 13.8079 36.1670 90.000 90.000 90.000 ZERR 16.00 0.0007 0.0000 0.0020 0.000 0.000 0.000 LATT 2 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 3/4 - Y, 1/4 + X, 1/4 + Z SYMM 3/4 + Y, 3/4 - X, 3/4 + Z SFAC C H F FE N O S UNIT 336 240 32 16 16 32 16 MERG 2 EXYZ C11A C11B EXYZ C12A C12B EXYZ N13A C13B EXYZ C14A C14B EXYZ C15A C15B EXYZ C16A C16B EADP C11A C11B EADP C12A C12B EADP N13A C13B EADP C14A C14B EADP C15A C15B EADP C16A C16B EXYZ C18A C18B EXYZ C19A C19B EXYZ C20A C20B EXYZ C21A C21B EXYZ C22A N22B EXYZ C23A C23B EADP C18A C18B EADP C19A C19B EADP C20A C20B EADP C21A C21B EADP C22A N22B EADP C23A C23B EADP F17b F24a FMAP 2 PLAN 20 SIZE 0.28 0.36 0.57 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.000000 44.237301 EXTI 0.000498 FVAR 0.13356 0.65537 FE1 4 0.441660 0.498290 0.691738 11.00000 0.01866 0.01806 = 0.04655 0.00280 0.00075 0.00225 C1 1 0.507231 0.631955 0.690865 11.00000 0.03423 0.01483 = 0.05678 0.00143 -0.00376 0.00090 AFIX 43 H1 2 0.574901 0.644370 0.690665 11.00000 -1.20000 AFIX 0 C2 1 0.447643 0.619908 0.659263 11.00000 0.03809 0.01977 = 0.04194 0.00612 0.00493 0.00850 AFIX 43 H2 2 0.468326 0.622439 0.634230 11.00000 -1.20000 AFIX 0 C3 1 0.351189 0.603325 0.671771 11.00000 0.02729 0.02950 = 0.04424 0.00054 -0.00501 0.01352 AFIX 43 H3 2 0.295965 0.593150 0.656593 11.00000 -1.20000 AFIX 0 C4 1 0.352562 0.604764 0.711030 11.00000 0.03691 0.03191 = 0.04197 0.00129 0.00526 0.01429 AFIX 43 H4 2 0.298200 0.595510 0.726738 11.00000 -1.20000 AFIX 0 C5 1 0.448638 0.622319 0.722739 11.00000 0.04468 0.02724 = 0.03923 -0.00211 -0.00611 0.00866 AFIX 43 H5 2 0.470090 0.626850 0.747637 11.00000 -1.20000 AFIX 0 C6 1 0.484346 0.386402 0.724754 11.00000 0.02297 0.01906 = 0.05647 0.00959 0.00241 0.00064 C7 1 0.543617 0.395365 0.691917 11.00000 0.01978 0.01657 = 0.04924 0.00121 0.00034 0.00146 C8 1 0.482450 0.384597 0.659081 11.00000 0.02185 0.01707 = 0.04971 0.00066 -0.00202 -0.00050 C9 1 0.387219 0.369258 0.672993 11.00000 0.02144 0.02597 = 0.06115 0.00029 -0.00513 -0.00624 AFIX 43 H9 2 0.331241 0.359757 0.658159 11.00000 -1.20000 AFIX 0 C10 1 0.388025 0.370210 0.712028 11.00000 0.02094 0.02595 = 0.06450 0.01465 0.00367 -0.00515 AFIX 43 H10 2 0.332949 0.361428 0.727409 11.00000 -1.20000 AFIX 0 PART 1 C11A 1 0.510204 0.388849 0.764368 21.00000 0.02418 0.02068 = 0.05040 0.00696 0.00653 -0.00147 C12A 1 0.447711 0.432883 0.789641 21.00000 0.03063 0.02995 = 0.06843 0.00861 0.01760 0.00262 AFIX 43 H12A 2 0.390994 0.463944 0.780671 21.00000 -1.20000 AFIX 0 N13A 5 0.465256 0.432864 0.826779 21.00000 0.05795 0.03806 = 0.05847 0.00868 0.02688 0.00341 C14A 1 0.547153 0.388324 0.838596 21.00000 0.05528 0.03668 = 0.04381 0.00269 0.00504 -0.00387 AFIX 43 H14A 2 0.560804 0.388881 0.864340 21.00000 -1.20000 AFIX 0 C15A 1 0.611298 0.342616 0.815610 21.00000 0.03541 0.03704 = 0.04897 0.00884 0.00046 0.00271 AFIX 43 H15A 2 0.667478 0.311828 0.825189 21.00000 -1.20000 AFIX 0 C16A 1 0.592361 0.342442 0.778463 21.00000 0.02699 0.02579 = 0.04846 0.00481 0.00645 -0.00046 AFIX 43 H16A 2 0.635514 0.310431 0.762057 21.00000 -1.20000 AFIX 0 PART 2 C11B 1 0.510204 0.388849 0.764368 -21.00000 0.02418 0.02068 = 0.05040 0.00696 0.00653 -0.00147 C12B 1 0.447711 0.432883 0.789641 -21.00000 0.03063 0.02995 = 0.06843 