#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:40:48 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270122 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708627.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_7708627 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_absolute_configuration ad _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C15 H12 F Fe N O2 S' _chemical_formula_sum 'C15 H12 F Fe N O2 S' _chemical_formula_weight 345.17 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 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 91.681(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.5249(9) _cell_length_b 11.3803(6) _cell_length_c 22.8382(14) _cell_measurement_reflns_used 9918 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.5122 _cell_measurement_theta_min 2.6395 _cell_measurement_wavelength 0.710730 _cell_volume 2734.3(3) _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 0.999 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_orient_matrix_UB_11 0.0792562 _diffrn_orient_matrix_UB_12 -0.0389936 _diffrn_orient_matrix_UB_13 0.0156306 _diffrn_orient_matrix_UB_21 0.0437864 _diffrn_orient_matrix_UB_22 0.0193022 _diffrn_orient_matrix_UB_23 -0.0370838 _diffrn_orient_matrix_UB_31 0.0293878 _diffrn_orient_matrix_UB_32 0.0764030 _diffrn_orient_matrix_UB_33 0.0173461 _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 0.0471 _diffrn_reflns_av_unetI/netI 0.0610 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 14918 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.506 _diffrn_reflns_theta_min 2.637 _diffrn_source_current 1.00 _diffrn_source_power 50.0 _diffrn_source_voltage 50.00 _exptl_absorpt_coefficient_mu 1.269 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_correction_T_min 0.609 _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 1.677 _exptl_crystal_description plate _exptl_crystal_F_000 1408 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.758 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.092 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.09(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 321 _refine_ls_number_reflns 6210 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0536 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+12.3874P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1323 _refine_ls_wR_factor_ref 0.1390 _reflns_Friedel_coverage 0.986 _reflns_Friedel_fraction_full 0.992 _reflns_Friedel_fraction_max 0.987 _reflns_number_gt 5568 _reflns_number_total 6210 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d1dt03492h2.cif _cod_data_source_block WE13281 _cod_original_sg_symbol_H-M 'C c' _cod_database_code 7708627 _shelx_res_file ; TITL WE13281 [Space group= Cc] job.res created by SHELXL-2018/3 at 15:38:20 on 26-Feb-2021 CELL 0.71073 10.5249 11.3803 22.8382 90.000 91.681 90.000 ZERR 8.00 0.0009 0.0006 0.0014 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H F FE N O S UNIT 120 96 8 8 8 16 8 MERG 2 TWIN EADP C1A > C5A C1B > C5B EADP C21 C22 C23 C24 C25 FMAP 2 PLAN 30 SIZE 0.10 0.36 0.42 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.061600 12.387400 BASF 0.08780 FVAR 0.24850 0.62190 MOLE 1 FE1 4 0.643182 0.239556 0.629077 11.00000 0.02524 0.01536 = 0.02853 0.00559 0.00544 0.00272 part 1 AFIX 56 C1A 1 0.587453 0.225392 0.716131 21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H1A 2 0.580913 0.287083 0.743903 21.00000 -1.20000 AFIX 55 C2A 1 0.696749 0.155334 0.707006 21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H2A 2 0.776168 0.161928 0.727602 21.00000 -1.20000 AFIX 55 C3A 1 0.666492 0.073691 0.661691 21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H3A 2 0.722116 0.016074 0.646647 21.00000 -1.20000 AFIX 55 C4A 1 0.538497 0.093289 0.642809 21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H4A 2 0.493455 0.051087 0.612916 21.00000 -1.20000 AFIX 55 C5A 1 0.489648 0.187046 0.676455 21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H5A 2 0.406187 0.218580 0.673023 21.00000 -1.20000 AFIX 56 PART 2 C1B 1 0.615113 0.190205 0.712096 -21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H1B 2 0.645454 