#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312653
loop_
_publ_author_name
'Blockhaus, Tobias'
'Sünkel, Karlheinz'
_publ_section_title
;
 Molecular and crystal structures of six poly(arylsulfinyl)- and
 poly(arylsulfanyl)ferrocenes.
;
_journal_coeditor_code           UX3008
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              716
_journal_page_last               727
_journal_paper_doi               10.1107/S2053229624009318
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C5 H5) (C19 H17 O2 S2)]'
_chemical_formula_moiety         'C24 H22 Fe O2 S2'
_chemical_formula_sum            'C24 H22 Fe O2 S2'
_chemical_formula_weight         462.38
_chemical_name_systematic
;
1,2-Bis[(4-methylbenzene)sulfinyl]ferrocene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8964(2)
_cell_length_b                   12.9064(3)
_cell_length_c                   11.0124(3)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.4727
_cell_measurement_theta_min      4.9918
_cell_volume                     1058.16(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details
;
Flack x determined using 1876 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                4393
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           comp_2a
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312653
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7340(4) 0.3902(3) 0.1731(3) 0.0357(7) Uani d 1 . .
C C2 0.5865(5) 0.3999(3) 0.2231(4) 0.0397(7) Uani d 1 . .
C C3 0.4241(5) 0.3759(3) 0.1208(4) 0.0479(9) Uani d 1 . .
H H3 0.309241 0.375323 0.126613 0.057 Uiso calc 1 . .
C C4 0.4682(5) 0.3532(3) 0.0101(4) 0.0484(9) Uani d 1 . .
H H4 0.387042 0.335938 -0.070202 0.058 Uiso calc 1 . .
C C5 0.6567(5) 0.3611(3) 0.0414(4) 0.0436(8) Uani d 1 . .
H H5 0.719835 0.349264 -0.015019 0.052 Uiso calc 1 . .
C C6 0.6167(8) 0.1559(4) 0.3067(7) 0.0818(11) Uani d 1 . .
H H6 0.616680 0.175080 0.388056 0.098 Uiso calc 1 . .
C C7 0.4680(8) 0.1320(4) 0.2020(7) 0.0799(16) Uani d 1 . .
H H7 0.350270 0.131767 0.202000 0.096 Uiso calc 1 . .
C C8 0.5198(8) 0.1084(4) 0.0967(7) 0.0790(16) Uani d 1 . .
H H8 0.443710 0.090050 0.015076 0.095 Uiso calc 1 . .
C C9 0.7054(8) 0.1169(4) 0.1346(7) 0.0817(12) Uani d 1 . .
H H9 0.776227 0.105979 0.083190 0.098 Uiso calc 1 . .
C C10 0.7673(8) 0.1459(4) 0.2680(7) 0.0831(11) Uani d 1 . .
H H10 0.886184 0.156157 0.319415 0.100 Uiso calc 1 . .
C C11 0.9862(5) 0.5387(3) 0.2297(4) 0.0443(8) Uani d 1 . .
C C12 1.0268(7) 0.6012(4) 0.3372(4) 0.0610(11) Uani d 1 . .
H H12 1.044430 0.572275 0.417855 0.073 Uiso calc 1 . .
C C13 1.0412(8) 0.7069(4) 0.3243(5) 0.0685(13) Uani d 1 . .
H H13 1.066819 0.748998 0.396752 0.082 Uiso calc 1 . .
C C14 1.0182(5) 0.7513(4) 0.2058(4) 0.0542(9) Uani d 1 . .
C C15 0.9805(7) 0.6873(3) 0.0998(4) 0.0566(11) Uani d 1 . .
H H15 0.965955 0.715920 0.019430 0.068 Uiso calc 1 . .
C C16 0.9637(6) 0.5810(3) 0.1109(4) 0.0520(10) Uani d 1 . .
H H16 0.937554 0.538774 0.038515 0.062 Uiso calc 1 . .
C C17 1.0323(8) 0.8667(4) 0.1932(5) 0.0711(13) Uani d 1 . .