0.00861 0.01760 0.00262 AFIX 43 H12B 2 0.390994 0.463944 0.780671 -21.00000 -1.20000 AFIX 0 C13B 1 0.465256 0.432864 0.826779 -21.00000 0.05795 0.03806 = 0.05847 0.00868 0.02688 0.00341 AFIX 43 H13B 2 0.421884 0.462819 0.843661 -21.00000 -1.20000 AFIX 0 C14B 1 0.547153 0.388324 0.838596 -21.00000 0.05528 0.03668 = 0.04381 0.00269 0.00504 -0.00387 C15B 1 0.611298 0.342616 0.815610 -21.00000 0.03541 0.03704 = 0.04897 0.00884 0.00046 0.00271 AFIX 43 H15B 2 0.667478 0.311828 0.825189 -21.00000 -1.20000 AFIX 0 C16B 1 0.592361 0.342442 0.778463 -21.00000 0.02699 0.02579 = 0.04846 0.00481 0.00645 -0.00046 AFIX 43 H16B 2 0.635514 0.310431 0.762057 -21.00000 -1.20000 AFIX 0 F17B 3 0.558443 0.395013 0.870874 -21.00000 0.04056 0.04955 = 0.02200 -0.00441 -0.00301 0.00033 PART 1 C18A 1 0.504958 0.387385 0.619321 21.00000 0.02331 0.01577 = 0.05232 -0.00349 -0.00513 -0.00188 C19A 1 0.587114 0.344428 0.603985 21.00000 0.02470 0.01890 = 0.05380 -0.00155 -0.00540 0.00107 AFIX 43 H19A 2 0.633065 0.313793 0.619650 21.00000 -1.20000 AFIX 0 C20A 1 0.602220 0.346011 0.566384 21.00000 0.02706 0.02511 = 0.05352 -0.00595 -0.00093 0.00325 AFIX 43 H20A 2 0.658460 0.317313 0.555949 21.00000 -1.20000 AFIX 0 C21A 1 0.534550 0.389790 0.544294 21.00000 0.03310 0.02906 = 0.04288 -0.00519 -0.00374 -0.00479 C22A 1 0.451897 0.431273 0.557571 21.00000 0.02699 0.03024 = 0.04976 -0.00299 -0.01104 -0.00071 AFIX 43 H22A 2 0.405639 0.459785 0.541459 21.00000 -1.20000 AFIX 0 C23A 1 0.438251 0.430115 0.595350 21.00000 0.02316 0.02616 = 0.05711 -0.00433 -0.00824 0.00079 AFIX 43 H23A 2 0.381726 0.459291 0.605359 21.00000 -1.20000 AFIX 0 F24A 3 0.550900 0.394356 0.509641 21.00000 0.04056 0.04955 = 0.02200 -0.00441 -0.00301 0.00033 PART 2 C18B 1 0.504958 0.387385 0.619321 -21.00000 0.02331 0.01577 = 0.05232 -0.00349 -0.00513 -0.00188 C19B 1 0.587114 0.344428 0.603985 -21.00000 0.02470 0.01890 = 0.05380 -0.00155 -0.00540 0.00107 AFIX 43 H19B 2 0.633065 0.313793 0.619650 -21.00000 -1.20000 AFIX 0 C20B 1 0.602220 0.346011 0.566384 -21.00000 0.02706 0.02511 = 0.05352 -0.00595 -0.00093 0.00325 AFIX 43 H20B 2 0.658460 0.317313 0.555949 -21.00000 -1.20000 AFIX 0 C21B 1 0.534550 0.389790 0.544294 -21.00000 0.03310 0.02906 = 0.04288 -0.00519 -0.00374 -0.00479 AFIX 43 H21B 2 0.545762 0.391343 0.518385 -21.00000 -1.20000 AFIX 0 N22B 5 0.451897 0.431273 0.557571 -21.00000 0.02699 0.03024 = 0.04976 -0.00299 -0.01104 -0.00071 C23B 1 0.438251 0.430115 0.595350 -21.00000 0.02316 0.02616 = 0.05711 -0.00433 -0.00824 0.00079 AFIX 43 H23B 2 0.381726 0.459291 0.605359 -21.00000 -1.20000 AFIX 0 PART 0 S1 7 0.662450 0.434468 0.691475 11.00000 0.01751 0.02117 = 0.04481 0.00275 -0.00115 -0.00181 O25 6 0.688114 0.479870 0.725221 11.00000 0.02562 0.03477 = 0.04584 -0.00466 -0.00168 -0.00944 O26 6 0.688274 0.477827 0.657374 11.00000 0.02575 0.03437 = 0.04584 0.00661 0.00238 -0.00982 F27 3 0.718034 0.335146 0.692117 11.00000 0.02236 0.02692 = 0.07193 0.00271 0.00112 0.00706 HKLF 4 REM WE13441 [Space group= I4(1)/a] REM wR2 = 0.1189, GooF = S = 1.078, Restrained GooF = 1.078 for all data REM R1 = 0.0540 for 3188 Fo > 4sig(Fo) and 0.0703 for all 3956 data REM 258 parameters refined using 0 restraints END WGHT 0.0000 44.2358 REM Highest difference peak 0.384, deepest hole -0.593, 1-sigma level 0.081 Q1 1 0.6097 0.4062 0.8622 11.00000 0.05 0.38 Q2 1 0.6094 0.3955 0.8397 11.00000 0.05 0.34 Q3 1 0.3818 0.3901 0.8104 11.00000 0.05 0.33 Q4 1 0.4932 0.4261 0.7891 11.00000 0.05 0.33 Q5 1 0.3580 0.5562 0.6960 11.00000 0.05 0.32 Q6 1 0.4487 0.3917 0.8040 11.00000 0.05 0.32 Q7 1 0.3897 0.3964 0.6940 11.00000 0.05 0.32 Q8 1 0.6486 0.3485 0.8151 11.00000 0.05 0.31 Q9 1 0.4843 0.3891 0.6401 11.00000 0.05 0.31 Q10 1 0.4204 0.4779 0.7295 11.00000 0.05 0.30 Q11 1 0.5239 0.4030 0.6705 11.00000 0.05 0.30 Q12 1 0.4751 0.5315 0.7238 11.00000 0.05 0.30 Q13 1 0.5893 0.3438 0.8041 11.00000 0.05 0.29 Q14 1 0.4102 0.4557 0.7233 11.00000 0.05 0.29 Q15 1 0.6712 0.5085 0.7099 11.00000 0.05 0.28 Q16 1 0.5826 0.3593 0.5525 11.00000 0.05 0.28 Q17 1 0.4699 0.6080 0.6996 11.00000 0.05 0.28 Q18 1 0.5893 0.3630 0.5824 11.00000 0.05 0.28 Q19 1 0.5142 0.4285 0.8231 11.00000 0.05 0.27 Q20 1 0.4201 0.5508 0.7237 11.00000 0.05 0.26 ; _shelx_res_checksum 57635 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 Fe1 Fe 0.44166(3) 0.49829(3) 0.69174(2) 0.02776(15) Uani 1 1 d . . . . . C1 C 0.5072(3) 0.6320(2) 0.69087(12) 0.0353(8) Uani 1 1 d . . . . . H1 H 0.574901 0.644370 0.690665 0.042 Uiso 1 1 calc R U . . . C2 C 0.4476(3) 0.6199(2) 0.65926(11) 0.0333(8) Uani 1 1 d . . . . . H2 H 0.468326 0.622439 0.634230 0.040 Uiso 1 1 calc R U . . . C3 C 0.3512(3) 0.6033(3) 0.67177(11) 0.0337(8) Uani 1 1 d . . . . . H3 H 0.295965 0.593150 0.656593 0.040 Uiso 1 1 calc R U . . . C4 C 0.3526(3) 0.6048(3) 0.71103(11) 0.0369(8) Uani 1 1 d . . . . . H4 H 0.298200 0.595510 0.726738 0.044 Uiso 1 1 calc R U . . . C5 C 0.4486(3) 0.6223(3) 0.72274(11) 0.0371(8) Uani 1 1 d . . . . . H5 H 0.470090 0.626850 0.747637 0.044 Uiso 1 1 calc R U . . . C6 C 0.4843(2) 0.3864(2) 0.72475(11) 0.0328(8) Uani 1 1 d . . . . . C7 C 0.5436(2) 0.3954(2) 0.69192(11) 0.0285(7) Uani 1 1 d . . . . . C8 C 0.4825(2) 0.3846(2) 0.65908(11) 0.0295(7) Uani 1 1 d . . . . . C9 C 0.3872(2) 0.3693(2) 0.67299(12) 0.0362(9) Uani 1 1 d . . . . . H9 H 0.331241 0.359757 0.658159 0.043 Uiso 1 1 calc R U . . . C10 C 0.3880(2) 0.3702(2) 0.71203(12) 0.0371(9) Uani 1 1 d . . . . . H10 H 0.332949 0.361428 0.727409 0.045 Uiso 1 1 calc R U . . . C11A C 0.5102(2) 0.3888(2) 0.76437(11) 0.0318(8) Uani 0.655(4) 1 d . . P A 1 C12A C 0.4477(3) 0.4329(3) 0.78964(13) 0.0430(10) Uani 0.655(4) 1 d . . P A 1 H12A H 0.390994 0.463944 0.780671 0.052 Uiso 0.655(4) 1 calc R U P A 1 N13A N 0.4653(3) 0.4329(3) 0.82678(12) 0.0515(10) Uani 0.655(4) 1 d . . P A 1 C14A C 0.5472(3) 0.3883(3) 0.83860(13) 0.0453(10) Uani 0.655(4) 1 d . . P A 1 H14A H 0.560804 0.388881 0.864340 0.054 Uiso 0.655(4) 1 calc R U P A 1 C15A C 0.6113(3) 0.3426(3) 0.81561(12) 0.0405(9) Uani 0.655(4) 1 d . . P A 1 H15A H 0.667478 0.311828 0.825189 0.049 Uiso 0.655(4) 1 calc R U P A 1 C16A C 0.5924(3) 0.3424(2) 0.77846(11) 0.0337(8) Uani 0.655(4) 1 d . . P A 1 H16A H 0.635514 0.310431 0.762057 0.040 Uiso 0.655(4) 1 calc R U P A 1 C11B C 0.5102(2) 0.3888(2) 0.76437(11) 0.0318(8) Uani 0.345(4) 1 d . . P A 2 C12B C 0.4477(3) 0.4329(3) 0.78964(13) 0.0430(10) Uani 0.345(4) 1 d . . P A 2 H12B H 0.390994 0.463944 0.780671 0.052 Uiso 0.345(4) 1 calc R U P A 2 C13B C 0.4653(3) 0.4329(3) 0.82678(12) 0.0515(10) Uani 0.345(4) 1 