0.232582 0.745507 -21.00000 -1.20000 AFIX 55 C2B 1 0.682439 0.101730 0.682016 -21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H2B 2 0.765729 0.074523 0.691770 -21.00000 -1.20000 AFIX 55 C3B 1 0.603410 0.061062 0.634796 -21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H3B 2 0.624545 0.001870 0.607413 -21.00000 -1.20000 AFIX 55 C4B 1 0.487241 0.124403 0.635693 -21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H4B 2 0.417013 0.115027 0.609015 -21.00000 -1.20000 AFIX 55 C5B 1 0.494474 0.204218 0.683467 -21.00000 0.04054 0.01949 = 0.02937 0.00895 0.00396 -0.00115 AFIX 43 H5B 2 0.429936 0.257615 0.694362 -21.00000 -1.20000 AFIX 0 PART 0 C6 1 0.668465 0.414326 0.610041 11.00000 0.02451 0.02020 = 0.02651 0.00264 0.00422 -0.00460 C7 1 0.789581 0.356565 0.613938 11.00000 0.02392 0.02360 = 0.04418 -0.00104 0.00407 -0.00216 AFIX 43 H7 2 0.858055 0.377241 0.639948 11.00000 -1.20000 AFIX 0 C8 1 0.790387 0.263420 0.572555 11.00000 0.03224 0.02579 = 0.04043 0.00330 0.01890 0.00362 AFIX 43 H8 2 0.859922 0.212131 0.566345 11.00000 -1.20000 AFIX 0 C9 1 0.671959 0.258883 0.542118 11.00000 0.04004 0.02391 = 0.02557 -0.00093 0.01080 0.00409 AFIX 43 H9 2 0.646968 0.204306 0.512485 11.00000 -1.20000 AFIX 0 C10 1 0.596858 0.352371 0.564528 11.00000 0.03351 0.01327 = 0.01885 -0.00006 0.00143 0.00165 C11 1 0.631035 0.524560 0.640165 11.00000 0.02016 0.01514 = 0.02672 0.00062 -0.00311 -0.00216 C12 1 0.665042 0.630612 0.616732 11.00000 0.04637 0.01905 = 0.04327 0.00469 0.01965 0.00541 AFIX 43 H12 2 0.708745 0.632643 0.580936 11.00000 -1.20000 AFIX 0 C13 1 0.636842 0.732524 0.644199 11.00000 0.03640 0.01692 = 0.06055 0.00863 0.00275 -0.00308 AFIX 43 H13 2 0.660151 0.805972 0.627915 11.00000 -1.20000 AFIX 0 C14 1 0.572560 0.727563 0.697150 11.00000 0.03566 0.01948 = 0.03994 -0.01058 -0.00018 0.00195 AFIX 43 H14 2 0.557633 0.798306 0.717934 11.00000 -1.20000 AFIX 0 N15 5 0.532166 0.626699 0.718885 11.00000 0.07238 0.03384 = 0.05115 -0.01432 0.03035 -0.00515 C16 1 0.561271 0.528794 0.690024 11.00000 0.07507 0.02677 = 0.03819 -0.00170 0.02491 -0.00804 AFIX 43 H16 2 0.531425 0.456421 0.705136 11.00000 -1.20000 AFIX 0 S1 7 0.440042 0.379296 0.544275 11.00000 0.03476 0.02073 = 0.03246 -0.00478 -0.00910 0.00218 O17 6 0.368423 0.420344 0.590914 11.00000 0.03196 0.06633 = 0.04022 0.00626 0.00098 0.00640 O18 6 0.392090 0.290581 0.507208 11.00000 0.07179 0.05404 = 0.11296 -0.05233 -0.05845 0.02111 F19 3 0.456124 0.489728 0.505226 11.00000 0.05566 0.06191 = 0.06079 0.04096 -0.00064 0.01061 MOLE 2 FE2 4 0.365162 1.032158 0.375953 11.00000 0.01925 0.01448 = 0.02583 0.00163 0.00461 0.00029 AFIX 56 C21 1 0.459859 1.034184 0.298459 11.00000 0.05249 0.03796 = 0.04219 0.01141 0.01046 -0.00797 AFIX 43 H21 2 0.489101 0.967250 0.277964 11.00000 -1.20000 AFIX 55 C22 1 0.339152 1.088554 0.290488 11.00000 0.05249 0.03796 = 0.04219 0.01141 0.01046 -0.00797 AFIX 43 H22 2 0.273462 1.064379 0.263725 11.00000 -1.20000 AFIX 55 C23 1 0.333874 1.185402 0.329545 11.00000 0.05249 0.03796 = 0.04219 0.01141 0.01046 -0.00797 AFIX 43 H23 2 0.264032 1.237396 0.333499 11.00000 -1.20000 AFIX 55 C24 1 0.451318 1.190888 0.361655 11.00000 0.05249 0.03796 = 0.04219 0.01141 0.01046 -0.00797 AFIX 43 H24 2 0.473844 1.247196 0.390862 11.00000 -1.20000 AFIX 55 C25 1 0.529182 1.097430 0.342442 11.00000 0.05249 0.03796 = 0.04219 0.01141 0.01046 -0.00797 AFIX 43 H25 2 0.612945 1.080237 0.356539 11.00000 -1.20000 AFIX 0 C26 1 0.324783 0.862814 0.398953 11.00000 0.01800 0.01593 = 0.02462 0.00177 0.00580 -0.00004 C27 1 0.210669 0.931055 0.396288 11.00000 0.01531 0.02316 = 0.04719 0.00511 0.00855 -0.00318 AFIX 43 H27 2 0.138333 0.914556 0.371807 11.00000 -1.20000 AFIX 0 C28 1 0.221795 1.027494 0.435868 11.00000 0.02724 0.02456 = 0.04514 0.00220 0.02640 0.00809 AFIX 43 H28 2 0.158601 1.085370 0.442170 11.00000 -1.20000 AFIX 0 C29 1 0.344285 1.022310 0.464485 11.00000 0.03513 0.01377 = 0.02815 -0.00587 0.01305 0.00169 AFIX 43 H29 2 0.377796 1.076024 0.492787 11.00000 -1.20000 AFIX 0 C30 1 0.408061 0.918397 0.441797 11.00000 0.02858 0.01574 = 0.01682 -0.00110 0.00747 0.00032 C31 1 0.342436 0.749403 0.368754 11.00000 0.01522 0.02093 = 0.02255 0.00285 0.00309 -0.00290 C32 1 0.369414 0.648238 0.400537 11.00000 0.03856 0.02230 = 0.02787 0.00123 -0.01137 0.00638 AFIX 43 H32 2 0.379684 0.651687 0.441967 11.00000 -1.20000 AFIX 0 C33 1 0.381351 0.541750 0.371457 11.00000 0.03197 0.02120 = 0.03713 -0.00211 -0.00100 0.00798 AFIX 43 H33 2 0.398427 0.471032 0.392343 11.00000 -1.20000 AFIX 0 C34 1 0.367757 0.542262 0.312121 11.00000 0.04705 0.02225 = 0.04161 -0.01102 0.00945 -0.00292 AFIX 43 H34 2 0.381776 0.470364 0.292184 11.00000 -1.20000 AFIX 0 N35 5 0.336148 0.636188 0.279562 11.00000 0.05793 0.03287 = 0.02802 -0.00531 0.00779 -0.00948 C36 1 0.322952 0.737559 0.307793 11.00000 0.04159 0.02063 = 0.02720 0.00150 0.00259 -0.00118 AFIX 43 H36 2 0.299218 0.805251 0.285724 11.00000 -1.20000 AFIX 0 S2 7 0.565361 0.888915 0.456505 11.00000 0.02643 0.01928 = 0.02886 -0.00123 -0.00411 0.00045 O37 6 0.622453 0.829851 0.409744 11.00000 0.02487 0.03816 = 0.04365 -0.00747 0.00168 0.00897 O38 6 0.626013 0.985193 0.484907 11.00000 0.03940 0.03000 = 0.05550 -0.01151 -0.01679 -0.00410 F39 3 0.553584 0.791635 0.505112 11.00000 0.04671 0.04477 = 0.03826 0.01819 -0.00807 0.00499 HKLF 4 REM WE13281 [Space group= Cc] REM wR2 = 0.1390, GooF = S = 1.048, Restrained GooF = 1.047 for all data REM R1 = 0.0536 for 5568 Fo > 4sig(Fo) and 0.0621 for all 6210 data REM 321 parameters refined using 2 restraints END WGHT 0.0616 11.7471 REM Highest difference peak 0.758, deepest hole -0.541, 1-sigma level 0.092 Q1 1 0.3873 1.2023 0.3553 11.00000 0.05 0.76 Q2 1 0.5133 1.1385 0.3649 11.00000 0.05 0.53 Q3 1 0.5300 1.0504 0.3291 11.00000 0.05 0.49 Q4 1 0.3114 1.1369 0.3107 11.00000 0.05 0.47 Q5 1 0.4362 0.5447 0.3609 11.00000 0.05 0.44 Q6 1 0.5862 0.7236 0.6529 11.00000 0.05 0.43 Q7 1 0.4191 1.0398 0.2878 11.00000 0.05 0.42 Q8 1 0.6390 0.7654 0.6257 11.00000 0.05 0.40 Q9 1 0.6388 0.7291 0.6894 11.00000 0.05 0.39 Q10 1 0.6417 0.0582 0.6864 11.00000 0.05 0.38 Q11 1 0.6238 0.6134 0.7303 11.00000 0.05 0.38 Q12 1 0.4799 0.4097 0.5204 11.00000 0.05 0.36 Q13 1 0.6515 0.5433 0.6913 11.00000 0.05 0.35 Q14 1 0.6595 0.6995 0.6356 11.00000 0.05 0.34 Q15 1 0.5172 0.5605 0.6404 11.00000 0.05 0.34 Q16 1 0.7504 0.0814 0.7285 11.00000 0.05 0.33 Q17 1 0.6714 0.1401 0.7105 11.00000 0.05 0.33 Q18 1 0.5970 0.0600 0.6493 11.00000 0.05 0.33 Q19 1 0.4358 1.0347 0.3387 11.00000 0.05 0.33 Q20 1 0.9436 0.3605 0.5612 11.00000 0.05 0.33 Q21 1 0.3597 0.5050 0.3735 11.00000 0.05 0.32 Q22 1 0.7151 0.0800 0.6663 11.00000 0.05 0.32 Q23 1 0.4202 0.9969 0.3380 11.00000 0.05 0.31 Q24 1 0.3844 0.5314 0.4444 11.00000 0.05 0.31 Q25 1 0.3664 0.8557 0.4627 11.00000 0.05 0.31 Q26 1 0.6328 1.0215 0.3310 11.00000 0.05 0.30 Q27 1 0.4767 0.2362 0.6755 11.00000 0.05 0.30 Q28 1 0.3449 1.1988 0.4080 11.00000 0.05 0.30 Q29 1 0.3626 1.1111 0.2870 11.00000 0.05 0.30 Q30 1 0.7163 0.9442 0.3926 11.00000 0.05 0.30 ; _shelx_res_checksum 79434 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 0.64318(8) 0.23956(9) 0.62908(5) 0.0230(2) Uani 1 1 d . . . . . C1A C 0.5875(9) 0.2254(7) 0.7161(4) 0.0297(11) Uani 0.622(9) 1 d G . P A 1 H1A H 0.580913 0.287083 0.743903 0.036 Uiso 0.622(9) 1 calc R U P A 1 C2A C 0.6967(7) 0.1553(8) 0.7070(4) 0.0297(11) Uani 0.622(9) 1 d G . P A 1 H2A H 0.776168 0.161928 0.727602 0.036 Uiso 0.622(9) 1 calc R U P A 1 C3A C 0.6665(8) 0.0737(7) 0.6617(4) 0.0297(11) Uani 0.622(9) 1 d G . P A 1 H3A H 0.722116 0.016074 0.646647 0.036 Uiso 0.622(9) 1 calc R U P A 1 C4A C 0.5385(9) 0.0933(8) 0.6428(4) 0.0297(11) Uani 0.622(9) 1 d G . P A 1 H4A H 0.493455 0.051087 0.612916 0.036 Uiso 0.622(9) 1 calc R U P A 1 C5A C 0.4896(7) 0.1870(8) 0.6765(5) 0.0297(11) Uani 0.622(9) 1 d G . P A 1 H5A H 0.406187 0.218580 0.673023 0.036 Uiso 0.622(9) 1 calc R U P A 1 C1B C 0.6151(15) 0.1902(13) 0.7121(6) 0.0297(11) Uani 0.378(9) 1 d G . P A 2 H1B H 0.645454 0.232582 0.745507 0.036 Uiso 0.378(9) 1 calc R U P A 2 C2B C 0.6824(12) 0.1017(14) 0.6820(7) 0.0297(11) Uani 0.378(9) 1 d G . P A 2 H2B H 0.765729 0.074523 0.691770 0.036 Uiso 0.378(9) 1 calc R U P A 2 C3B C 0.6034(15) 0.0611(12) 0.6348(6) 0.0297(11) Uani 0.378(9) 1 d G . P A 2 H3B H 0.624545 0.001870 0.607413 0.036 Uiso 0.378(9) 1 