H H17A 0.987817 0.885622 0.103857 0.107 Uiso calc 1 . .
H H17B 1.155708 0.887402 0.229871 0.107 Uiso calc 1 . .
H H17C 0.962445 0.900734 0.237998 0.107 Uiso calc 1 . .
C C21 0.5993(6) 0.5622(3) 0.3816(4) 0.0455(9) Uani d 1 . .
C C22 0.7081(8) 0.6110(4) 0.4897(5) 0.0708(14) Uani d 1 . .
H H22 0.777193 0.572577 0.560229 0.085 Uiso calc 1 . .
C C23 0.7144(9) 0.7177(4) 0.4932(5) 0.0782(15) Uani d 1 . .
H H23 0.785744 0.750675 0.567797 0.094 Uiso calc 1 . .
C C24 0.6186(7) 0.7762(3) 0.3900(4) 0.0577(11) Uani d 1 . .
C C25 0.5038(7) 0.7261(4) 0.2856(5) 0.0703(13) Uani d 1 . .
H H25 0.431880 0.764802 0.216351 0.084 Uiso calc 1 . .
C C26 0.4923(7) 0.6193(4) 0.2809(5) 0.0633(12) Uani d 1 . .
H H26 0.412284 0.586525 0.209497 0.076 Uiso calc 1 . .
C C27 0.6394(10) 0.8941(4) 0.3903(6) 0.0902(19) Uani d 1 . .
H H27A 0.681413 0.918813 0.477443 0.135 Uiso calc 1 . .
H H27B 0.525421 0.925180 0.344837 0.135 Uiso calc 1 . .
H H27C 0.724509 0.912206 0.348615 0.135 Uiso calc 1 . .
Fe Fe1 0.59864(6) 0.25510(3) 0.15872(5) 0.04371(15) Uani d 1 . .
O O1 1.0482(4) 0.3476(3) 0.1648(4) 0.0729(10) Uani d 1 . .
O O2 0.7682(7) 0.3906(3) 0.4715(3) 0.0970(14) Uani d 1 . .
S S1 0.96672(12) 0.40195(7) 0.25231(10) 0.0482(2) Uani d 1 . .
S S2 0.59171(19) 0.42311(8) 0.38146(11) 0.0617(3) Uani d 1 . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 106.5(3) ?
C5 C1 S1 . . 123.4(3) ?
C2 C1 S1 . . 130.0(3) ?
C5 C1 Fe1 . . 69.9(2) ?
C2 C1 Fe1 . . 68.54(19) ?
S1 C1 Fe1 . . 123.39(19) ?
C3 C2 C1 . . 107.8(3) ?
C3 C2 S2 . . 122.5(3) ?
C1 C2 S2 . . 129.5(3) ?
C3 C2 Fe1 . . 69.9(2) ?
C1 C2 Fe1 . . 69.36(19) ?
S2 C2 Fe1 . . 121.32(19) ?
C4 C3 C2 . . 108.2(3) ?
C4 C3 Fe1 . . 70.8(2) ?
C2 C3 Fe1 . . 68.6(2) ?
C4 C3 H3 . . 125.9 ?
C2 C3 H3 . . 125.9 ?
Fe1 C3 H3 . . 126.2 ?
C3 C4 C5 . . 108.6(3) ?
C3 C4 Fe1 . . 68.9(2) ?
C5 C4 Fe1 . . 69.1(2) ?
C3 C4 H4 . . 125.7 ?
C5 C4 H4 . . 125.7 ?
Fe1 C4 H4 . . 127.8 ?
C1 C5 C4 . . 109.0(3) ?
C1 C5 Fe1 . . 69.0(2) ?
C4 C5 Fe1 . . 70.4(2) ?
C1 C5 H5 . . 125.5 ?
C4 C5 H5 . . 125.5 ?
Fe1 C5 H5 . . 126.7 ?
C7 C6 C10 . . 107.4(6) ?
C7 C6 Fe1 . . 70.1(3) ?
C10 C6 Fe1 . . 69.8(4) ?
C7 C6 H6 . . 126.3 ?