d . . P A 2 H13B H 0.421884 0.462819 0.843661 0.062 Uiso 0.345(4) 1 calc R U P A 2 C14B C 0.5472(3) 0.3883(3) 0.83860(13) 0.0453(10) Uani 0.345(4) 1 d . . P A 2 C15B C 0.6113(3) 0.3426(3) 0.81561(12) 0.0405(9) Uani 0.345(4) 1 d . . P A 2 H15B H 0.667478 0.311828 0.825189 0.049 Uiso 0.345(4) 1 calc R U P A 2 C16B C 0.5924(3) 0.3424(2) 0.77846(11) 0.0337(8) Uani 0.345(4) 1 d . . P A 2 H16B H 0.635514 0.310431 0.762057 0.040 Uiso 0.345(4) 1 calc R U P A 2 F17B F 0.5584(5) 0.3950(5) 0.87087(16) 0.0374(7) Uani 0.345(4) 1 d . . P A 2 C18A C 0.5050(2) 0.3874(2) 0.61932(11) 0.0305(8) Uani 0.655(4) 1 d . . P A 1 C19A C 0.5871(2) 0.3444(2) 0.60398(11) 0.0325(8) Uani 0.655(4) 1 d . . P A 1 H19A H 0.633065 0.313793 0.619650 0.039 Uiso 0.655(4) 1 calc R U P A 1 C20A C 0.6022(3) 0.3460(2) 0.56638(11) 0.0352(9) Uani 0.655(4) 1 d . . P A 1 H20A H 0.658460 0.317313 0.555949 0.042 Uiso 0.655(4) 1 calc R U P A 1 C21A C 0.5345(3) 0.3898(3) 0.54429(11) 0.0350(8) Uani 0.655(4) 1 d . . P A 1 C22A C 0.4519(2) 0.4313(2) 0.55757(11) 0.0357(8) Uani 0.655(4) 1 d . . P A 1 H22A H 0.405639 0.459785 0.541459 0.043 Uiso 0.655(4) 1 calc R U P A 1 C23A C 0.4383(2) 0.4301(3) 0.59535(12) 0.0355(8) Uani 0.655(4) 1 d . . P A 1 H23A H 0.381726 0.459291 0.605359 0.043 Uiso 0.655(4) 1 calc R U P A 1 F24A F 0.5509(2) 0.3944(3) 0.50964(8) 0.0374(7) Uani 0.655(4) 1 d . . P A 1 C18B C 0.5050(2) 0.3874(2) 0.61932(11) 0.0305(8) Uani 0.345(4) 1 d . . P A 2 C19B C 0.5871(2) 0.3444(2) 0.60398(11) 0.0325(8) Uani 0.345(4) 1 d . . P A 2 H19B H 0.633065 0.313793 0.619650 0.039 Uiso 0.345(4) 1 calc R U P A 2 C20B C 0.6022(3) 0.3460(2) 0.56638(11) 0.0352(9) Uani 0.345(4) 1 d . . P A 2 H20B H 0.658460 0.317313 0.555949 0.042 Uiso 0.345(4) 1 calc R U P A 2 C21B C 0.5345(3) 0.3898(3) 0.54429(11) 0.0350(8) Uani 0.345(4) 1 d . . P A 2 H21B H 0.545762 0.391343 0.518385 0.042 Uiso 0.345(4) 1 calc R U P A 2 N22B N 0.4519(2) 0.4313(2) 0.55757(11) 0.0357(8) Uani 0.345(4) 1 d . . P A 2 C23B C 0.4383(2) 0.4301(3) 0.59535(12) 0.0355(8) Uani 0.345(4) 1 d . . P A 2 H23B H 0.381726 0.459291 0.605359 0.043 Uiso 0.345(4) 1 calc R U P A 2 S1 S 0.66245(5) 0.43447(6) 0.69148(3) 0.0278(2) Uani 1 1 d . . . . . O25 O 0.68811(17) 0.47987(18) 0.72522(8) 0.0354(6) Uani 1 1 d . . . . . O26 O 0.68827(17) 0.47783(18) 0.65737(8) 0.0353(6) Uani 1 1 d . . . . . F27 F 0.71803(14) 0.33515(14) 0.69212(7) 0.0404(5) 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 0.0187(2) 0.0181(2) 0.0466(3) 0.0028(2) 0.0008(2) 0.00225(16) C1 0.0342(18) 0.0148(15) 0.057(2) 0.0014(15) -0.0038(17) 0.0009(13) C2 0.0381(19) 0.0198(16) 0.042(2) 0.0061(14) 0.0049(16) 0.0085(13) C3 0.0273(17) 0.0295(17) 0.044(2) 0.0005(15) -0.0050(15) 0.0135(13) C4 0.037(2) 0.0319(18) 0.042(2) 0.0013(16) 0.0053(17) 0.0143(15) C5 0.045(2) 0.0272(18) 0.039(2) -0.0021(15) -0.0061(17) 0.0087(15) C6 0.0230(16) 0.0191(15) 0.056(2) 0.0096(15) 0.0024(15) 0.0006(12) C7 0.0198(15) 0.0166(14) 0.049(2) 0.0012(14) 0.0003(14) 0.0015(11) C8 0.0218(15) 0.0171(15) 0.050(2) 0.0007(14) -0.0020(14) -0.0005(11) C9 0.0214(16) 0.0260(17) 0.061(3) 0.0003(17) -0.0051(16) -0.0062(13) C10 0.0209(16) 0.0260(17) 0.064(3) 0.0146(17) 0.0037(16) -0.0052(13) C11A 0.0242(16) 0.0207(16) 0.050(2) 0.0070(15) 0.0065(15) -0.0015(12) C12A 0.0306(19) 0.0300(19) 