calc R U P A 2 C4B C 0.4872(13) 0.1244(13) 0.6357(6) 0.0297(11) Uani 0.378(9) 1 d G . P A 2 H4B H 0.417013 0.115027 0.609015 0.036 Uiso 0.378(9) 1 calc R U P A 2 C5B C 0.4945(14) 0.2042(13) 0.6835(7) 0.0297(11) Uani 0.378(9) 1 d G . P A 2 H5B H 0.429936 0.257615 0.694362 0.036 Uiso 0.378(9) 1 calc R U P A 2 C6 C 0.6685(7) 0.4143(7) 0.6100(3) 0.0237(15) Uani 1 1 d . . . . . C7 C 0.7896(7) 0.3566(7) 0.6139(4) 0.0305(17) Uani 1 1 d . . . . . H7 H 0.858055 0.377241 0.639948 0.037 Uiso 1 1 calc R U . . . C8 C 0.7904(8) 0.2634(8) 0.5726(4) 0.0325(18) Uani 1 1 d . . . . . H8 H 0.859922 0.212131 0.566345 0.039 Uiso 1 1 calc R U . . . C9 C 0.6720(8) 0.2589(8) 0.5421(4) 0.0296(17) Uani 1 1 d . . . . . H9 H 0.646968 0.204306 0.512485 0.036 Uiso 1 1 calc R U . . . C10 C 0.5969(7) 0.3524(6) 0.5645(3) 0.0219(14) Uani 1 1 d . . . . . C11 C 0.6310(7) 0.5246(6) 0.6402(3) 0.0207(14) Uani 1 1 d . . . . . C12 C 0.6650(9) 0.6306(7) 0.6167(4) 0.036(2) Uani 1 1 d . . . . . H12 H 0.708745 0.632643 0.580936 0.043 Uiso 1 1 calc R U . . . C13 C 0.6368(10) 0.7325(7) 0.6442(5) 0.038(2) Uani 1 1 d . . . . . H13 H 0.660151 0.805972 0.627915 0.046 Uiso 1 1 calc R U . . . C14 C 0.5726(8) 0.7276(7) 0.6972(4) 0.0317(17) Uani 1 1 d . . . . . H14 H 0.557633 0.798306 0.717934 0.038 Uiso 1 1 calc R U . . . N15 N 0.5322(9) 0.6267(7) 0.7189(4) 0.052(2) Uani 1 1 d . . . . . C16 C 0.5613(11) 0.5288(8) 0.6900(4) 0.046(2) Uani 1 1 d . . . . . H16 H 0.531425 0.456421 0.705136 0.055 Uiso 1 1 calc R U . . . S1 S 0.44004(19) 0.37930(17) 0.54427(9) 0.0295(4) Uani 1 1 d . . . . . O17 O 0.3684(6) 0.4203(7) 0.5909(3) 0.0462(16) Uani 1 1 d . . . . . O18 O 0.3921(9) 0.2906(8) 0.5072(5) 0.081(3) Uani 1 1 d . . . . . F19 F 0.4561(6) 0.4897(6) 0.5052(3) 0.0595(18) Uani 1 1 d . . . . . Fe2 Fe 0.36516(8) 1.03216(9) 0.37595(5) 0.0198(2) Uani 1 1 d . . . . . C21 C 0.4599(7) 1.0342(5) 0.2985(3) 0.0440(10) Uani 1 1 d G . . . . H21 H 0.489101 0.967250 0.277964 0.053 Uiso 1 1 calc R U . . . C22 C 0.3392(6) 1.0886(6) 0.2905(3) 0.0440(10) Uani 1 1 d G . . . . H22 H 0.273462 1.064379 0.263725 0.053 Uiso 1 1 calc R U . . . C23 C 0.3339(5) 1.1854(5) 0.3295(3) 0.0440(10) Uani 1 1 d G . . . . H23 H 0.264032 1.237396 0.333499 0.053 Uiso 1 1 calc R U . . . C24 C 0.4513(6) 1.1909(5) 0.3617(3) 0.0440(10) Uani 1 1 d G . . . . H24 H 0.473844 1.247196 0.390862 0.053 Uiso 1 1 calc R U . . . C25 C 0.5292(5) 1.0974(6) 0.3424(3) 0.0440(10) Uani 1 1 d G . . . . H25 H 0.612945 1.080237 0.356539 0.053 Uiso 1 1 calc R U . . . C26 C 0.3248(6) 0.8628(6) 0.3990(3) 0.0194(13) Uani 1 1 d . . . . . C27 C 0.2107(7) 0.9311(7) 0.3963(4) 0.0284(17) Uani 1 1 d . . . . . H27 H 0.138333 0.914556 0.371807 0.034 Uiso 1 1 calc R U . . . C28 C 0.2218(8) 1.0275(7) 0.4359(4) 0.0318(19) Uani 1 1 d . . . . . H28 H 0.158601 1.085370 0.442170 0.038 Uiso 1 1 calc R U . . . C29 C 0.3443(8) 1.0223(6) 0.4645(4) 0.0254(16) Uani 1 1 d . . . . . H29 H 0.377796 1.076024 0.492787 0.031 Uiso 1 1 calc R U . . . C30 C 0.4081(7) 0.9184(6) 0.4418(3) 0.0202(14) Uani 1 1 d . . . . . C31 C 0.3424(6) 0.7494(6) 0.3688(3) 0.0195(14) Uani 1 1 d . . . . . C32 C 0.3694(8) 0.6482(7) 0.4005(4) 0.0298(17) Uani 1 1 d . . . . . H32 H 0.379684 0.651687 0.441967 0.036 Uiso 1 1 calc R U . . . C33 C 0.3814(9) 0.5418(7) 0.3715(4) 0.0301(18) Uani 1 1 d . . . . . H33 H 0.398427 0.471032 0.392343 0.036 Uiso 1 1 calc R U . . . C34 C 0.3678(9) 0.5423(7) 0.3121(4) 0.0368(19) Uani 1 1 d . . . . . H34 H 0.381776 0.470364 0.292184 0.044 Uiso 1 1 calc R U . . . N35 N 0.3361(8) 0.6362(7) 0.2796(3) 0.0395(17) Uani 1 1 d . . . . . C36 C 0.3230(8) 0.7376(7) 0.3078(3) 0.0298(16) Uani 1 1 d . . . . . H36 H 0.299218 0.805251 0.285724 0.036 Uiso 1 1 calc R U . . . S2 S 0.56536(17) 0.88892(16) 0.45651(8) 0.0250(4) Uani 1 1 d . . . . . O37 O 0.6225(5) 0.8299(5) 0.4097(3) 0.0355(14) Uani 1 1 d . . . . . O38 O 0.6260(6) 0.9852(6) 0.4849(3) 0.0420(15) Uani 1 1 d . . . . . F39 F 0.5536(5) 0.7916(5) 0.5051(2) 0.0434(13) 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 0.0252(5) 0.0154(5) 0.0285(5) 0.0056(4) 0.0054(4) 0.0027(4) C1A 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C2A 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C3A 