#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:40:48 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270122 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708623.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_7708623 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 F Fe I O2 S' _chemical_formula_sum 'C10 H8 F Fe I O2 S' _chemical_formula_weight 393.97 _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 112.104(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.0316(7) _cell_length_b 10.8408(6) _cell_length_c 15.2542(6) _cell_measurement_reflns_used 5650 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.3133 _cell_measurement_theta_min 2.4818 _cell_measurement_wavelength 0.710730 _cell_volume 2303.05(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 0.998 _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 -0.0262417 _diffrn_orient_matrix_UB_12 0.0858490 _diffrn_orient_matrix_UB_13 -0.0108500 _diffrn_orient_matrix_UB_21 0.0661490 _diffrn_orient_matrix_UB_22 0.0336014 _diffrn_orient_matrix_UB_23 0.0334747 _diffrn_orient_matrix_UB_31 0.0095664 _diffrn_orient_matrix_UB_32 0.0031495 _diffrn_orient_matrix_UB_33 -0.0613855 _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 0.0412 _diffrn_reflns_av_unetI/netI 0.0458 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 17921 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.520 _diffrn_reflns_theta_min 1.462 _exptl_absorpt_coefficient_mu 4.164 _exptl_absorpt_correction_T_max 0.417 _exptl_absorpt_correction_T_min 0.317 _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 2.273 _exptl_crystal_description prism _exptl_crystal_F_000 1504 _exptl_crystal_size_max 0.530 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.210 _refine_diff_density_max 1.737 _refine_diff_density_min -1.500 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 309 _refine_ls_number_reflns 5275 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.175 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0552 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+20.6271P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1092 _refine_ls_wR_factor_ref 0.1139 _reflns_number_gt 4345 _reflns_number_total 5275 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d1dt03492h2.cif _cod_data_source_block WE12781_2 _cod_original_cell_volume 2303.04(19) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7708623 _shelx_res_file ; TITL WE12781 [Space group= P2(1)/c] job.res created by SHELXL-2018/3 at 14:50:01 on 22-Jan-2021 CELL 0.71073 15.0316 10.8408 15.2542 90.000 112.104 90.000 ZERR 8.00 0.0007 0.0006 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H F FE I O S UNIT 80 64 8 8 8 16 8 MERG 2 EADP I1A I1B EADP I2A I2B EADP S1A S1B EADP S2A S2B EADP F11a f11b EADP O12A O12B O13A O13B EADP F31a f31b EADP O32A O32B O33A O33B FMAP 2 PLAN 20 SIZE 0.21 0.32 0.53 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.000000 20.627100 FVAR 0.19502 0.76671 0.78739 MOLE 1 FE1 4 0.885550 0.354100 0.649466 11.00000 0.01339 0.01349 = 0.01946 -0.00186 0.00119 -0.00084 C1 1 0.935236 0.442271 0.778596 11.00000 0.02368 0.04209 = 0.01808 -0.01160 0.00257 -0.00548 AFIX 43 H1 2 0.911795 0.432779 0.827998 11.00000 -1.20000 AFIX 0 C2 1 1.008718 0.371884 0.766071 11.00000 0.02005 0.02561 = 0.02144 -0.00346 -0.00816 -0.00382 AFIX 43 H2 2 1.042364 0.305667 0.805387 11.00000 -1.20000 AFIX 0 C3 1 1.024056 0.415602 0.686036 11.00000 0.01530 0.02878 = 0.03092 -0.00830 0.00410 -0.00671 AFIX 43 H3 2 1.070245 0.385554 0.662613 11.00000 -1.20000 AFIX 0 C4 1 0.957594 