0.068(3) 0.0086(19) 0.0176(19) 0.0026(14) N13A 0.058(2) 0.038(2) 0.058(3) 0.0087(18) 0.027(2) 0.0034(17) C14A 0.055(3) 0.037(2) 0.044(2) 0.0027(18) 0.005(2) -0.0039(18) C15A 0.035(2) 0.037(2) 0.049(3) 0.0088(17) 0.0005(17) 0.0027(15) C16A 0.0270(17) 0.0258(17) 0.048(2) 0.0048(16) 0.0064(16) -0.0005(13) C11B 0.0242(16) 0.0207(16) 0.050(2) 0.0070(15) 0.0065(15) -0.0015(12) C12B 0.0306(19) 0.0300(19) 0.068(3) 0.0086(19) 0.0176(19) 0.0026(14) C13B 0.058(2) 0.038(2) 0.058(3) 0.0087(18) 0.027(2) 0.0034(17) C14B 0.055(3) 0.037(2) 0.044(2) 0.0027(18) 0.005(2) -0.0039(18) C15B 0.035(2) 0.037(2) 0.049(3) 0.0088(17) 0.0005(17) 0.0027(15) C16B 0.0270(17) 0.0258(17) 0.048(2) 0.0048(16) 0.0064(16) -0.0005(13) F17B 0.0406(16) 0.0496(17) 0.0220(14) -0.0044(13) -0.0030(12) 0.0003(13) C18A 0.0233(16) 0.0158(14) 0.052(2) -0.0035(14) -0.0051(15) -0.0019(11) C19A 0.0247(16) 0.0189(15) 0.054(2) -0.0015(15) -0.0054(15) 0.0011(12) C20A 0.0271(17) 0.0251(17) 0.054(3) -0.0059(16) -0.0009(16) 0.0032(13) C21A 0.0331(19) 0.0291(18) 0.043(2) -0.0052(16) -0.0037(16) -0.0048(14) C22A 0.0270(16) 0.0302(17) 0.050(2) -0.0030(16) -0.0110(15) -0.0007(13) C23A 0.0232(16) 0.0262(17) 0.057(3) -0.0043(16) -0.0082(16) 0.0008(13) F24A 0.0406(16) 0.0496(17) 0.0220(14) -0.0044(13) -0.0030(12) 0.0003(13) C18B 0.0233(16) 0.0158(14) 0.052(2) -0.0035(14) -0.0051(15) -0.0019(11) C19B 0.0247(16) 0.0189(15) 0.054(2) -0.0015(15) -0.0054(15) 0.0011(12) C20B 0.0271(17) 0.0251(17) 0.054(3) -0.0059(16) -0.0009(16) 0.0032(13) C21B 0.0331(19) 0.0291(18) 0.043(2) -0.0052(16) -0.0037(16) -0.0048(14) N22B 0.0270(16) 0.0302(17) 0.050(2) -0.0030(16) -0.0110(15) -0.0007(13) C23B 0.0232(16) 0.0262(17) 0.057(3) -0.0043(16) -0.0082(16) 0.0008(13) S1 0.0175(4) 0.0212(4) 0.0448(5) 0.0028(3) -0.0012(3) -0.0018(3) O25 0.0256(12) 0.0348(13) 0.0458(16) -0.0047(11) -0.0017(11) -0.0094(10) O26 0.0257(12) 0.0344(13) 0.0458(16) 0.0066(12) 0.0024(11) -0.0098(10) F27 0.0224(10) 0.0269(10) 0.0719(16) 0.0027(10) 0.0011(10) 0.0071(8) 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' 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' 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 C7 Fe1 C6 41.98(14) . . ? C7 Fe1 C4 159.27(16) . . ? C6 Fe1 C4 121.33(16) . . ? C7 Fe1 C8 42.46(14) . . ? C6 Fe1 C8 71.15(15) . . ? C4 Fe1 C8 156.55(15) . . ? C7 Fe1 C3 159.15(16) . . ? C6 Fe1 C3 156.94(15) . . ? C4 Fe1 C3 40.68(15) . . ? C8 Fe1 C3 120.59(15) . . ? C7 Fe1 C9 68.99(14) . . ? C6 Fe1 C9 68.97(16) . . ? C4 Fe1 C9 121.23(16) . . ? C8 Fe1 C9 40.71(14) . . ? C3 Fe1 C9 106.00(15) . . ? C7 Fe1 C5 123.98(15) . . ? C6 Fe1 C5 107.40(16) . . ? C4 Fe1 C5 40.44(16) . . ? C8 Fe1 C5 160.94(15) . . ? C3 Fe1 C5 68.25(15) . . ? C9 Fe1 C5 157.65(16) . . ? C7 Fe1 C2 123.72(15) . . ? C6 Fe1 C2 160.71(14) . . ? C4 Fe1 C2 68.29(15) . . ? C8 Fe1 C2 106.67(15) . . ? C3 Fe1 C2 40.71(14) . . ? C9 Fe1 C2 122.50(16) . . ? C5 Fe1 C2 68.11(16) . . ? C7 Fe1 C10 68.94(14) . . ? C6 Fe1 C10 40.75(14) . . ? C4 Fe1 C10 106.32(16) . . ? C8 Fe1 C10 69.16(16) . . ? C3 Fe1 C10 121.10(15) . . ? C9 Fe1 C10 40.26(16) . . ? C5 Fe1 C10 122.77(17) . . ? C2 Fe1 C10 157.61(16) . . ? C7 Fe1 C1 109.14(14) . . ? C6 Fe1 C1 124.17(15) . . ? C4 Fe1 C1 67.91(16) . . ? C8 Fe1 C1 124.01(15) . . ? C3 Fe1 C1 68.10(15) . . ? C9 