#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312658.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_2312658
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) (C29 H21 S4)]'
_chemical_formula_moiety         'C34 H26 Fe S4'
_chemical_formula_sum            'C34 H26 Fe S4'
_chemical_formula_weight         618.64
_chemical_name_systematic
;
1,2,3,4-Tetrakis(phenylsulfanyl)ferrocene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90.730(2)
_cell_angle_beta                 103.948(2)
_cell_angle_gamma                94.999(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4836(4)
_cell_length_b                   10.3028(5)
_cell_length_c                   16.7210(8)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.2845
_cell_measurement_theta_min      3.0333
_cell_volume                     1412.15(12)
_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
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+0.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5898
_reflns_number_total             7023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           comp_6
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_database_code               2312658
_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   0.951
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.4986(2) 0.74784(17) 0.26133(11) 0.0174(4) Uani d 1 . .
C C2 0.3492(2) 0.69583(17) 0.20503(11) 0.0158(3) Uani d 1 . .
C C3 0.3869(2) 0.58876(17) 0.15810(11) 0.0156(3) Uani d 1 . .
C C4 0.5591(2) 0.57642(17) 0.18679(11) 0.0163(3) Uani d 1 . .
C C5 0.6268(2) 0.67403(17) 0.24958(11) 0.0179(4) Uani d 1 . .
H H5 0.738130 0.687788 0.278705 0.021 Uiso calc 1 . .
C C6 0.4470(3) 0.9208(2) 0.08050(13) 0.0283(5) Uani d 1 . .
H H6 0.361341 0.970040 0.087490 0.034 Uiso calc 1 . .
C C7 0.4322(3) 0.8157(2) 0.02457(12) 0.0257(4) Uani d 1 . .
H H7 0.334064 0.781622 -0.013019 0.031 Uiso calc 1 . .
C C8 0.5846(3) 0.7691(2) 0.03284(13) 0.0287(5) Uani d 1 . .
H H8 0.607552 0.698086 0.001997 0.034 Uiso calc 1 . .
C C9 0.6984(3) 0.8449(3) 0.09456(15) 0.0374(6) Uani d 1 . .
H H9 0.811476 0.834580 0.112812 0.045 Uiso calc 1 . .
C C10 0.6125(3) 0.9406(2) 0.12487(14) 0.0378(6) Uani d 1 . .
H H10 0.658041 1.005476 0.166943 0.045 Uiso calc 1 . .
C C11 0.5858(2) 0.82071(18) 0.42627(11) 0.0192(4) Uani d 1 . .
C C12 0.5761(2) 0.68870(19) 0.44207(12) 0.0227(4) Uani d 1 . .
H H12 0.529136 0.626621 0.398484 0.027 Uiso calc 1 . .
C C13 0.6349(3) 0.6473(2) 0.52160(12) 0.0242(4) Uani d 1 . .
H H13 0.630904 0.556685 0.531771 0.029 Uiso calc 1 . .
C C14 0.6991(3) 0.7368(2) 0.58610(12) 0.0277(4) Uani d 1 . .
H H14 0.738973 0.708144 0.640423 0.033 Uiso calc 1 . .
C C15 0.7047(3) 0.8686(2) 0.57054(13) 0.0300(5) Uani d 1 . .
H H15 0.745738 0.930687 0.614759 0.036 Uiso calc 1 . .
C C16 0.6509(3) 0.91061(19) 0.49121(12) 0.0244(4) Uani d 1 . .
H H16 0.658453 1.001162 0.480998 0.029 Uiso calc 1 . .
C C21 0.1021(2) 0.71144(18) 0.28239(11) 0.0177(4) Uani d 1 . .
C C22 0.0604(2) 0.8070(2) 0.33089(13) 0.0246(4) Uani d 1 . .
H H22 0.066915 0.895597 0.316034 0.030 Uiso calc 1 . .
C C23 0.0090(3) 0.7722(2) 0.40131(13) 0.0326(5) Uani d 1 . .
H H23 -0.020527 0.837100 0.434392 0.039 Uiso calc 1 . .
C C24 0.0010(3) 0.6435(3) 0.42310(13) 0.0333(5) Uani d 1 . .
H H24 -0.032187 0.620140 0.471744 0.040 Uiso calc 1 . .
C C25 0.0412(3) 0.5484(2) 0.37435(13) 0.0289(5) Uani d 1 . .
H H25 0.034794 0.459858 0.389407 0.035 Uiso calc 1 . .
C C26 0.0909(2) 0.58179(19) 0.30365(12) 0.0227(4) Uani d 1 . .
H H26 0.117077 0.516216 0.269851 0.027 Uiso calc 1 . .
C C31 0.1930(2) 0.35543(17) 0.10084(11) 0.0161(3) Uani d 1 . .