0.513147 0.646659 11.00000 0.02504 0.02278 = 0.02296 0.00056 -0.00276 -0.00864 AFIX 43 H4 2 0.951006 0.559207 0.591577 11.00000 -1.20000 AFIX 0 C5 1 0.902838 0.529669 0.704001 11.00000 0.02453 0.01658 = 0.04486 -0.01668 0.00404 0.00049 AFIX 43 H5 2 0.853323 0.588738 0.694162 11.00000 -1.20000 AFIX 0 C6 1 0.809438 0.305272 0.515215 11.00000 0.01513 0.03106 = 0.01810 -0.01051 0.00569 -0.00449 C7 1 0.872640 0.206017 0.563917 11.00000 0.02020 0.02394 = 0.05015 -0.02176 0.00156 -0.00031 AFIX 43 H7 2 0.921240 0.170872 0.546078 11.00000 -1.20000 AFIX 0 C8 1 0.851173 0.170241 0.640678 11.00000 0.02669 0.01938 = 0.04130 0.00331 -0.00876 -0.00830 AFIX 43 H8 2 0.883075 0.106749 0.684038 11.00000 -1.20000 AFIX 0 C9 1 0.775059 0.241944 0.644890 11.00000 0.02266 0.02542 = 0.02350 0.00712 -0.00172 -0.00499 AFIX 43 H9 2 0.746399 0.235606 0.690598 11.00000 -1.20000 AFIX 0 C10 1 0.748912 0.326478 0.567056 11.00000 0.01900 0.01456 = 0.01765 -0.00110 0.00765 -0.00656 PART 1 I1A 5 0.804892 0.390543 0.390055 21.00000 0.04545 0.07388 = 0.02440 -0.01441 0.02123 -0.02876 S1A 7 0.651023 0.439373 0.547832 21.00000 0.06548 0.02515 = 0.02025 -0.00478 0.01320 -0.01059 F11A 3 0.568968 0.355211 0.482732 21.00000 0.01948 0.04970 = 0.03344 -0.00327 0.00535 0.00013 O12A 6 0.643055 0.454020 0.630678 21.00000 0.03715 0.04253 = 0.03607 -0.00188 0.00986 0.01020 O13A 6 0.664718 0.528755 0.488321 21.00000 0.03715 0.04253 = 0.03607 -0.00188 0.00986 0.01020 PART 2 I1B 5 0.640388 0.449060 0.529919 -21.00000 0.04545 0.07388 = 0.02440 -0.01441 0.02123 -0.02876 S1B 7 0.830536 0.360234 0.423659 -21.00000 0.06548 0.02515 = 0.02025 -0.00478 0.01320 -0.01059 F11B 3 0.902193 0.331110 0.414488 -21.00000 0.01948 0.04970 = 0.03344 -0.00327 0.00535 0.00013 O12B 6 0.797779 0.498823 0.421132 -21.00000 0.03715 0.04253 = 0.03607 -0.00188 0.00986 0.01020 O13B 6 0.735906 0.313179 0.342146 -21.00000 0.03715 0.04253 = 0.03607 -0.00188 0.00986 0.01020 MOLE 2 PART 0 FE2 4 0.395460 0.412597 0.134985 11.00000 0.01523 0.01263 = 0.01489 0.00123 0.00175 -0.00002 C21 1 0.467981 0.251638 0.134234 11.00000 0.02394 0.02416 = 0.02665 0.00193 0.00351 0.01264 AFIX 43 H21 2 0.464428 0.204875 0.080347 11.00000 -1.20000 AFIX 0 C22 1 0.408569 0.236787 0.188047 11.00000 0.03365 0.01311 = 0.03179 0.01209 0.00657 0.00455 AFIX 43 H22 2 0.357969 0.178781 0.175994 11.00000 -1.20000 AFIX 0 C23 1 0.438865 0.324243 0.262550 11.00000 0.03494 0.02393 = 0.01710 0.00852 0.00565 0.00811 AFIX 43 H23 2 0.412417 0.334510 0.309684 11.00000 -1.20000 AFIX 0 C24 1 0.515425 0.393811 0.254696 11.00000 0.02942 0.02170 = 0.01842 0.00334 -0.00784 -0.00050 AFIX 43 H24 2 0.548947 0.459130 0.295179 11.00000 -1.20000 AFIX 0 C25 1 0.532804 0.348543 0.175974 11.00000 0.01416 0.03601 = 0.03090 0.01533 -0.00022 0.00540 AFIX 43 H25 2 0.580466 0.378445 0.154486 11.00000 -1.20000 AFIX 0 C26 1 0.311891 0.457518 0.001157 11.00000 0.01379 0.02006 = 0.01231 -0.00047 0.00114 0.00127 C27 1 0.379528 0.553868 0.041706 11.00000 0.01997 0.02282 = 0.02575 0.00925 0.00149 -0.00046 AFIX 43 H27 2 0.426132 0.582889 0.018455 11.00000 -1.20000 AFIX 0 C28 1 0.365420 0.598299 0.121644 11.00000 0.02189 0.01304 = 0.02753 -0.00027 -0.00323 -0.00131 AFIX 43 H28 2 0.400380 0.663894 0.160812 11.00000 -1.20000 AFIX 0 C29 1 0.291804 0.531220 0.135105 11.00000 0.02218 0.01665 = 0.02103 -0.00196 0.00337 0.00417 AFIX 43 H29 2 0.269488 0.542305 0.185151 11.00000 -1.20000 AFIX 0 C30 1 0.256435 0.443527 0.060429 11.00000 0.01512 0.01597 = 0.01817 0.00205 0.00544 0.00219 PART 1 I2A 5 0.294495 0.370653 -0.125937 31.00000 0.03014 0.03729 = 0.01988 