#------------------------------------------------------------------------------
#$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/[σ²(Fo²)+20.6271P] where P=(Fo²+2Fc²)/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
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_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) . . . . ?