C C32 0.2707(2) 0.29670(18) 0.17192(11) 0.0197(4) Uani d 1 . .
H H32 0.356237 0.344456 0.211391 0.024 Uiso calc 1 . .
C C33 0.2234(2) 0.16811(19) 0.18526(12) 0.0235(4) Uani d 1 . .
H H33 0.277751 0.127746 0.233665 0.028 Uiso calc 1 . .
C C34 0.0976(2) 0.09805(19) 0.12854(13) 0.0250(4) Uani d 1 . .
H H34 0.065282 0.010119 0.138052 0.030 Uiso calc 1 . .
C C35 0.0192(2) 0.15720(19) 0.05783(13) 0.0243(4) Uani d 1 . .
H H35 -0.067380 0.109606 0.018897 0.029 Uiso calc 1 . .
C C36 0.0663(2) 0.28528(18) 0.04355(12) 0.0202(4) Uani d 1 . .
H H36 0.012513 0.325205 -0.005140 0.024 Uiso calc 1 . .
C C41 0.7255(2) 0.36124(18) 0.23461(11) 0.0181(4) Uani d 1 . .
C C42 0.6678(2) 0.36423(19) 0.30561(11) 0.0202(4) Uani d 1 . .
H H42 0.593540 0.425392 0.311616 0.024 Uiso calc 1 . .
C C43 0.7186(2) 0.2779(2) 0.36791(12) 0.0235(4) Uani d 1 . .
H H43 0.678373 0.280035 0.416206 0.028 Uiso calc 1 . .
C C44 0.8278(3) 0.1887(2) 0.35975(13) 0.0257(4) Uani d 1 . .
H H44 0.862551 0.129710 0.402274 0.031 Uiso calc 1 . .
C C45 0.8856(3) 0.18637(19) 0.28911(13) 0.0254(4) Uani d 1 . .
H H45 0.960021 0.125138 0.283371 0.030 Uiso calc 1 . .
C C46 0.8366(2) 0.27201(18) 0.22663(12) 0.0210(4) Uani d 1 . .
H H46 0.878152 0.270197 0.178736 0.025 Uiso calc 1 . .
Fe Fe1 0.51862(3) 0.75646(2) 0.14300(2) 0.01529(7) Uani d 1 . .
S S1 0.52213(7) 0.88588(5) 0.32725(3) 0.02503(12) Uani d 1 . .
S S2 0.15921(6) 0.75891(5) 0.19058(3) 0.02236(11) Uani d 1 . .
S S3 0.25386(6) 0.51205(4) 0.07023(3) 0.01947(10) Uani d 1 . .
S S4 0.67137(6) 0.46433(5) 0.14972(3) 0.02090(11) 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'
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 . . 108.20(15) ?
C5 C1 S1 . . 125.79(14) ?
C2 C1 S1 . . 125.84(14) ?
C5 C1 Fe1 . . 69.48(10) ?
C2 C1 Fe1 . . 69.16(10) ?
S1 C1 Fe1 . . 123.36(9) ?
C1 C2 C3 . . 107.66(15) ?
C1 C2 S2 . . 126.00(14) ?
C3 C2 S2 . . 126.17(14) ?
C1 C2 Fe1 . . 69.26(10) ?
C3 C2 Fe1 . . 69.07(10) ?
S2 C2 Fe1 . . 123.49(9) ?
C4 C3 C2 . . 107.28(15) ?
C4 C3 S3 . . 126.85(14) ?
C2 C3 S3 . . 124.82(14) ?
C4 C3 Fe1 . . 69.29(10) ?
C2 C3 Fe1 . . 69.09(10) ?
S3 C3 Fe1 . . 117.71(9) ?
C5 C4 C3 . . 108.55(15) ?
C5 C4 S4 . . 124.71(14) ?
C3 C4 S4 . . 126.71(14) ?
C5 C4 Fe1 . . 69.54(10) ?
C3 C4 Fe1 . . 69.09(10) ?
S4 C4 Fe1 . . 125.78(10) ?
C4 C5 C1 . . 108.31(16) ?
C4 C5 Fe1 . . 69.43(10) ?
C1 C5 Fe1 . . 69.29(10) ?
C4 C5 H5 . . 125.8 ?
C1 C5 H5 . . 125.8 ?
Fe1 C5 H5 . . 127.0 ?
C7 C6 C10 . . 107.8(2) ?
C7 C6 Fe1 . . 70.11(11) ?
C10 C6 Fe1 . . 69.35(12) ?
C7 C6 H6 . . 126.1 ?
C10 C6 H6 . . 126.1 ?
Fe1 C6 H6 . . 126.0 ?
C8 C7 C6 . . 109.1(2) ?
C8 C7 Fe1 . . 69.91(12) ?
C6 C7 Fe1 . . 70.21(11) ?
C8 C7 H7 . . 125.5 ?