0.00035 0.01181 0.00525 S2A 7 0.171559 0.334218 0.054672 31.00000 0.02028 0.02511 = 0.02522 0.00153 0.00457 0.00349 F31A 3 0.077538 0.415642 0.003421 31.00000 0.01692 0.04320 = 0.04736 0.00080 0.00559 -0.00243 O32A 6 0.165329 0.240754 -0.011294 31.00000 0.03576 0.03446 = 0.03290 -0.00750 0.01591 -0.01383 O33A 6 0.170496 0.310780 0.144424 31.00000 0.03576 0.03446 = 0.03290 -0.00750 0.01591 -0.01383 PART 2 I2B 5 0.134418 0.336839 0.038436 -31.00000 0.03014 0.03729 = 0.01988 0.00035 0.01181 0.00525 S2B 7 0.310072 0.364863 -0.092123 -31.00000 0.02028 0.02511 = 0.02522 0.00153 0.00457 0.00349 F31B 3 0.246841 0.450082 -0.177845 -31.00000 0.01692 0.04320 = 0.04736 0.00080 0.00559 -0.00243 O32B 6 0.255057 0.258536 -0.101650 -31.00000 0.03576 0.03446 = 0.03290 -0.00750 0.01591 -0.01383 O33B 6 0.403863 0.362468 -0.095348 -31.00000 0.03576 0.03446 = 0.03290 -0.00750 0.01591 -0.01383 HKLF 4 REM WE12781 [Space group= P2(1)/c] REM wR2 = 0.1139, GooF = S = 1.175, Restrained GooF = 1.175 for all data REM R1 = 0.0552 for 4345 Fo > 4sig(Fo) and 0.0691 for all 5275 data REM 309 parameters refined using 0 restraints END WGHT 0.0000 21.0248 REM Highest difference peak 1.737, deepest hole -1.500, 1-sigma level 0.152 Q1 1 0.8451 0.3363 0.3985 11.00000 0.05 1.74 Q2 1 0.1247 0.3162 0.0002 11.00000 0.05 1.04 Q3 1 0.6341 0.4993 0.5625 11.00000 0.05 0.77 Q4 1 0.6574 0.5165 0.5313 11.00000 0.05 0.76 Q5 1 0.1621 0.2605 0.1302 11.00000 0.05 0.65 Q6 1 0.6466 0.4060 0.6449 11.00000 0.05 0.61 Q7 1 0.2894 0.4464 -0.1734 11.00000 0.05 0.48 Q8 1 0.1924 0.5812 0.2110 11.00000 0.05 0.48 Q9 1 0.8723 0.3503 0.7090 11.00000 0.05 0.47 Q10 1 0.1794 0.3543 0.1786 11.00000 0.05 0.47 Q11 1 0.7697 0.3172 0.5284 11.00000 0.05 0.47 Q12 1 0.8119 0.6044 0.4239 11.00000 0.05 0.47 Q13 1 0.9549 0.3152 0.4389 11.00000 0.05 0.47 Q14 1 0.7601 0.2726 0.3411 11.00000 0.05 0.47 Q15 1 0.9365 0.5201 0.6755 11.00000 0.05 0.46 Q16 1 0.4357 0.6027 0.2623 11.00000 0.05 0.45 Q17 1 0.9449 0.5240 0.7701 11.00000 0.05 0.45 Q18 1 0.4982 0.6032 0.2523 11.00000 0.05 0.45 Q19 1 0.8427 0.4798 0.4364 11.00000 0.05 0.44 Q20 1 0.9770 0.1581 0.6312 11.00000 0.05 0.44 ; _shelx_res_checksum 71267 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 0.88555(6) 0.35410(8) 0.64947(6) 0.01690(19) Uani 1 1 d . . . . . C1 C 0.9352(4) 0.4423(7) 0.7786(5) 0.0295(15) Uani 1 1 d . . . . . H1 H 0.911795 0.432779 0.827998 0.035 Uiso 1 1 calc R U . . . C2 C 1.0087(4) 0.3719(7) 0.7661(4) 0.0270(14) Uani 1 1 d . . . . . H2 H 1.042364 0.305667 0.805387 0.032 Uiso 1 1 calc R U . . . C3 C 1.0241(4) 0.4156(7) 0.6860(5) 0.0263(14) Uani 1 1 d . . . . . H3 H 1.070245 0.385554 0.662613 0.032 Uiso 1 1 calc R U . . . C4 C 0.9576(4) 0.5131(6) 0.6467(5) 0.0270(15) Uani 1 1 d . . . . . H4 H 0.951006 0.559207 0.591577 0.032 Uiso 1 1 calc R U . . . C5 C 0.9028(5) 0.5297(6) 0.7040(5) 0.0313(16) Uani 1 1 d . . . . . H5 H 0.853323 0.588738 0.694162 0.038 Uiso 1 1 calc R U . . . C6 C 0.8094(4) 0.3053(6) 0.5152(4) 0.0216(13) Uani 1 1 d . . . . . C7 C 0.8726(5) 0.2060(7) 0.5639(6) 0.0348(18) Uani 1 1 d . . . . . H7 H 0.921240 0.170872 0.546078 0.042 Uiso 1 1 calc R U . . . C8 C 0.8512(5) 0.1702(7) 0.6407(5) 0.0354(18) Uani 1 1 d . . . . . H8 H 0.883075 0.106749 0.684038 0.043 Uiso 1 1 calc R U . . . C9 C 0.7751(4) 0.2419(6) 0.6449(5) 0.0269(14) Uani 1 1 d . . . . . H9 H 0.746399 0.235606 0.690598 0.032 Uiso 1 1 calc R U . . . C10 C 0.7489(4) 0.3265(6) 0.5671(4) 0.0169(12) Uani 1 1 d . . . . . I1A I 0.80489(6) 0.39054(10) 0.39005(5) 0.0455(3) Uani 0.7667(19) 1 d . . P A 1 S1A S 0.6510(4) 0.4394(5) 0.5478(3) 0.0378(10) Uani 