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C4A 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C5A 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C1B 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C2B 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C3B 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C4B 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C5B 0.041(3) 0.019(2) 0.029(2) 0.0090(19) 0.004(2) -0.001(2) C6 0.025(3) 0.020(3) 0.027(4) 0.003(3) 0.004(3) -0.005(3) C7 0.024(4) 0.024(4) 0.044(5) -0.001(3) 0.004(3) -0.002(3) C8 0.032(4) 0.026(4) 0.040(5) 0.003(3) 0.019(3) 0.004(3) C9 0.040(5) 0.024(4) 0.026(4) -0.001(3) 0.011(3) 0.004(3) C10 0.034(4) 0.013(3) 0.019(3) 0.000(3) 0.001(3) 0.002(3) C11 0.020(3) 0.015(3) 0.027(3) 0.001(3) -0.003(3) -0.002(3) C12 0.046(5) 0.019(4) 0.043(5) 0.005(3) 0.020(4) 0.005(3) C13 0.036(4) 0.017(4) 0.061(7) 0.009(4) 0.003(4) -0.003(3) C14 0.036(4) 0.019(4) 0.040(5) -0.011(3) 0.000(3) 0.002(3) N15 0.072(6) 0.034(4) 0.051(5) -0.014(4) 0.030(4) -0.005(4) C16 0.075(7) 0.027(4) 0.038(5) -0.002(4) 0.025(5) -0.008(4) S1 0.0348(10) 0.0207(9) 0.0325(10) -0.0048(8) -0.0091(8) 0.0022(8) O17 0.032(3) 0.066(5) 0.040(4) 0.006(3) 0.001(3) 0.006(3) O18 0.072(6) 0.054(5) 0.113(7) -0.052(5) -0.058(5) 0.021(4) F19 0.056(4) 0.062(4) 0.061(4) 0.041(3) -0.001(3) 0.011(3) Fe2 0.0192(5) 0.0145(5) 0.0258(5) 0.0016(4) 0.0046(4) 0.0003(4) C21 0.052(3) 0.038(2) 0.042(2) 0.0114(19) 0.0105(19) -0.008(2) C22 0.052(3) 0.038(2) 0.042(2) 0.0114(19) 0.0105(19) -0.008(2) C23 0.052(3) 0.038(2) 0.042(2) 0.0114(19) 0.0105(19) -0.008(2) C24 0.052(3) 0.038(2) 0.042(2) 0.0114(19) 0.0105(19) -0.008(2) C25 0.052(3) 0.038(2) 0.042(2) 0.0114(19) 0.0105(19) -0.008(2) C26 0.018(3) 0.016(3) 0.025(3) 0.002(3) 0.006(3) 0.000(3) C27 0.015(3) 0.023(4) 0.047(5) 0.005(3) 0.009(3) -0.003(3) C28 0.027(4) 0.025(4) 0.045(5) 0.002(3) 0.026(4) 0.008(3) C29 0.035(4) 0.014(3) 0.028(4) -0.006(3) 0.013(3) 0.002(3) C30 0.029(4) 0.016(3) 0.017(3) -0.001(3) 0.007(3) 0.000(3) C31 0.015(3) 0.021(3) 0.023(3) 0.003(3) 0.003(2) -0.003(2) C32 0.039(4) 0.022(4) 0.028(4) 0.001(3) -0.011(3) 0.006(3) C33 0.032(4) 0.021(4) 0.037(4) -0.002(3) -0.001(3) 0.008(3) C34 0.047(5) 0.022(4) 0.042(5) -0.011(4) 0.009(4) -0.003(4) N35 0.058(5) 0.033(4) 0.028(3) -0.005(3) 0.008(3) -0.009(3) C36 0.042(4) 0.021(4) 0.027(4) 0.002(3) 0.003(3) -0.001(3) S2 0.0264(9) 0.0193(9) 0.0289(9) -0.0012(7) -0.0041(7) 0.0005(7) O37 0.025(3) 0.038(3) 0.044(3) -0.007(3) 0.002(2) 0.009(2) O38 0.039(3) 0.030(3) 0.055(4) -0.012(3) -0.017(3) -0.004(3) F39 0.047(3) 0.045(3) 0.038(3) 0.018(2) -0.008(2) 0.005(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' 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 C1B Fe1 C10 146.6(5) . . ? C1B Fe1 C2B 41.3(3) . . ? C10 Fe1 C2B 168.7(5) . . ? C10 Fe1 C4A 121.2(3) . . ? C1B Fe1 C9 170.0(5) . . ? C10 Fe1 C9 41.5(3) . . ? C2B Fe1 C9 129.6(5) . . ? C4A Fe1 C9 109.8(4) . . ? C10 Fe1 C3A 152.2(3) . . ? C4A Fe1 C3A 40.87(16) . . ? C9 Fe1 C3A 115.9(4) . . ? C1B Fe1 C6 119.6(5) . . ? C10 Fe1 C6 41.8(3) . . ? C2B Fe1 C6 148.7(5) . . ? C4A Fe1 C6 154.5(3) . . ? C9 Fe1 C6 70.4(3) . . ? C3A Fe1 C6 163.2(4) . . ? C1B Fe1 C8 139.6(5) . . ? C10 Fe1 C8 68.1(3) . . ? C2B Fe1 C8 109.5(5) . . ? C4A Fe1 C8 128.8(4) . . ? C9 Fe1 C8 40.3(4) . . ? C3A Fe1 C8 105.4(3) . . ? C6 Fe1 C8 68.7(3) . . ? C10 Fe1 C5A 113.2(3) . . ? C4A Fe1 C5A 40.67(18) . . ? C9 Fe1 C5A 133.4(4) . . ? C3A Fe1 C5A 68.1(2) . . ? C6 Fe1 C5A 120.0(3) . . ? C8 Fe1 C5A 169.1(4) . . ? C1B Fe1 C5B 40.8(3) . . ? C10 Fe1 C5B 113.2(5) . . ? C2B Fe1 C5B 68.5(4) . . ? C9 Fe1 C5B 138.3(5) . . ? C6 Fe1 C5B 114.9(4) . . ? C8 Fe1 C5B 176.1(5) . . ? C1B Fe1 C7 117.9(5) . . ? C10 Fe1 C7 68.4(3) . . ? C2B Fe1 C7 117.4(5) . . ? C4A Fe1 C7 164.6(3) . . ? C9 Fe1 C7 68.5(4) . . ? C3A Fe1 C7 124.9(3) . . ? C6 Fe1 C7 40.7(3) . . ? C8 Fe1 C7 40.2(3) . . ? C5A Fe1 C7 150.7(3) . . ? C5B Fe1 C7 143.6(5) . . ? C1B Fe1 C3B 68.4(3) . . ? C10 Fe1 C3B 128.8(5) . . ? C2B Fe1 C3B 40.5(3) . . ? C9 Fe1 C3B 101.7(4) . . ? C6 Fe1 C3B 170.6(5) . . ? C8 Fe1 C3B 108.9(5) . . ? C5B Fe1 C3B 67.3(3) . . ? C7 Fe1 C3B 