C10 C6 H6 . . 126.3 ?
Fe1 C6 H6 . . 125.4 ?
C6 C7 C8 . . 110.0(6) ?
C6 C7 Fe1 . . 70.4(3) ?
C8 C7 Fe1 . . 70.2(3) ?
C6 C7 H7 . . 125.0 ?
C8 C7 H7 . . 125.0 ?
Fe1 C7 H7 . . 126.0 ?
C7 C8 C9 . . 107.9(6) ?
C7 C8 Fe1 . . 70.0(3) ?
C9 C8 Fe1 . . 69.6(3) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
Fe1 C8 H8 . . 125.9 ?
C8 C9 C10 . . 107.1(6) ?
C8 C9 Fe1 . . 70.5(3) ?
C10 C9 Fe1 . . 69.6(3) ?
C8 C9 H9 . . 126.4 ?
C10 C9 H9 . . 126.4 ?
Fe1 C9 H9 . . 125.1 ?
C6 C10 C9 . . 107.6(6) ?
C6 C10 Fe1 . . 70.1(3) ?
C9 C10 Fe1 . . 69.0(3) ?
C6 C10 H10 . . 126.2 ?
C9 C10 H10 . . 126.2 ?
Fe1 C10 H10 . . 126.2 ?
C16 C11 C12 . . 120.3(4) ?
C16 C11 S1 . . 122.2(3) ?
C12 C11 S1 . . 117.5(3) ?
C11 C12 C13 . . 119.6(4) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
C14 C13 C12 . . 121.2(4) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C13 C14 C15 . . 118.3(4) ?
C13 C14 C17 . . 120.5(4) ?
C15 C14 C17 . . 121.2(4) ?
C14 C15 C16 . . 121.2(4) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C11 C16 C15 . . 119.4(4) ?
C11 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C26 C21 C22 . . 119.9(4) ?
C26 C21 S2 . . 121.8(3) ?
C22 C21 S2 . . 118.2(3) ?
C21 C22 C23 . . 119.4(4) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C24 C23 C22 . . 121.7(5) ?
C24 C23 H23 . . 119.2 ?
C22 C23 H23 . . 119.2 ?
C25 C24 C23 . . 117.9(4) ?
C25 C24 C27 . . 120.8(5) ?
C23 C24 C27 . . 121.3(5) ?
C24 C25 C26 . . 121.4(4) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
C21 C26 C25 . . 119.5(4) ?
C21 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C2 Fe1 C1 . . 42.10(14) ?
C2 Fe1 C9 . . 159.0(2) ?
C1 Fe1 C9 . . 122.44(18) ?
C2 Fe1 C3 . . 41.45(15) ?
C1 Fe1 C3 . . 70.07(15) ?
C9 Fe1 C3 . . 158.7(2) ?
C2 Fe1 C10 . . 122.2(2) ?
C1 Fe1 C10 . . 109.03(19) ?
C9 Fe1 C10 . . 41.4(3) ?
C3 Fe1 C10 . . 156.8(2) ?
C2 Fe1 C7 . . 123.7(2) ?
C1 Fe1 C7 . . 161.8(2) ?
C9 Fe1 C7 . . 67.0(3) ?
C3 Fe1 C7 . . 106.6(2) ?
C10 Fe1 C7 . . 66.7(2) ?
C2 Fe1 C5 . . 69.30(14) ?
C1 Fe1 C5 . . 41.06(14) ?
C9 Fe1 C5 . . 108.5(2) ?
C3 Fe1 C5 . . 68.56(16) ?
C10 Fe1 C5 . . 126.8(2) ?
C7 Fe1 C5 . . 155.8(2) ?
C2 Fe1 C6 . . 107.5(2) ?
C1 Fe1 C6 . . 125.7(2) ?
C9 Fe1 C6 . . 68.3(3) ?
C3 Fe1 C6 . . 120.5(2) ?
C10 Fe1 C6 . . 40.1(3) ?
C7 Fe1 C6 . . 39.5(2) ?
C5 Fe1 C6 . . 163.4(2) ?