0.7667(19) 1 d . . P A 1 F11A F 0.5690(3) 0.3552(6) 0.4827(4) 0.0356(12) Uani 0.7667(19) 1 d . . P A 1 O12A O 0.6431(5) 0.4540(7) 0.6307(5) 0.0397(11) Uani 0.7667(19) 1 d . . P A 1 O13A O 0.6647(5) 0.5288(7) 0.4883(5) 0.0397(11) Uani 0.7667(19) 1 d . . P A 1 I1B I 0.6404(4) 0.4491(6) 0.5299(4) 0.0455(3) Uani 0.2333(19) 1 d . . P A 2 S1B S 0.8305(9) 0.3602(10) 0.4237(7) 0.0378(10) Uani 0.2333(19) 1 d . . P A 2 F11B F 0.9022(11) 0.3311(18) 0.4145(12) 0.0356(12) Uani 0.2333(19) 1 d . . P A 2 O12B O 0.7978(16) 0.499(2) 0.4211(16) 0.0397(11) Uani 0.2333(19) 1 d . . P A 2 O13B O 0.7359(15) 0.313(2) 0.3421(15) 0.0397(11) Uani 0.2333(19) 1 d . . P A 2 Fe2 Fe 0.39546(6) 0.41260(8) 0.13499(6) 0.01539(18) Uani 1 1 d . . . . . C21 C 0.4680(4) 0.2516(6) 0.1342(5) 0.0267(14) Uani 1 1 d . . . . . H21 H 0.464428 0.204875 0.080347 0.032 Uiso 1 1 calc R U . . . C22 C 0.4086(5) 0.2368(6) 0.1880(5) 0.0279(15) Uani 1 1 d . . . . . H22 H 0.357969 0.178781 0.175994 0.033 Uiso 1 1 calc R U . . . C23 C 0.4389(5) 0.3242(6) 0.2626(4) 0.0265(14) Uani 1 1 d . . . . . H23 H 0.412417 0.334510 0.309684 0.032 Uiso 1 1 calc R U . . . C24 C 0.5154(5) 0.3938(6) 0.2547(4) 0.0281(15) Uani 1 1 d . . . . . H24 H 0.548947 0.459130 0.295179 0.034 Uiso 1 1 calc R U . . . C25 C 0.5328(4) 0.3485(7) 0.1760(5) 0.0296(16) Uani 1 1 d . . . . . H25 H 0.580466 0.378445 0.154486 0.035 Uiso 1 1 calc R U . . . C26 C 0.3119(4) 0.4575(6) 0.0012(4) 0.0165(12) Uani 1 1 d . . . . . C27 C 0.3795(4) 0.5539(6) 0.0417(4) 0.0249(14) Uani 1 1 d . . . . . H27 H 0.426132 0.582889 0.018455 0.030 Uiso 1 1 calc R U . . . C28 C 0.3654(4) 0.5983(6) 0.1216(4) 0.0245(14) Uani 1 1 d . . . . . H28 H 0.400380 0.663894 0.160812 0.029 Uiso 1 1 calc R U . . . C29 C 0.2918(4) 0.5312(6) 0.1351(4) 0.0213(13) Uani 1 1 d . . . . . H29 H 0.269488 0.542305 0.185151 0.026 Uiso 1 1 calc R U . . . C30 C 0.2564(4) 0.4435(6) 0.0604(4) 0.0167(12) Uani 1 1 d . . . . . I2A I 0.29449(5) 0.37065(7) -0.12594(4) 0.02840(18) Uani 0.7874(16) 1 d . . P B 1 S2A S 0.1716(2) 0.3342(2) 0.05467(18) 0.0247(5) Uani 0.7874(16) 1 d . . P B 1 F31A F 0.0775(3) 0.4156(5) 0.0034(4) 0.0377(12) Uani 0.7874(16) 1 d . . P B 1 O32A O 0.1653(4) 0.2408(6) -0.0113(4) 0.0335(10) Uani 0.7874(16) 1 d . . P B 1 O33A O 0.1705(4) 0.3108(6) 0.1444(4) 0.0335(10) Uani 0.7874(16) 1 d . . P B 1 I2B I 0.1344(2) 0.3368(3) 0.03844(19) 0.02840(18) Uani 0.2126(16) 1 d . . P B 2 S2B S 0.3101(7) 0.3649(11) -0.0921(8) 0.0247(5) Uani 0.2126(16) 1 d . . P B 2 F31B F 0.2468(12) 0.450(2) -0.1778(14) 0.0377(12) Uani 0.2126(16) 1 d . . P B 2 O32B O 0.2551(16) 0.259(2) -0.1017(16) 0.0335(10) Uani 0.2126(16) 1 d . . P B 2 O33B O 0.4039(16) 0.362(2) -0.0953(16) 0.0335(10) Uani 0.2126(16) 1 d . . P B 2 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 0.0134(4) 0.0135(4) 0.0195(4) -0.0019(3) 0.0012(3) -0.0008(3) C1 0.024(3) 0.042(4) 0.018(3) -0.012(3) 0.003(3) -0.005(3) C2 0.020(3) 0.026(4) 0.021(3) -0.003(3) -0.008(2) -0.004(3) C3 0.015(3) 0.029(4) 0.031(3) -0.008(3) 0.004(2) -0.007(3) C4 0.025(3) 0.023(4) 0.023(3) 0.001(3) -0.003(3) -0.009(3) C5 0.025(3) 0.017(3) 0.045(4) -0.017(3) 0.004(3) 0.000(3) C6 0.015(3) 0.031(4) 0.018(3) -0.011(3) 0.006(2) -0.004(2) C7 0.020(3) 0.024(4) 0.050(5) -0.022(3) 0.002(3) 0.000(3) C8 0.027(3) 0.019(4) 0.041(4) 0.003(3) -0.009(3) -0.008(3) C9 0.023(3) 0.025(4) 0.023(3) 0.007(3) -0.002(3) -0.005(3) C10 0.019(3) 0.015(3) 0.018(3) -0.001(2) 0.008(2) -0.007(2) I1A 0.0455(4) 0.0739(7) 0.0244(4) -0.0144(4) 0.0212(3) -0.0288(4) S1A 0.065(2) 0.0251(14) 0.020(2) -0.0048(14) 0.0132(17) -0.0106(13) F11A 0.019(2) 