142.2(5) . . ? C5A C1A C2A 108.0 . . ? C5A C1A Fe1 68.7(4) . . ? C2A C1A Fe1 69.7(4) . . ? C5A C1A H1A 126.0 . . ? C2A C1A H1A 126.0 . . ? Fe1 C1A H1A 127.2 . . ? C3A C2A C1A 108.0 . . ? C3A C2A Fe1 68.2(3) . . ? C1A C2A Fe1 70.6(4) . . ? C3A C2A H2A 126.0 . . ? C1A C2A H2A 126.0 . . ? Fe1 C2A H2A 126.8 . . ? C4A C3A C2A 108.0 . . ? C4A C3A Fe1 69.0(4) . . ? C2A C3A Fe1 71.5(3) . . ? C4A C3A H3A 126.0 . . ? C2A C3A H3A 126.0 . . ? Fe1 C3A H3A 125.1 . . ? C5A C4A C3A 108.0 . . ? C5A C4A Fe1 70.9(4) . . ? C3A C4A Fe1 70.2(4) . . ? C5A C4A H4A 126.0 . . ? C3A C4A H4A 126.0 . . ? Fe1 C4A H4A 124.5 . . ? C1A C5A C4A 108.0 . . ? C1A C5A Fe1 71.4(3) . . ? C4A C5A Fe1 68.4(4) . . ? C1A C5A H5A 126.0 . . ? C4A C5A H5A 126.0 . . ? Fe1 C5A H5A 125.8 . . ? C2B C1B C5B 108.0 . . ? C2B C1B Fe1 69.6(6) . . ? C5B C1B Fe1 71.8(6) . . ? C2B C1B H1B 126.0 . . ? C5B C1B H1B 126.0 . . ? Fe1 C1B H1B 124.1 . . ? C1B C2B C3B 108.0 . . ? C1B C2B Fe1 69.0(6) . . ? C3B C2B Fe1 72.1(6) . . ? C1B C2B H2B 126.0 . . ? C3B C2B H2B 126.0 . . ? Fe1 C2B H2B 124.5 . . ? C4B C3B C2B 108.0 . . ? C4B C3B Fe1 71.3(6) . . ? C2B C3B Fe1 67.3(5) . . ? C4B C3B H3B 126.0 . . ? C2B C3B H3B 126.0 . . ? Fe1 C3B H3B 126.9 . . ? C5B C4B C3B 108.0 . . ? C5B C4B Fe1 68.5(6) . . ? C3B C4B Fe1 69.0(6) . . ? C5B C4B H4B 126.0 . . ? C3B C4B H4B 126.0 . . ? Fe1 C4B H4B 128.0 . . ? C4B C5B C1B 108.0 . . ? C4B C5B Fe1 71.8(6) . . ? C1B C5B Fe1 67.4(6) . . ? C4B C5B H5B 126.0 . . ? C1B C5B H5B 126.0 . . ? Fe1 C5B H5B 126.4 . . ? C7 C6 C10 105.3(7) . . ? C7 C6 C11 127.1(7) . . ? C10 C6 C11 127.0(7) . . ? C7 C6 Fe1 70.4(5) . . ? C10 C6 Fe1 67.2(4) . . ? C11 C6 Fe1 132.8(5) . . ? C8 C7 C6 108.9(7) . . ? C8 C7 Fe1 69.5(5) . . ? C6 C7 Fe1 69.0(4) . . ? C8 C7 H7 125.6 . . ? C6 C7 H7 125.6 . . ? Fe1 C7 H7 127.5 . . ? C9 C8 C7 109.4(7) . . ? C9 C8 Fe1 68.6(5) . . ? C7 C8 Fe1 70.3(5) . . ? C9 C8 H8 125.3 . . ? C7 C8 H8 125.3 . . ? Fe1 C8 H8 127.5 . . ? C8 C9 C10 106.6(7) . . ? C8 C9 Fe1 71.1(5) . . ? C10 C9 Fe1 68.3(4) . . ? C8 C9 H9 126.7 . . ? C10 C9 H9 126.7 . . ? Fe1 C9 H9 125.5 . . ? C9 C10 C6 109.7(7) . . ? C9 C10 S1 124.8(6) . . ? C6 C10 S1 125.3(6) . . ? C9 C10 Fe1 70.2(4) . . ? C6 C10 Fe1 71.0(4) . . ? S1 C10 Fe1 121.3(4) . . ? C16 C11 C12 116.4(7) . . ? C16 C11 C6 124.6(7) . . ? C12 C11 C6 119.0(7) . . ? C13 C12 C11 120.6(8) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C14 118.8(8) . . ? C12 C13 H13 120.6 . . ? C14 C13 H13 120.6 . . ? N15 C14 C13 121.7(7) . . ? N15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C14 N15 C16 117.2(8) . . ? N15 C16 C11 125.1(8) . . ? N15 C16 H16 117.5 . . ? C11 C16 H16 117.5 . . ? O18 S1 O17 120.4(6) . . ? O18 S1 F19 106.2(6) . . ? O17 S1 F19 103.7(4) . . ? O18 S1 C10 111.0(4) . . ? O17 S1 C10 112.7(4) . . ? F19 S1 C10 100.2(4) . . ? C30 Fe2 C29 42.1(3) . . ? C30 Fe2 C26 41.5(3) . . ? C29 Fe2 C26 70.4(3) . . ? C30 Fe2 C25 109.7(3) . . ? C29 Fe2 C25 120.4(3) . . ? C26 Fe2 C25 128.4(3) . . ? C30 Fe2 C24 126.2(3) . . ? C29 Fe2 C24 105.5(3) . . ? C26 Fe2 C24 165.1(3) . . ? C25 Fe2 C24 40.53(11) . . ? C30 Fe2 C27 68.6(3) . . ? C29 Fe2 C27 68.7(3) . . ? C26 Fe2 C27 40.8(3) . . ? C25 Fe2 C27 165.5(3) . . ? C24 Fe2 C27 152.2(3) . . ? C30 Fe2 C21 122.9(3) . . ? C29 Fe2 C21 157.1(3) . . ? C26 Fe2 C21 109.9(3) . . ? C25 Fe2 C21 40.48(11) . . ? C24 Fe2 C21 68.01(14) . . ? C27 Fe2 C21 127.4(3) . . ? C30 Fe2 C23 162.0(3) . . ? C29 Fe2 C23 122.3(3) . . ? C26 Fe2 C23 153.8(3) . . ? C25 Fe2 C23 67.97(14) . . ? C24 Fe2 C23 40.38(11) . . ? C27 Fe2 C23 118.3(3) . . ? C21 Fe2 C23 67.81(14) . . ? C30 Fe2 C22 157.1(3) . . ? C29 Fe2 C22 159.6(3) . . ? C26 Fe2 C22 120.8(3) . . ? C25 Fe2 C22 67.91(14) . . ? C24 Fe2 C22 67.85(14) . . ? C27 Fe2 C22 107.7(3) . . ? C21 Fe2 C22 40.30(11) . . ? C23 Fe2 C22 40.25(11) . . ? C30 Fe2 C28 69.1(3) . . ? C29 Fe2 C28 40.7(4) . . ? C26 Fe2 C28 69.2(3) . . ? C25 Fe2 C28 153.7(3) . . ? C24 Fe2 C28 117.6(3) . . ? C27 Fe2 C28 40.4(3) . . ? C21 Fe2 C28 162.1(3) . . ? C23 Fe2 C28 104.7(3) . . ? C22 Fe2 C28 123.7(3) . . ? C25 C21 C22 108.0 . . ? C25 C21 Fe2 69.4(2) . . ? C22 C21 Fe2 70.2(2) . . ? C25 C21 H21 126.0 . . ? C22 C21 H21 126.0 . . ? Fe2 C21 H21 126.0 . . ? C21 C22 C23 