C2 Fe1 C8 . . 159.3(2) ?
C1 Fe1 C8 . . 157.1(2) ?
C9 Fe1 C8 . . 39.9(2) ?
C3 Fe1 C8 . . 122.3(2) ?
C10 Fe1 C8 . . 67.8(2) ?
C7 Fe1 C8 . . 39.8(3) ?
C5 Fe1 C8 . . 121.3(2) ?
C6 Fe1 C8 . . 67.5(3) ?
C2 Fe1 C4 . . 68.77(16) ?
C1 Fe1 C4 . . 69.07(15) ?
C9 Fe1 C4 . . 123.9(2) ?
C3 Fe1 C4 . . 40.26(17) ?
C10 Fe1 C4 . . 162.5(2) ?
C7 Fe1 C4 . . 120.6(2) ?
C5 Fe1 C4 . . 40.48(15) ?
C6 Fe1 C4 . . 155.0(2) ?
C8 Fe1 C4 . . 106.8(2) ?
O1 S1 C1 . . 104.03(18) ?
O1 S1 C11 . . 107.2(2) ?
C1 S1 C11 . . 98.01(17) ?
O2 S2 C2 . . 108.8(2) ?
O2 S2 C21 . . 105.1(2) ?
C2 S2 C21 . . 99.25(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.424(5) ?
C1 C2 . 1.450(5) ?
C1 S1 . 1.758(3) ?
C1 Fe1 . 2.024(3) ?
C2 C3 . 1.431(5) ?
C2 S2 . 1.756(4) ?
C2 Fe1 . 2.013(3) ?
C3 C4 . 1.406(6) ?
C3 Fe1 . 2.030(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.415(5) ?
C4 Fe1 . 2.054(4) ?
C4 H4 . 0.9300 ?
C5 Fe1 . 2.036(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(8) ?
C6 C10 . 1.396(9) ?
C6 Fe1 . 2.040(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.386(9) ?
C7 Fe1 . 2.035(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.387(9) ?
C8 Fe1 . 2.039(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.435(10) ?
C9 Fe1 . 2.027(6) ?
C9 H9 . 0.9300 ?
C10 Fe1 . 2.035(5) ?
C10 H10 . 0.9300 ?
C11 C16 . 1.374(6) ?
C11 C12 . 1.379(6) ?
C11 S1 . 1.796(4) ?
C12 C13 . 1.381(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.381(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.379(6) ?
C14 C17 . 1.503(7) ?
C15 C16 . 1.388(6) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C21 C26 . 1.365(6) ?
C21 C22 . 1.368(6) ?
C21 S2 . 1.796(4) ?
C22 C23 . 1.378(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.363(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.366(7) ?
C24 C27 . 1.531(6) ?
C25 C26 . 1.382(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
O1 S1 . 1.499(4) ?
O2 S2 . 1.477(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.4(4) ?
S1 C1 C2 C3 . . . . -175.8(3) ?
Fe1 C1 C2 C3 . . . . -59.6(3) ?
C5 C1 C2 S2 . . . . 174.1(3) ?
S1 C1 C2 S2 . . . . -2.1(5) ?
Fe1 C1 C2 S2 . . . . 114.2(3) ?
C5 C1 C2 Fe1 . . . . 60.0(2) ?
S1 C1 C2 Fe1 . . . . -116.2(3) ?
C1 C2 C3 C4 . . . . -0.8(4) ?
S2 C2 C3 C4 . . . . -175.0(3) ?
Fe1 C2 C3 C4 . . . . -60.0(3) ?
C1 C2 C3 Fe1 . . . . 59.2(2) ?
S2 C2 C3 Fe1 . . . . -115.0(3) ?
C2 C3 C4 C5 . . . . 0.8(5) ?
Fe1 C3 C4 C5 . . . . -57.8(3) ?
C2 C3 C4 Fe1 . . . . 58.7(3) ?
C2 C1 C5 C4 . . . . 0.1(4) ?
S1 C1 C5 C4 . . . . 176.7(3) ?
Fe1 C1 C5 C4 . . . . 59.2(3) ?