0.050(4) 0.033(3) -0.003(2) 0.005(2) 0.000(2) O12A 0.037(2) 0.043(3) 0.036(3) -0.002(2) 0.010(2) 0.010(2) O13A 0.037(2) 0.043(3) 0.036(3) -0.002(2) 0.010(2) 0.010(2) I1B 0.0455(4) 0.0739(7) 0.0244(4) -0.0144(4) 0.0212(3) -0.0288(4) S1B 0.065(2) 0.0251(14) 0.020(2) -0.0048(14) 0.0132(17) -0.0106(13) F11B 0.019(2) 0.050(4) 0.033(3) -0.003(2) 0.005(2) 0.000(2) O12B 0.037(2) 0.043(3) 0.036(3) -0.002(2) 0.010(2) 0.010(2) O13B 0.037(2) 0.043(3) 0.036(3) -0.002(2) 0.010(2) 0.010(2) Fe2 0.0152(4) 0.0126(4) 0.0149(4) 0.0012(3) 0.0017(3) 0.0000(3) C21 0.024(3) 0.024(4) 0.027(3) 0.002(3) 0.004(3) 0.013(3) C22 0.034(3) 0.013(3) 0.032(4) 0.012(3) 0.007(3) 0.005(3) C23 0.035(3) 0.024(4) 0.017(3) 0.009(3) 0.006(3) 0.008(3) C24 0.029(3) 0.022(4) 0.018(3) 0.003(3) -0.008(3) 0.000(3) C25 0.014(3) 0.036(4) 0.031(4) 0.015(3) 0.000(2) 0.005(3) C26 0.014(2) 0.020(3) 0.012(3) 0.000(2) 0.001(2) 0.001(2) C27 0.020(3) 0.023(4) 0.026(3) 0.009(3) 0.001(2) 0.000(3) C28 0.022(3) 0.013(3) 0.028(3) 0.000(3) -0.003(2) -0.001(2) C29 0.022(3) 0.017(3) 0.021(3) -0.002(2) 0.003(2) 0.004(2) C30 0.015(3) 0.016(3) 0.018(3) 0.002(2) 0.005(2) 0.002(2) I2A 0.0301(3) 0.0373(4) 0.0199(3) 0.0003(3) 0.0118(3) 0.0052(3) S2A 0.0203(11) 0.0251(12) 0.0252(12) 0.0015(9) 0.0046(10) 0.0035(9) F31A 0.017(2) 0.043(3) 0.047(3) 0.001(3) 0.006(2) -0.002(2) O32A 0.036(2) 0.034(3) 0.033(2) -0.0075(19) 0.0159(19) -0.0138(19) O33A 0.036(2) 0.034(3) 0.033(2) -0.0075(19) 0.0159(19) -0.0138(19) I2B 0.0301(3) 0.0373(4) 0.0199(3) 0.0003(3) 0.0118(3) 0.0052(3) S2B 0.0203(11) 0.0251(12) 0.0252(12) 0.0015(9) 0.0046(10) 0.0035(9) F31B 0.017(2) 0.043(3) 0.047(3) 0.001(3) 0.006(2) -0.002(2) O32B 0.036(2) 0.034(3) 0.033(2) -0.0075(19) 0.0159(19) -0.0138(19) O33B 0.036(2) 0.034(3) 0.033(2) -0.0075(19) 0.0159(19) -0.0138(19) 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' I I -0.4742 1.8119 '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 42.0(2) . . ? C10 Fe1 C7 69.4(3) . . ? C6 Fe1 C7 41.9(3) . . ? C10 Fe1 C2 161.9(3) . . ? C6 Fe1 C2 154.0(3) . . ? C7 Fe1 C2 118.1(3) . . ? C10 Fe1 C9 41.7(2) . . ? C6 Fe1 C9 70.3(3) . . ? C7 Fe1 C9 68.1(3) . . ? C2 Fe1 C9 123.2(3) . . ? C10 Fe1 C4 122.9(3) . . ? C6 Fe1 C4 107.7(3) . . ? C7 Fe1 C4 125.2(3) . . ? C2 Fe1 C4 67.9(3) . . ? C9 Fe1 C4 159.0(3) . . ? C10 Fe1 C8 68.7(3) . . ? C6 Fe1 C8 69.1(3) . . ? C7 Fe1 C8 39.6(3) . . ? C2 Fe1 C8 105.8(3) . . ? C9 Fe1 C8 40.2(3) . . ? C4 Fe1 C8 160.1(3) . . ? C10 Fe1 C3 157.2(3) . . ? C6 Fe1 C3 119.6(3) . . ? C7 Fe1 C3 105.8(3) . . ? C2 Fe1 C3 40.2(3) . . ? C9 Fe1 C3 158.9(3) . . ? C4 Fe1 C3 40.6(3) . . ? C8 Fe1 C3 122.6(3) . . ? C10 Fe1 C5 109.8(3) . . ? C6 Fe1 C5 126.5(3) . . ? C7 Fe1 C5 163.6(3) . . ? C2 Fe1 C5 67.9(3) . . ? C9 Fe1 C5 122.9(3) . . ? C4 Fe1 C5 40.5(3) . . ? C8 Fe1 C5 156.5(3) . . ? C3 Fe1 C5 68.2(3) . . ? C10 Fe1 C1 126.3(2) . . ? C6 Fe1 C1 164.0(3) . . ? C7 Fe1 C1 153.3(3) . . ? C2 Fe1 C1 40.4(3) . . ? C9 Fe1 C1 107.9(3) . . ? C4 Fe1 C1 67.9(3) . . ? C8 Fe1 C1 120.3(3) . . ? C3 Fe1 C1 67.9(3) . . ? C5 Fe1 C1 40.3(3) . . ? C2 C1 C5 107.6(6) . . ? C2 C1 Fe1 69.0(4) . . ? C5 C1 Fe1 69.6(4) . . ? C2 C1 H1 126.2 . . ? C5 C1 H1 126.2 . . ? Fe1 C1 H1 126.8 . . ? C3 C2 C1 109.1(6) . . ? C3 C2 Fe1 70.5(3) . . ? C1 C2 Fe1 70.7(3) . . ? C3 C2 H2 125.5 . . ? C1 C2 H2 125.5 . . ? Fe1 C2 H2 124.9 . . ? C2 C3 C4 107.4(6) . . ? C2 C3 Fe1 69.3(3) . . ? C4 C3 Fe1 69.4(3) . . ? C2 C3 H3 126.3 . . ? C4 C3 H3 126.3 . . ? Fe1 C3 H3 126.6 . . ? C5 C4 C3 108.1(6) . . ? C5 C4 Fe1 70.1(4) . . ? C3 C4 Fe1 70.0(4) . . ? C5 C4 H4 125.9 . . ? C3 C4 H4 125.9 . . ? Fe1 C4 H4 125.6 . . ? C1 C5 C4 