108.0 . . ? C21 C22 Fe2 69.5(2) . . ? C23 C22 Fe2 69.8(2) . . ? C21 C22 H22 126.0 . . ? C23 C22 H22 126.0 . . ? Fe2 C22 H22 126.3 . . ? C22 C23 C24 108.0 . . ? C22 C23 Fe2 70.0(3) . . ? C24 C23 Fe2 69.4(2) . . ? C22 C23 H23 126.0 . . ? C24 C23 H23 126.0 . . ? Fe2 C23 H23 126.2 . . ? C25 C24 C23 108.0 . . ? C25 C24 Fe2 69.6(3) . . ? C23 C24 Fe2 70.2(2) . . ? C25 C24 H24 126.0 . . ? C23 C24 H24 126.0 . . ? Fe2 C24 H24 125.8 . . ? C21 C25 C24 108.0 . . ? C21 C25 Fe2 70.1(3) . . ? C24 C25 Fe2 69.9(3) . . ? C21 C25 H25 126.0 . . ? C24 C25 H25 126.0 . . ? Fe2 C25 H25 125.6 . . ? C27 C26 C30 106.5(6) . . ? C27 C26 C31 124.8(7) . . ? C30 C26 C31 128.2(6) . . ? C27 C26 Fe2 70.0(4) . . ? C30 C26 Fe2 68.5(4) . . ? C31 C26 Fe2 132.3(5) . . ? C28 C27 C26 109.8(7) . . ? C28 C27 Fe2 70.2(4) . . ? C26 C27 Fe2 69.2(4) . . ? C28 C27 H27 125.1 . . ? C26 C27 H27 125.1 . . ? Fe2 C27 H27 127.1 . . ? C29 C28 C27 108.3(6) . . ? C29 C28 Fe2 68.8(4) . . ? C27 C28 Fe2 69.4(4) . . ? C29 C28 H28 125.8 . . ? C27 C28 H28 125.8 . . ? Fe2 C28 H28 127.6 . . ? C28 C29 C30 106.8(6) . . ? C28 C29 Fe2 70.6(5) . . ? C30 C29 Fe2 68.3(4) . . ? C28 C29 H29 126.6 . . ? C30 C29 H29 126.6 . . ? Fe2 C29 H29 126.1 . . ? C26 C30 C29 108.6(6) . . ? C26 C30 S2 127.8(5) . . ? C29 C30 S2 122.7(6) . . ? C26 C30 Fe2 70.0(4) . . ? C29 C30 Fe2 69.6(4) . . ? S2 C30 Fe2 117.6(4) . . ? C32 C31 C36 117.4(7) . . ? C32 C31 C26 120.5(7) . . ? C36 C31 C26 121.9(6) . . ? C31 C32 C33 119.6(7) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? C34 C33 C32 117.7(8) . . ? C34 C33 H33 121.2 . . ? C32 C33 H33 121.2 . . ? N35 C34 C33 125.1(8) . . ? N35 C34 H34 117.5 . . ? C33 C34 H34 117.5 . . ? C34 N35 C36 116.8(7) . . ? N35 C36 C31 123.2(7) . . ? N35 C36 H36 118.4 . . ? C31 C36 H36 118.4 . . ? O37 S2 O38 121.3(4) . . ? O37 S2 F39 104.0(4) . . ? O38 S2 F39 105.4(4) . . ? O37 S2 C30 112.1(3) . . ? O38 S2 C30 111.0(4) . . ? F39 S2 C30 100.4(3) . . ? 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 C1B 2.008(15) . ? Fe1 C10 2.004(7) . ? Fe1 C2B 2.016(14) . ? Fe1 C4A 2.026(9) . ? Fe1 C9 2.030(8) . ? Fe1 C3A 2.041(9) . ? Fe1 C6 2.055(8) . ? Fe1 C8 2.063(8) . ? Fe1 C5A 2.060(11) . ? Fe1 C5B 2.066(17) . ? Fe1 C7 2.073(8) . ? Fe1 C3B 2.079(14) . ? 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 C7 1.435(11) . ? C6 C10 1.449(10) . ? C6 C11 1.489(11) . ? C7 C8 1.420(12) . ? C7 H7 0.9500 . ? C8 C9 1.410(13) . ? C8 H8 0.9500 . ? C9 C10 1.429(11) . ? C9 H9 0.9500 . ? C10 S1 1.728(8) . ? C11 C16 1.374(12) . ? C11 C12 1.372(11) . ? C12 C13 1.356(12) . ? C12 H12 0.9500 . ? C13 C14 1.404(13) . ? C13 H13 0.9500 . ? C14 N15 1.326(12) . ? C14 H14 0.9500 . ? N15 C16 1.335(12) . ? C16 H16 0.9500 . ? S1 O18 1.402(7) . ? S1 O17 1.403(7) . ? S1 F19 1.553(6) . ? Fe2 C30 2.025(7) . ? Fe2 C29 2.043(8) . ? Fe2 C26 2.045(7) . ? Fe2 C25 2.048(6) . ? Fe2 C24 2.052(6) . ? Fe2 C27 2.056(7) . ? Fe2 C21 2.057(7) . ? Fe2 C23 2.062(6) . ? Fe2 C22 2.065(6) . ? Fe2 C28 2.067(8) . ? C21 C25 1.4200 . ? C21 C22 1.4200 . ? C21 H21 0.9500 . ? C22 C23 1.4200 . ? C22 H22 0.9500 . ? C23 C24 1.4200 . ? C23 H23 0.9500 . ? C24 C25 1.4200 . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.430(10) . ? C26 C30 1.441(10) . ? C26 C31 1.478(10) . ? C27 C28 1.424(12) . ? C27 H27 0.9500 . ? C28 C29 1.429(13) . ? C28 H28 0.9500 . ? C29 C30 1.462(10) . ? C29 H29 0.9500 . ? C30 S2 1.713(8) . ? C31 C32 1.386(10) . ? C31 C36 1.408(10) . ? C32 C33 1.389(11) . ? C32 H32 0.9500 . ? C33 C34 1.358(13) . ? C33 H33 0.9500 . ? C34 N35 1.339(12) . ? C34 H34 0.9500 . ? N35 C36 1.331(11) . ? C36 H36 0.9500 . ? S2 O37 1.411(6) . ? S2 O38 1.416(6) . ? S2 F39 1.575(5) . ? 