Fe1 C1 159.55(17) . . ? C5 Fe1 C1 40.31(16) . . ? C2 Fe1 C1 40.40(15) . . ? C10 Fe1 C1 159.66(17) . . ? C5 C1 C2 108.3(3) . . ? C5 C1 Fe1 69.6(2) . . ? C2 C1 Fe1 69.6(2) . . ? C5 C1 H1 125.9 . . ? C2 C1 H1 125.9 . . ? Fe1 C1 H1 126.5 . . ? C1 C2 C3 107.8(3) . . ? C1 C2 Fe1 70.0(2) . . ? C3 C2 Fe1 69.5(2) . . ? C1 C2 H2 126.1 . . ? C3 C2 H2 126.1 . . ? Fe1 C2 H2 126.0 . . ? C4 C3 C2 107.6(3) . . ? C4 C3 Fe1 69.4(2) . . ? C2 C3 Fe1 69.84(19) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Fe1 C3 H3 126.1 . . ? C5 C4 C3 108.3(3) . . ? C5 C4 Fe1 70.1(2) . . ? C3 C4 Fe1 69.9(2) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Fe1 C4 H4 125.7 . . ? C4 C5 C1 108.0(4) . . ? C4 C5 Fe1 69.4(2) . . ? C1 C5 Fe1 70.1(2) . . ? C4 C5 H5 126.0 . . ? C1 C5 H5 126.0 . . ? Fe1 C5 H5 126.0 . . ? C10 C6 C7 106.0(3) . . ? C10 C6 C11B 122.9(3) . . ? C7 C6 C11B 131.1(3) . . ? C10 C6 C11A 122.9(3) . . ? C7 C6 C11A 131.1(3) . . ? C10 C6 Fe1 70.1(2) . . ? C7 C6 Fe1 67.56(19) . . ? C11B C6 Fe1 128.3(2) . . ? C11A C6 Fe1 128.3(2) . . ? C6 C7 C8 109.3(3) . . ? C6 C7 S1 124.8(3) . . ? C8 C7 S1 124.9(3) . . ? C6 C7 Fe1 70.46(18) . . ? C8 C7 Fe1 70.35(18) . . ? S1 C7 Fe1 116.51(16) . . ? C9 C8 C7 105.1(3) . . ? C9 C8 C18B 123.0(3) . . ? C7 C8 C18B 131.9(3) . . ? C9 C8 C18A 123.0(3) . . ? C7 C8 C18A 131.9(3) . . ? C9 C8 Fe1 69.8(2) . . ? C7 C8 Fe1 67.19(19) . . ? C18B C8 Fe1 127.1(2) . . ? C18A C8 Fe1 127.1(2) . . ? C10 C9 C8 110.2(3) . . ? C10 C9 Fe1 70.0(2) . . ? C8 C9 Fe1 69.44(19) . . ? C10 C9 H9 124.9 . . ? C8 C9 H9 124.9 . . ? Fe1 C9 H9 127.3 . . ? C9 C10 C6 109.4(3) . . ? C9 C10 Fe1 69.7(2) . . ? C6 C10 Fe1 69.12(19) . . ? C9 C10 H10 125.3 . . ? C6 C10 H10 125.3 . . ? Fe1 C10 H10 127.4 . . ? C12A C11A C16A 117.5(4) . . ? C12A C11A C6 119.7(3) . . ? C16A C11A C6 122.6(3) . . ? N13A C12A C11A 122.3(4) . . ? N13A C12A H12A 118.8 . . ? C11A C12A H12A 118.8 . . ? C14A N13A C12A 117.3(4) . . ? N13A C14A C15A 123.9(4) . . ? N13A C14A H14A 118.1 . . ? C15A C14A H14A 118.1 . . ? C16A C15A C14A 118.2(4) . . ? C16A C15A H15A 120.9 . . ? C14A C15A H15A 120.9 . . ? C15A C16A C11A 120.8(4) . . ? C15A C16A H16A 119.6 . . ? C11A C16A H16A 119.6 . . ? C12B C11B C16B 117.5(4) . . ? C12B C11B C6 119.7(3) . . ? C16B C11B C6 122.6(3) . . ? C13B C12B C11B 122.3(4) . . ? C13B C12B H12B 118.8 . . ? C11B C12B H12B 118.8 . . ? C14B C13B C12B 117.3(4) . . ? C14B C13B H13B 121.4 . . ? C12B C13B H13B 121.4 . . ? F17B C14B C13B 112.7(5) . . ? F17B C14B C15B 123.4(5) . . ? C13B C14B C15B 123.9(4) . . ? C16B C15B C14B 118.2(4) . . ? C16B C15B H15B 120.9 . . ? C14B C15B H15B 120.9 . . ? C15B C16B C11B 120.8(4) . . ? C15B C16B H16B 119.6 . . ? C11B C16B H16B 119.6 . . ? C19A C18A C23A 118.0(4) . . ? C19A C18A C8 123.3(3) . . ? C23A C18A C8 118.6(3) . . ? C20A C19A C18A 120.6(3) . . ? C20A C19A H19A 119.7 . . ? C18A C19A H19A 119.7 . . ? C21A C20A C19A 118.7(3) . . ? C21A C20A H20A 120.7 . . ? C19A C20A H20A 120.7 . . ? F24A C21A C22A 118.3(4) . . ? F24A C21A C20A 118.3(4) . . ? C22A C21A C20A 123.4(4) . . ? C21A C22A C23A 117.3(3) . . ? C21A C22A H22A 121.4 . . ? C23A C22A H22A 121.4 . . ? C22A C23A C18A 122.0(3) . . ? C22A C23A H23A 119.0 . . ? C18A C23A H23A 119.0 . . ? C19B C18B C23B 118.0(4) . . ? C19B C18B C8 123.3(3) . . ? C23B C18B C8 