107.8(6) . . ? C1 C5 Fe1 70.1(4) . . ? C4 C5 Fe1 69.4(4) . . ? C1 C5 H5 126.1 . . ? C4 C5 H5 126.1 . . ? Fe1 C5 H5 126.0 . . ? C10 C6 C7 105.5(6) . . ? C10 C6 S1B 140.5(7) . . ? C7 C6 S1B 113.9(6) . . ? C10 C6 Fe1 68.3(3) . . ? C7 C6 Fe1 70.1(4) . . ? S1B C6 Fe1 123.4(5) . . ? C10 C6 I1A 128.5(5) . . ? C7 C6 I1A 125.9(5) . . ? Fe1 C6 I1A 128.6(3) . . ? C8 C7 C6 109.1(6) . . ? C8 C7 Fe1 71.0(4) . . ? C6 C7 Fe1 68.1(4) . . ? C8 C7 H7 125.5 . . ? C6 C7 H7 125.5 . . ? Fe1 C7 H7 127.1 . . ? C7 C8 C9 109.7(6) . . ? C7 C8 Fe1 69.5(4) . . ? C9 C8 Fe1 69.4(4) . . ? C7 C8 H8 125.1 . . ? C9 C8 H8 125.1 . . ? Fe1 C8 H8 127.6 . . ? C8 C9 C10 106.9(6) . . ? C8 C9 Fe1 70.4(4) . . ? C10 C9 Fe1 67.2(3) . . ? C8 C9 H9 126.6 . . ? C10 C9 H9 126.6 . . ? Fe1 C9 H9 127.4 . . ? C6 C10 C9 108.8(6) . . ? C6 C10 S1A 130.7(5) . . ? C9 C10 S1A 120.5(5) . . ? C6 C10 Fe1 69.7(3) . . ? C9 C10 Fe1 71.1(3) . . ? S1A C10 Fe1 124.9(4) . . ? C6 C10 I1B 124.5(5) . . ? C9 C10 I1B 126.6(5) . . ? Fe1 C10 I1B 127.9(3) . . ? O12A S1A O13A 128.8(6) . . ? O12A S1A F11A 110.2(5) . . ? O13A S1A F11A 105.5(4) . . ? O12A S1A C10 106.3(4) . . ? O13A S1A C10 105.0(5) . . ? F11A S1A C10 96.1(4) . . ? F11B S1B O12B 122.9(15) . . ? F11B S1B O13B 114.3(14) . . ? O12B S1B O13B 96.2(14) . . ? F11B S1B C6 118.5(12) . . ? O12B S1B C6 101.9(11) . . ? O13B S1B C6 98.4(11) . . ? C30 Fe2 C26 42.4(2) . . ? C30 Fe2 C29 41.5(2) . . ? C26 Fe2 C29 70.1(2) . . ? C30 Fe2 C24 155.7(3) . . ? C26 Fe2 C24 159.6(3) . . ? C29 Fe2 C24 119.1(3) . . ? C30 Fe2 C25 162.4(3) . . ? C26 Fe2 C25 124.5(3) . . ? C29 Fe2 C25 155.2(3) . . ? C24 Fe2 C25 40.5(3) . . ? C30 Fe2 C27 69.8(2) . . ? C26 Fe2 C27 41.2(2) . . ? C29 Fe2 C27 68.6(3) . . ? C24 Fe2 C27 122.1(3) . . ? C25 Fe2 C27 108.0(3) . . ? C30 Fe2 C23 120.8(3) . . ? C26 Fe2 C23 158.9(3) . . ? C29 Fe2 C23 105.5(3) . . ? C24 Fe2 C23 40.7(3) . . ? C25 Fe2 C23 68.0(3) . . ? C27 Fe2 C23 157.9(3) . . ? C30 Fe2 C22 107.8(3) . . ? C26 Fe2 C22 123.8(3) . . ? C29 Fe2 C22 123.4(3) . . ? C24 Fe2 C22 68.4(3) . . ? C25 Fe2 C22 68.1(3) . . ? C27 Fe2 C22 160.1(3) . . ? C23 Fe2 C22 40.5(3) . . ? C30 Fe2 C28 68.6(2) . . ? C26 Fe2 C28 68.5(2) . . ? C29 Fe2 C28 40.2(2) . . ? C24 Fe2 C28 105.9(3) . . ? C25 Fe2 C28 121.5(3) . . ? C27 Fe2 C28 39.9(3) . . ? C23 Fe2 C28 122.2(3) . . ? C22 Fe2 C28 159.0(3) . . ? C30 Fe2 C21 125.6(3) . . ? C26 Fe2 C21 109.2(3) . . ? C29 Fe2 C21 161.6(3) . . ? C24 Fe2 C21 68.2(3) . . ? C25 Fe2 C21 40.3(3) . . ? C27 Fe2 C21 123.7(3) . . ? C23 Fe2 C21 68.2(3) . . ? C22 Fe2 C21 40.8(3) . . ? C28 Fe2 C21 157.8(3) . . ? C25 C21 C22 107.4(6) . . ? C25 C21 Fe2 69.1(4) . . ? C22 C21 Fe2 69.3(4) . . ? C25 C21 H21 126.3 . . ? C22 C21 H21 126.3 . . ? Fe2 C21 H21 126.8 . . ? C23 C22 C21 107.6(6) . . ? C23 C22 Fe2 69.4(4) . . ? C21 C22 Fe2 70.0(4) . . ? C23 C22 H22 126.2 . . ? C21 C22 H22 126.2 . . ? Fe2 C22 H22 126.0 . . ? C22 C23 C24 108.3(6) . . ? C22 C23 Fe2 70.0(4) . . ? C24 C23 Fe2 69.4(4) . . ? C22 C23 H23 125.8 . . ? C24 C23 H23 125.8 . . ? Fe2 C23 H23 126.2 . . ? C25 C24 C23 107.7(6) . . ? C25 C24 Fe2 69.9(3) . . ? C23 C24 Fe2 69.9(3) . . ? C25 C24 H24 126.2 . . ? C23 C24 H24 126.2 . . ? Fe2 C24 H24 125.6 . . ? C24 C25 C21 109.0(6) . . ? C24 C25 Fe2 69.6(4) . . ? C21 C25 Fe2 70.6(3) . . ? C24 C25 H25 125.5 . . ? C21 C25 H25 125.5 . . ? Fe2 C25 H25 125.8 . . ? C27 C26 C30 106.8(5) . . ? C27 C26 S2B 124.7(6) . . ? C30 C26 S2B 128.0(6) . . ? C27 C26 Fe2 70.5(3) . . ? C30 C26 Fe2 68.2(3) . . ? S2B C26 Fe2 120.2(5) . . ? C27 C26 I2A 123.7(4) . . ? C30 C26 I2A 129.3(4) . . ? Fe2 C26 I2A 130.3(3) . . ? C28 C27 C26 108.2(5) . . ? C28 