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 -58.1(3) . . . . ? C5A C1A C2A Fe1 58.1(3) . . . . ? C1A C2A C3A C4A 0.0 . . . . ? Fe1 C2A C3A C4A -59.6(4) . . . . ? C1A C2A C3A Fe1 59.6(4) . . . . ? C2A C3A C4A C5A 0.0 . . . . ? Fe1 C3A C4A C5A -61.2(4) . . . . ? C2A C3A C4A Fe1 61.2(4) . . . . ? C2A C1A C5A C4A 0.0 . . . . ? Fe1 C1A C5A C4A 58.8(3) . . . . ? C2A C1A C5A Fe1 -58.8(4) . . . . ? C3A C4A C5A C1A 0.0 . . . . ? Fe1 C4A C5A C1A -60.7(3) . . . . ? C3A C4A C5A Fe1 60.7(3) . . . . ? C5B C1B C2B C3B 0.0 . . . . ? Fe1 C1B C2B C3B -61.9(6) . . . . ? C5B C1B C2B Fe1 61.9(6) . . . . ? C1B C2B C3B C4B 0.0 . . . . ? Fe1 C2B C3B C4B -60.0(6) . . . . ? C1B C2B C3B Fe1 60.0(6) . . . . ? C2B C3B C4B C5B 0.0 . . . . ? Fe1 C3B C4B C5B -57.5(6) . . . . ? C2B C3B C4B Fe1 57.5(6) . . . . ? C3B C4B C5B C1B 0.0 . . . . ? Fe1 C4B C5B C1B -57.8(5) . . . . ? C3B C4B C5B Fe1 57.8(5) . . . . ? C2B C1B C5B C4B 0.0 . . . . ? Fe1 C1B C5B C4B 60.6(6) . . . . ? C2B C1B C5B Fe1 -60.6(6) . . . . ? C10 C6 C7 C8 -0.2(9) . . . . ? C11 C6 C7 C8 -172.4(7) . . . . ? Fe1 C6 C7 C8 58.2(6) . . . . ? C10 C6 C7 Fe1 -58.4(5) . . . . ? C11 C6 C7 Fe1 129.4(8) . . . . ? C6 C7 C8 C9 -0.4(10) . . . . ? Fe1 C7 C8 C9 57.4(6) . . . . ? C6 C7 C8 Fe1 -57.9(6) . . . . ? C7 C8 C9 C10 0.9(10) . . . . ? Fe1 C8 C9 C10 59.3(5) . . . . ? C7 C8 C9 Fe1 -58.5(6) . . . . ? C8 C9 C10 C6 -1.0(9) . . . . ? Fe1 C9 C10 C6 60.2(5) . . . . ? C8 C9 C10 S1 -176.2(6) . . . . ? Fe1 C9 C10 S1 -115.0(6) . . . . ? C8 C9 C10 Fe1 -61.2(6) . . . . ? C7 C6 C10 C9 0.7(9) . . . . ? C11 C6 C10 C9 172.9(7) . . . . ? Fe1 C6 C10 C9 -59.7(5) . . . . ? C7 C6 C10 S1 175.9(6) . . . . ? C11 C6 C10 S1 -11.9(12) . . . . ? Fe1 C6 C10 S1 115.5(6) . . . . ? C7 C6 C10 Fe1 60.5(5) . . . . ? C11 C6 C10 Fe1 -127.4(8) . . . . ? C7 C6 C11 C16 -100.3(11) . . . . ? C10 C6 C11 C16 89.2(12) . . . . ? Fe1 C6 C11 C16 -3.0(13) . . . . ? C7 C6 C11 C12 81.1(11) . . . . ? C10 C6 C11 C12 -89.4(10) . . . . ? Fe1 C6 C11 C12 178.5(6) . . . . ? C16 C11 C12 C13 3.9(14) . . . . ? C6 C11 C12 C13 -177.4(9) . . . . ? C11 C12 C13 C14 0.2(15) . . . . ? C12 C13 C14 N15 -4.2(15) . . . . ? C13 C14 N15 C16 3.6(15) . . . . ? C14 N15 C16 C11 0.9(17) . . . . ? C12 C11 C16 N15 -4.7(16) . . . . ? C6 C11 C16 N15 176.8(10) . . . . ? C9 C10 S1 O18 5.8(10) . . . . ? C6 C10 S1 O18 -168.7(8) . . . . ? Fe1 C10 S1 O18 -80.8(7) . . . . ? C9 C10 S1 O17 144.2(7) . . . . ? C6 C10 S1 O17 -30.3(8) . . . . ? Fe1 C10 S1 O17 57.7(6) . . . . ? C9 C10 S1 F19 -106.1(7) . . . . ? C6 C10 S1 F19 79.4(7) . . . . ? Fe1 C10 S1 F19 167.3(4) . . . . ? C25 C21 C22 C23 0.0 . . . . ? Fe2 C21 C22 C23 59.4(2) . . . . ? C25 C21 C22 Fe2 -59.4(2) . . . . ? C21 C22 C23 C24 0.0 . . . . ? Fe2 C22 C23 C24 59.2(2) . . . . ? C21 C22 C23 Fe2 -59.2(2) . . . . ? C22 C23 C24 C25 0.0 . . . . ? Fe2 C23 C24 C25 59.6(2) . . . . ? C22 C23 C24 Fe2 -59.6(2) . . . . ? C22 C21 C25 C24 0.0 . . . . ? Fe2 C21 C25 C24 -59.8(2) . . . . ? C22 C21 C25 Fe2 59.8(2) . . . . ? C23 C24 C25 C21 0.0 . . . . ? Fe2 C24 C25 C21 60.0(2) . . . . ? C23 C24 C25 Fe2 -60.0(2) . . . . ? C30 C26 C27 C28 0.5(9) . . . . ? C31 C26 C27 C28 173.2(7) . . . . ? Fe2 C26 C27 C28 -58.6(6) . . . . ? C30 C26 C27 Fe2 59.1(5) . . . . ? C31 C26 C27 Fe2 -128.3(7) . . . . ? C26 C27 C28 C29 0.1(9) . . . . ? Fe2 C27 C28 C29 -57.8(5) . . . . ? C26 C27 C28 Fe2 58.0(5) . . . . ? C27 C28 C29 C30 -0.7(9) . . . . ? Fe2 C28 C29 C30 -58.9(5) . . . . ? C27 C28 C29 Fe2 58.2(6) . . . . ? C27 C26 C30 C29 -0.9(8) . . . . ? C31 C26 C30 C29 -173.3(7) . . . . ? Fe2 C26 C30 C29 59.1(5) . . . . ? C27 C26 C30 S2 -170.1(6) . . . . ? C31 C26 C30 S2 17.6(11) . . . . ? Fe2 C26 C30 S2 -110.1(6) . . . . ? C27 C26 C30 Fe2 -60.0(5) . . . . ? C31 C26 C30 Fe2 127.7(7) . . . . ? C28 C29 C30 C26 1.0(8) . . . . ? Fe2 C29 C30 C26 -59.3(5) . . . . ? C28 C29 C30 S2 170.8(6) . . . . ? Fe2 C29 C30 S2 110.5(6) . . . . ? C28 C29 C30 Fe2 60.4(5) . . . . ? C27 C26 C31 C32 -118.9(9) . . . . ? C30 C26 C31 C32 52.1(11) . . . . ? Fe2 C26 C31 C32 147.0(7) . . . . ? C27 C26 C31 C36 56.0(11) . . . . ? C30 C26 C31 C36 -133.0(8) . . . . ? Fe2 C26 C31 C36 -38.1(10) . . . . ? C36 C31 C32 C33 2.7(12) . . . . ? C26 C31 C32 C33 177.8(7) . . . . ? C31 C32 C33 C34 1.0(13) . . . . ? C32 C33 C34 N35 -4.2(15) . . . . ? C33 C34 N35 C36 3.2(14) . . . . ? C34 N35 C36 C31 1.0(13) . . . . ? C32 C31 C36 N35 -3.8(12) . . . . ? C26 C31 C36 N35 -178.9(7) . . . . ? C26 C30 S2 O37 19.8(8) . . . . ? C29 C30 S2 O37 -147.9(6) . . . . ? Fe2 C30 S2 O37 -65.5(5) . . . . ? C26 C30 S2 O38 158.9(7) . . . . ? C29 C30 S2 O38 -8.8(8) . . . . ? Fe2 C30 S2 O38 73.6(5) . . . . ? C26 C30 S2 F39 -90.1(7) . . . . ? C29 C30 S2 F39 102.2(6) . . . . ? Fe2 C30 S2 F39 -175.4(4) . . . . ?