C2 C1 C5 Fe1 . . . . -59.1(2) ?
S1 C1 C5 Fe1 . . . . 117.4(3) ?
C3 C4 C5 C1 . . . . -0.6(5) ?
Fe1 C4 C5 C1 . . . . -58.3(3) ?
C3 C4 C5 Fe1 . . . . 57.7(3) ?
C10 C6 C7 C8 . . . . -0.8(6) ?
Fe1 C6 C7 C8 . . . . 59.2(4) ?
C10 C6 C7 Fe1 . . . . -60.1(4) ?
C6 C7 C8 C9 . . . . 0.2(6) ?
Fe1 C7 C8 C9 . . . . 59.5(4) ?
C6 C7 C8 Fe1 . . . . -59.3(4) ?
C7 C8 C9 C10 . . . . 0.5(6) ?
Fe1 C8 C9 C10 . . . . 60.3(4) ?
C7 C8 C9 Fe1 . . . . -59.7(4) ?
C7 C6 C10 C9 . . . . 1.1(6) ?
Fe1 C6 C10 C9 . . . . -59.1(4) ?
C7 C6 C10 Fe1 . . . . 60.2(4) ?
C8 C9 C10 C6 . . . . -1.0(6) ?
Fe1 C9 C10 C6 . . . . 59.8(3) ?
C8 C9 C10 Fe1 . . . . -60.8(4) ?
C16 C11 C12 C13 . . . . 1.3(7) ?
S1 C11 C12 C13 . . . . -179.3(4) ?
C11 C12 C13 C14 . . . . -1.0(8) ?
C12 C13 C14 C15 . . . . -0.1(8) ?
C12 C13 C14 C17 . . . . 179.3(5) ?
C13 C14 C15 C16 . . . . 0.7(7) ?
C17 C14 C15 C16 . . . . -178.7(4) ?
C12 C11 C16 C15 . . . . -0.7(7) ?
S1 C11 C16 C15 . . . . 180.0(3) ?
C14 C15 C16 C11 . . . . -0.4(7) ?
C26 C21 C22 C23 . . . . -3.0(8) ?
S2 C21 C22 C23 . . . . -179.0(5) ?
C21 C22 C23 C24 . . . . -1.9(10) ?
C22 C23 C24 C25 . . . . 5.2(9) ?
C22 C23 C24 C27 . . . . -174.4(5) ?
C23 C24 C25 C26 . . . . -3.9(8) ?
C27 C24 C25 C26 . . . . 175.8(5) ?
C22 C21 C26 C25 . . . . 4.3(8) ?
S2 C21 C26 C25 . . . . -179.8(4) ?
C24 C25 C26 C21 . . . . -0.8(8) ?
C5 C1 S1 O1 . . . . -15.3(4) ?
C2 C1 S1 O1 . . . . 160.3(3) ?
Fe1 C1 S1 O1 . . . . 71.4(3) ?
C5 C1 S1 C11 . . . . 94.8(3) ?
C2 C1 S1 C11 . . . . -89.6(4) ?
Fe1 C1 S1 C11 . . . . -178.5(2) ?
C16 C11 S1 O1 . . . . 38.0(4) ?
C12 C11 S1 O1 . . . . -141.4(4) ?
C16 C11 S1 C1 . . . . -69.4(4) ?
C12 C11 S1 C1 . . . . 111.2(4) ?
C3 C2 S2 O2 . . . . 150.0(3) ?
C1 C2 S2 O2 . . . . -23.0(4) ?
Fe1 C2 S2 O2 . . . . 65.1(3) ?
C3 C2 S2 C21 . . . . -100.5(3) ?
C1 C2 S2 C21 . . . . 86.5(4) ?
Fe1 C2 S2 C21 . . . . 174.6(2) ?
C26 C21 S2 O2 . . . . 156.5(4) ?
C22 C21 S2 O2 . . . . -27.6(5) ?
C26 C21 S2 C2 . . . . 44.0(4) ?
C22 C21 S2 C2 . . . . -140.1(4) ?