C27 Fe2 70.6(4) . . ? C26 C27 Fe2 68.3(3) . . ? C28 C27 H27 125.9 . . ? C26 C27 H27 125.9 . . ? Fe2 C27 H27 126.8 . . ? C27 C28 C29 109.6(6) . . ? C27 C28 Fe2 69.5(4) . . ? C29 C28 Fe2 68.5(4) . . ? C27 C28 H28 125.2 . . ? C29 C28 H28 125.2 . . ? Fe2 C28 H28 128.4 . . ? C28 C29 C30 107.9(5) . . ? C28 C29 Fe2 71.3(4) . . ? C30 C29 Fe2 68.3(3) . . ? C28 C29 H29 126.1 . . ? C30 C29 H29 126.1 . . ? Fe2 C29 H29 125.9 . . ? C29 C30 C26 107.4(5) . . ? C29 C30 S2A 123.2(5) . . ? C26 C30 S2A 129.0(5) . . ? C29 C30 Fe2 70.2(3) . . ? C26 C30 Fe2 69.4(3) . . ? S2A C30 Fe2 120.7(3) . . ? C29 C30 I2B 122.7(4) . . ? C26 C30 I2B 129.4(4) . . ? Fe2 C30 I2B 131.8(3) . . ? O33A S2A O32A 123.2(4) . . ? O33A S2A F31A 104.2(4) . . ? O32A S2A F31A 103.8(4) . . ? O33A S2A C30 110.9(3) . . ? O32A S2A C30 112.4(3) . . ? F31A S2A C30 98.4(3) . . ? O32B S2B O33B 122.4(16) . . ? O32B S2B F31B 104.3(14) . . ? O33B S2B F31B 105.9(14) . . ? O32B S2B C26 113.0(12) . . ? O33B S2B C26 109.1(11) . . ? F31B S2B C26 99.1(10) . . ? 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 1.986(6) . ? Fe1 C6 2.005(6) . ? Fe1 C7 2.032(7) . ? Fe1 C2 2.037(6) . ? Fe1 C9 2.038(7) . ? Fe1 C4 2.045(7) . ? Fe1 C8 2.051(7) . ? Fe1 C3 2.053(6) . ? Fe1 C5 2.054(7) . ? Fe1 C1 2.060(6) . ? C1 C2 1.413(10) . ? C1 C5 1.419(10) . ? C1 H1 0.9500 . ? C2 C3 1.407(10) . ? C2 H2 0.9500 . ? C3 C4 1.423(9) . ? C3 H3 0.9500 . ? C4 C5 1.420(10) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.431(8) . ? C6 C7 1.443(10) . ? C6 S1B 1.655(12) . ? C6 I1A 2.099(6) . ? C7 C8 1.382(11) . ? C7 H7 0.9500 . ? C8 C9 1.405(10) . ? C8 H8 0.9500 . ? C9 C10 1.433(8) . ? C9 H9 0.9500 . ? C10 S1A 1.850(8) . ? C10 I1B 2.013(9) . ? S1A O12A 1.323(8) . ? S1A O13A 1.395(9) . ? S1A F11A 1.555(7) . ? S1B F11B 1.180(19) . ? S1B O12B 1.58(3) . ? S1B O13B 1.58(2) . ? Fe2 C30 1.996(5) . ? Fe2 C26 2.013(6) . ? Fe2 C29 2.021(6) . ? Fe2 C24 2.037(6) . ? Fe2 C25 2.041(6) . ? Fe2 C27 2.042(6) . ? Fe2 C23 2.043(6) . ? Fe2 C22 2.051(6) . ? Fe2 C28 2.056(6) . ? Fe2 C21 2.060(6) . ? C21 C25 1.411(10) . ? C21 C22 1.431(9) . ? C21 H21 0.9500 . ? C22 C23 1.417(10) . ? C22 H22 0.9500 . ? C23 C24 1.418(10) . ? C23 H23 0.9500 . ? C24 C25 1.410(10) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.426(8) . ? C26 C30 1.450(8) . ? C26 S2B 1.734(13) . ? C26 I2A 2.081(6) . ? C27 C28 1.399(9) . ? C27 H27 0.9500 . ? C28 C29 1.402(9) . ? C28 H28 0.9500 . ? C29 C30 1.424(8) . ? C29 H29 0.9500 . ? C30 S2A 1.719(6) . ? C30 I2B 2.086(6) . ? S2A O33A 1.398(6) . ? S2A O32A 1.406(7) . ? S2A F31A 1.599(6) . ? S2B O32B 1.39(3) . ? S2B O33B 1.43(2) . ? S2B F31B 1.59(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 1.2(7) . . . . ? Fe1 C1 C2 C3 60.3(4) . . . . ? C5 C1 C2 Fe1 -59.1(4) . . . . ? C1 C2 C3 C4 -1.3(7) . . . . ? Fe1 C2 C3 C4 59.1(4) . . . . ? C1 C2 C3 Fe1 -60.4(4) . . . . ? C2 C3 C4 C5 0.9(7) . . . . ? Fe1 C3 C4 C5 59.9(4) . . . . ? C2 C3 C4 Fe1 -59.1(4) . . . . ? C2 C1 C5 C4 -0.6(7) . . . . ? Fe1 C1 C5 C4 -59.3(4) . . . . ? C2 C1 C5 Fe1 58.7(4) . . . . ? C3 C4 C5 C1 -0.1(7) . . . . ? Fe1 C4 C5 C1 59.8(4) . . . . ? C3 C4 C5 Fe1 -59.9(4) . . . . ? C10 C6 C7 C8 -0.1(7) . . . . ? S1B C6 C7 C8 177.9(6) . . . . ? Fe1 C6 C7 C8 59.2(5) . . . . ? I1A C6 C7 C8 -177.0(4) . . . . ? C10 C6 C7 Fe1 -59.4(4) . . . . ? S1B C6 C7 Fe1 118.6(6) . . . . ? I1A C6 C7 Fe1 123.8(5) . . . . ? C6 C7 C8 C9 0.3(8) . . . . ? Fe1 C7 C8 C9 57.8(5) . . . . ? C6 C7 C8 Fe1 -57.5(4) . . . . ? C7 C8 C9 C10 -0.3(7) . . . . ? Fe1 C8 C9 C10 57.5(4) . . . . ? C7 C8 C9 Fe1 -57.8(5) . . . . ? C7 C6 C10 C9 -0.1(7) . . . . ? S1B C6 C10 C9 -177.2(8) . . . . ? Fe1 C6 C10 C9 -60.6(4) . . . . ? I1A C6 C10 C9 176.6(4) . . . . ? C7 C6 C10 S1A 179.6(5) . . . . ? Fe1 C6 C10 S1A 119.1(6) . . . . ? I1A C6 C10 S1A -3.7(9) . . . . ? C7 C6 C10 Fe1 60.5(4) . . . . ? S1B C6 C10 Fe1 -116.6(9) . . . . ? I1A C6 C10 Fe1 -122.7(5) . . . . ? C7 C6 C10 I1B -176.8(5) . . . . ? S1B C6 C10 I1B 6.1(12) . . . . ? Fe1 C6 C10 I1B 122.7(5) . . . . ? C8 C9 C10 C6 0.3(7) . . . . ? Fe1 C9 C10 C6 59.7(4) . . . . ? C8 C9 C10 S1A -179.5(5) . . . . ? Fe1 C9 C10 S1A -120.0(5) . . . . ? C8 C9 C10 Fe1 -59.5(4) . . . . ? C8 C9 C10 I1B 176.9(5) . . . . ? Fe1 C9 C10 I1B -123.7(5) . . . . ? C6 C10 S1A O12A -156.8(6) . . . . ? C9 C10 S1A O12A 22.8(7) . . . . ? Fe1 C10 S1A O12A -64.5(6) . . . . ? C6 C10 S1A O13A -17.9(8) . . . . ? C9 C10 S1A O13A 161.8(5) . . . . ? Fe1 C10 S1A O13A 74.5(5) . . . . ? C6 C10 S1A F11A 90.0(6) . . . . ? C9 C10 S1A F11A -90.3(5) . . . . ? Fe1 C10 S1A F11A -177.6(4) . . . . ? C10 C6 S1B F11B 164.7(13) . . . . ? C7 C6 S1B F11B -12.3(15) . . . . ? Fe1 C6 S1B F11B 68.8(14) . . . . ? C10 C6 S1B O12B 26.5(15) . . . . ? C7 C6 S1B O12B -150.5(10) . . . . ? Fe1 C6 S1B O12B -69.4(12) . . . . ? C10 C6 S1B O13B -71.7(13) . . . . ? C7 C6 S1B O13B 111.3(11) . . . . ? Fe1 C6 S1B O13B -167.6(9) . . . . ? C25 C21 C22 C23 -0.6(7) . . . . ? Fe2 C21 C22 C23 -59.5(4) . . . . ? C25 C21 C22 Fe2 58.8(4) . . . . ? C21 C22 C23 C24 0.7(7) . . . . ? Fe2 C22 C23 C24 -59.1(4) . . . . ? C21 C22 C23 Fe2 59.8(4) . . . . ? C22 C23 C24 C25 -0.5(7) . . . . ? Fe2 C23 C24 C25 -60.0(4) . . . . ? C22 C23 C24 Fe2 59.5(4) . . . . ? C23 C24 C25 C21 0.1(7) . . . . ? Fe2 C24 C25 C21 -59.8(4) . . . . ? C23 C24 C25 Fe2 60.0(4) . . . . ? C22 C21 C25 C24 0.3(7) . . . . ? Fe2 C21 C25 C24 59.2(4) . . . . ? C22 C21 C25 Fe2 -58.9(4) . . . . ? C30 C26 C27 C28 -0.8(7) . . . . ? S2B C26 C27 C28 -173.3(6) . . . . ? Fe2 C26 C27 C28 -59.5(4) . . . . ? I2A C26 C27 C28 174.4(4) . . . . ? C30 C26 C27 Fe2 58.7(4) . . . . ? S2B C26 C27 Fe2 -113.9(6) . . . . ? I2A C26 C27 Fe2 -126.1(4) . . . . ? C26 C27 C28 C29 1.3(7) . . . . ? Fe2 C27 C28 C29 -56.7(4) . . . . ? C26 C27 C28 Fe2 58.1(4) . . . . ? C27 C28 C29 C30 -1.4(7) . . . . ? Fe2 C28 C29 C30 -58.7(4) . . . . ? C27 C28 C29 Fe2 57.3(4) . . . . ? C28 C29 C30 C26 0.9(7) . . . . ? Fe2 C29 C30 C26 -59.7(4) . . . . ? C28 C29 C30 S2A 175.0(4) . . . . ? Fe2 C29 C30 S2A 114.4(5) . . . . ? C28 C29 C30 Fe2 60.6(4) . . . . ? C28 C29 C30 I2B -171.8(4) . . . . ? Fe2 C29 C30 I2B 127.7(4) . . . . ? C27 C26 C30 C29 -0.1(7) . . . . ? S2B C26 C30 C29 172.2(6) . . . . ? Fe2 C26 C30 C29 60.1(4) . . . . ? I2A C26 C30 C29 -174.9(4) . . . . ? C27 C26 C30 S2A -173.7(5) . . . . ? Fe2 C26 C30 S2A -113.5(5) . . . . ? I2A C26 C30 S2A 11.5(8) . . . . ? C27 C26 C30 Fe2 -60.2(4) . . . . ? S2B C26 C30 Fe2 112.0(7) . . . . ? I2A C26 C30 Fe2 124.9(5) . . . . ? C27 C26 C30 I2B 171.9(4) . . . . ? S2B C26 C30 I2B -15.8(9) . . . . ? Fe2 C26 C30 I2B -127.9(5) . . . . ? C29 C30 S2A O33A -23.1(7) . . . . ? C26 C30 S2A O33A 149.6(6) . . . . ? Fe2 C30 S2A O33A 62.1(5) . . . . ? C29 C30 S2A O32A -165.5(5) . . . . ? C26 C30 S2A O32A 7.2(7) . . . . ? Fe2 C30 S2A O32A -80.2(5) . . . . ? C29 C30 S2A F31A 85.7(5) . . . . ? C26 C30 S2A F31A -101.6(6) . . . . ? Fe2 C30 S2A F31A 170.9(3) . . . . ? C27 C26 S2B O32B 163.7(13) . . . . ? C30 C26 S2B O32B -7.2(15) . . . . ? Fe2 C26 S2B O32B 77.6(13) . . . . ? C27 C26 S2B O33B 24.0(15) . . . . ? C30 C26 S2B O33B -146.9(12) . . . . ? Fe2 C26 S2B O33B -62.1(13) . . . . ? C27 C26 S2B F31B -86.4(10) . . . . ? C30 C26 S2B F31B 102.6(10) . . . . ? Fe2 C26 S2B F31B -172.6(8) . . . . ?