118.6(3) . . ? C20B C19B C18B 120.6(3) . . ? C20B C19B H19B 119.7 . . ? C18B C19B H19B 119.7 . . ? C21B C20B C19B 118.7(3) . . ? C21B C20B H20B 120.7 . . ? C19B C20B H20B 120.7 . . ? N22B C21B C20B 123.4(4) . . ? N22B C21B H21B 118.3 . . ? C20B C21B H21B 118.3 . . ? C21B N22B C23B 117.3(3) . . ? N22B C23B C18B 122.0(3) . . ? N22B C23B H23B 119.0 . . ? C18B C23B H23B 119.0 . . ? O26 S1 O25 120.00(16) . . ? O26 S1 F27 104.99(15) . . ? O25 S1 F27 104.55(15) . . ? O26 S1 C7 112.29(17) . . ? O25 S1 C7 111.58(17) . . ? F27 S1 C7 101.01(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 C7 2.000(3) . ? Fe1 C6 2.040(3) . ? Fe1 C4 2.040(3) . ? Fe1 C8 2.044(3) . ? Fe1 C3 2.046(3) . ? Fe1 C9 2.049(4) . ? Fe1 C5 2.049(4) . ? Fe1 C2 2.051(3) . ? Fe1 C10 2.053(3) . ? Fe1 C1 2.056(3) . ? C1 C5 1.415(6) . ? C1 C2 1.418(5) . ? C1 H1 0.9500 . ? C2 C3 1.425(5) . ? C2 H2 0.9500 . ? C3 C4 1.420(5) . ? C3 H3 0.9500 . ? C4 C5 1.413(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.425(5) . ? C6 C7 1.448(5) . ? C6 C11B 1.477(6) . ? C6 C11A 1.477(6) . ? C7 C8 1.465(5) . ? C7 S1 1.727(3) . ? C8 C9 1.424(5) . ? C8 C18B 1.472(5) . ? C8 C18A 1.472(5) . ? C9 C10 1.412(6) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11A C12A 1.396(5) . ? C11A C16A 1.399(5) . ? C12A N13A 1.365(6) . ? C12A H12A 0.9500 . ? N13A C14A 1.356(6) . ? C14A C15A 1.369(6) . ? C14A H14A 0.9500 . ? C15A C16A 1.369(6) . ? C15A H15A 0.9500 . ? C16A H16A 0.9500 . ? C11B C12B 1.396(5) . ? C11B C16B 1.399(5) . ? C12B C13B 1.365(6) . ? C12B H12B 0.9500 . ? C13B C14B 1.356(6) . ? C13B H13B 0.9500 . ? C14B F17B 1.181(7) . ? C14B C15B 1.369(6) . ? C15B C16B 1.369(6) . ? C15B H15B 0.9500 . ? C16B H16B 0.9500 . ? C18A C19A 1.395(5) . ? C18A C23A 1.396(5) . ? C19A C20A 1.376(6) . ? C19A H19A 0.9500 . ? C20A C21A 1.370(5) . ? C20A H20A 0.9500 . ? C21A F24A 1.275(5) . ? C21A C22A 1.364(5) . ? C22A C23A 1.379(5) . ? C22A H22A 0.9500 . ? C23A H23A 0.9500 . ? C18B C19B 1.395(5) . ? C18B C23B 1.396(5) . ? C19B C20B 1.376(6) . ? C19B H19B 0.9500 . ? C20B C21B 1.370(5) . ? C20B H20B 0.9500 . ? C21B N22B 1.364(5) . ? C21B H21B 0.9500 . ? N22B C23B 1.379(5) . ? C23B H23B 0.9500 . ? S1 O26 1.417(3) . ? S1 O25 1.417(3) . ? S1 F27 1.572(2) . ? 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 C5 C1 C2 C3 0.4(4) . . . . ? Fe1 C1 C2 C3 59.4(2) . . . . ? C5 C1 C2 Fe1 -59.0(2) . . . . ? C1 C2 C3 C4 -0.3(4) . . . . ? Fe1 C2 C3 C4 59.4(2) . . . . ? C1 C2 C3 Fe1 -59.7(2) . . . . ? C2 C3 C4 C5 0.2(4) . . . . ? Fe1 C3 C4 C5 59.8(2) . . . . ? C2 C3 C4 Fe1 -59.6(2) . . . . ? C3 C4 C5 C1 0.1(4) . . . . ? Fe1 C4 C5 C1 59.7(2) . . . . ? C3 C4 C5 Fe1 -59.7(2) . . . . ? C2 C1 C5 C4 -0.3(4) . . . . ? Fe1 C1 C5 C4 -59.3(2) . . . . ? C2 C1 C5 Fe1 59.0(2) . . . . ? C10 C6 C7 C8 0.1(4) . . . . ? C11B C6 C7 C8 178.1(3) . . . . ? C11A C6 C7 C8 178.1(3) . . . . ? Fe1 C6 C7 C8 -59.8(2) . . . . ? C10 C6 C7 S1 169.2(2) . . . . ? C11B C6 C7 S1 -12.8(5) . . . . ? C11A C6 C7 S1 -12.8(5) . . . . ? Fe1 C6 C7 S1 109.3(2) . . . . ? C10 C6 C7 Fe1 59.9(2) . . . . ? C11B C6 C7 Fe1 -122.0(4) . . . . ? C11A C6 C7 Fe1 -122.0(4) . . . . ? C6 C7 C8 C9 0.0(4) . . . . ? S1 C7 C8 C9 -169.1(2) . . . . ? Fe1 C7 C8 C9 -59.9(2) . . . . ? C6 C7 C8 C18B 180.0(3) . . . . ? S1 C7 C8 C18B 10.9(5) . . . . ? Fe1 C7 C8 C18B 120.1(4) . . . . ? C6 C7 C8 C18A 180.0(3) . . . . ? S1 C7 C8 C18A 10.9(5) . . . . ? Fe1 C7 C8 C18A 120.1(4) . . . . ? C6 C7 C8 Fe1 59.9(2) . . . . ? S1 C7 C8 Fe1 -109.2(2) . . . . ? C7 C8 C9 C10 0.0(4) . . . . ? C18B C8 C9 C10 180.0(3) . . . . ? C18A C8 C9 C10 180.0(3) . . . . ? Fe1 C8 C9 C10 -58.2(3) . . . . ? C7 C8 C9 Fe1 58.2(2) . . . . ? C18B C8 C9 Fe1 -121.8(3) . . . . ? C18A C8 C9 Fe1 -121.8(3) . . . . ? C8 C9 C10 C6 0.1(4) . . . . ? Fe1 C9 C10 C6 -57.8(2) . . . . ? C8 C9 C10 Fe1 57.9(2) . . . . ? C7 C6 C10 C9 -0.1(4) . . . . ? C11B C6 C10 C9 -178.3(3) . . . . ? C11A C6 C10 C9 -178.3(3) . . . . ? Fe1 C6 C10 C9 58.2(2) . . . . ? C7 C6 C10 Fe1 -58.3(2) . . . . ? C11B C6 C10 Fe1 123.5(3) . . . . ? C11A C6 C10 Fe1 123.5(3) . . . . ? C10 C6 C11A C12A -39.1(5) . . . . ? C7 C6 C11A C12A 143.1(4) . . . . ? Fe1 C6 C11A C12A 50.6(4) . . . . ? C10 C6 C11A C16A 136.1(4) . . . . ? C7 C6 C11A C16A -41.6(5) . . . . ? Fe1 C6 C11A C16A -134.2(3) . . . . ? C16A C11A C12A N13A 0.9(5) . . . . ? C6 C11A C12A N13A 176.5(3) . . . . ? C11A C12A N13A C14A 0.4(6) . . . . ? C12A N13A C14A C15A -1.2(6) . . . . ? N13A C14A C15A C16A 0.6(6) . . . . ? C14A C15A C16A C11A 0.8(6) . . . . ? C12A C11A C16A C15A -1.5(5) . . . . ? C6 C11A C16A C15A -176.9(3) . . . . ? C10 C6 C11B C12B -39.1(5) . . . . ? C7 C6 C11B C12B 143.1(4) . . . . ? Fe1 C6 C11B C12B 50.6(4) . . . . ? C10 C6 C11B C16B 136.1(4) . . . . ? C7 C6 C11B C16B -41.6(5) . . . . ? Fe1 C6 C11B C16B -134.2(3) . . . . ? C16B C11B C12B C13B 0.9(5) . . . . ? C6 C11B C12B C13B 176.5(3) . . . . ? C11B C12B C13B C14B 0.4(6) . . . . ? C12B C13B C14B F17B 177.3(5) . . . . ? C12B C13B C14B C15B -1.2(6) . . . . ? F17B C14B C15B C16B -177.7(5) . . . . ? C13B C14B C15B C16B 0.6(6) . . . . ? C14B C15B C16B C11B 0.8(6) . . . . ? C12B C11B C16B C15B -1.5(5) . . . . ? C6 C11B C16B C15B -176.9(3) . . . . ? C9 C8 C18A C19A -139.0(3) . . . . ? C7 C8 C18A C19A 40.9(5) . . . . ? Fe1 C8 C18A C19A 132.4(3) . . . . ? C9 C8 C18A C23A 37.1(5) . . . . ? C7 C8 C18A C23A -142.9(4) . . . . ? Fe1 C8 C18A C23A -51.5(4) . . . . ? C23A C18A C19A C20A 1.2(5) . . . . ? C8 C18A C19A C20A 177.3(3) . . . . ? C18A C19A C20A C21A -0.6(5) . . . . ? C19A C20A C21A F24A 177.3(3) . . . . ? C19A C20A C21A C22A -0.7(5) . . . . ? F24A C21A C22A C23A -176.6(3) . . . . ? C20A C21A C22A C23A 1.5(5) . . . . ? C21A C22A C23A C18A -0.8(5) . . . . ? C19A C18A C23A C22A -0.4(5) . . . . ? C8 C18A C23A C22A -176.7(3) . . . . ? C9 C8 C18B C19B -139.0(3) . . . . ? C7 C8 C18B C19B 40.9(5) . . . . ? Fe1 C8 C18B C19B 132.4(3) . . . . ? C9 C8 C18B C23B 37.1(5) . . . . ? C7 C8 C18B C23B -142.9(4) . . . . ? Fe1 C8 C18B C23B -51.5(4) . . . . ? C23B C18B C19B C20B 1.2(5) . . . . ? C8 C18B C19B C20B 177.3(3) . . . . ? C18B C19B C20B C21B -0.6(5) . . . . ? C19B C20B C21B N22B -0.7(5) . . . . ? C20B C21B N22B C23B 1.5(5) . . . . ? C21B N22B C23B C18B -0.8(5) . . . . ? C19B C18B C23B N22B -0.4(5) . . . . ? C8 C18B C23B N22B -176.7(3) . . . . ? C6 C7 S1 O26 -152.9(3) . . . . ? C8 C7 S1 O26 14.6(3) . . . . ? Fe1 C7 S1 O26 -69.1(2) . . . . ? C6 C7 S1 O25 -14.9(3) . . . . ? C8 C7 S1 O25 152.6(3) . . . . ? Fe1 C7 S1 O25 68.9(2) . . . . ? C6 C7 S1 F27 95.7(3) . . . . ? C8 C7 S1 F27 -96.8(3) . . . . ? Fe1 C7 S1 F27 179.51(19) . . . . ?