C6 C7 H7 . . 125.5 ?
Fe1 C7 H7 . . 126.0 ?
C7 C8 C9 . . 108.4(2) ?
C7 C8 Fe1 . . 70.43(11) ?
C9 C8 Fe1 . . 69.68(12) ?
C7 C8 H8 . . 125.8 ?
C9 C8 H8 . . 125.8 ?
Fe1 C8 H8 . . 125.7 ?
C8 C9 C10 . . 107.4(2) ?
C8 C9 Fe1 . . 70.21(12) ?
C10 C9 Fe1 . . 69.61(12) ?
C8 C9 H9 . . 126.3 ?
C10 C9 H9 . . 126.3 ?
Fe1 C9 H9 . . 125.5 ?
C6 C10 C9 . . 107.3(2) ?
C6 C10 Fe1 . . 70.31(12) ?
C9 C10 Fe1 . . 69.43(12) ?
C6 C10 H10 . . 126.3 ?
C9 C10 H10 . . 126.3 ?
Fe1 C10 H10 . . 125.5 ?
C12 C11 C16 . . 119.25(18) ?
C12 C11 S1 . . 124.52(14) ?
C16 C11 S1 . . 116.23(15) ?
C11 C12 C13 . . 120.04(18) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.60(19) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 119.21(19) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 120.60(19) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C11 . . 120.24(19) ?
C15 C16 H16 . . 119.9 ?
C11 C16 H16 . . 119.9 ?
C26 C21 C22 . . 120.10(18) ?
C26 C21 S2 . . 121.49(14) ?
C22 C21 S2 . . 118.33(15) ?
C21 C22 C23 . . 119.7(2) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 120.0(2) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.20(19) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.2(2) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 119.73(19) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
C32 C31 C36 . . 119.81(17) ?
C32 C31 S3 . . 124.87(14) ?
C36 C31 S3 . . 115.05(14) ?
C33 C32 C31 . . 119.87(18) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C34 C33 C32 . . 120.53(18) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C33 C34 C35 . . 119.52(18) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C36 C35 C34 . . 120.45(18) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C35 C36 C31 . . 119.83(18) ?
C35 C36 H36 . . 120.1 ?
C31 C36 H36 . . 120.1 ?
C42 C41 C46 . . 119.61(17) ?
C42 C41 S4 . . 125.44(14) ?
C46 C41 S4 . . 114.95(14) ?
C41 C42 C43 . . 120.20(18) ?
C41 C42 H42 . . 119.9 ?
C43 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.23(19) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C45 C44 C43 . . 119.42(18) ?
C45 C44 H44 . . 120.3 ?
C43 C44 H44 . . 120.3 ?
C44 C45 C46 . . 121.02(18) ?
C44 C45 H45 . . 119.5 ?
C46 C45 H45 . . 119.5 ?
C45 C46 C41 . . 119.52(18) ?
C45 C46 H46 . . 120.2 ?
C41 C46 H46 . . 120.2 ?
C3 Fe1 C2 . . 41.84(7) ?
C3 Fe1 C1 . . 70.16(7) ?
C2 Fe1 C1 . . 41.58(7) ?
C3 Fe1 C4 . . 41.62(7) ?
C2 Fe1 C4 . . 69.98(7) ?
C1 Fe1 C4 . . 69.47(7) ?
C3 Fe1 C5 . . 69.92(7) ?
C2 Fe1 C5 . . 69.87(7) ?
C1 Fe1 C5 . . 41.23(7) ?
C4 Fe1 C5 . . 41.03(7) ?
C3 Fe1 C9 . . 147.49(9) ?
C2 Fe1 C9 . . 170.02(10) ?
C1 Fe1 C9 . . 130.62(9) ?
C4 Fe1 C9 . . 115.23(9) ?
C5 Fe1 C9 . . 107.99(8) ?
C3 Fe1 C10 . . 169.61(10) ?
C2 Fe1 C10 . . 130.47(9) ?
C1 Fe1 C10 . . 108.38(8) ?
C4 Fe1 C10 . . 148.30(10) ?
C5 Fe1 C10 . . 116.18(9) ?
C9 Fe1 C10 . . 40.96(11) ?
C3 Fe1 C8 . . 115.47(8) ?
C2 Fe1 C8 . . 148.38(9) ?
C1 Fe1 C8 . . 169.37(9) ?
C4 Fe1 C8 . . 108.21(8) ?
C5 Fe1 C8 . . 130.44(8) ?
C9 Fe1 C8 . . 40.11(10) ?
C10 Fe1 C8 . . 67.80(9) ?
C3 Fe1 C7 . . 108.45(8) ?
C2 Fe1 C7 . . 116.63(8) ?
C1 Fe1 C7 . . 149.33(8) ?
C4 Fe1 C7 . . 130.79(8) ?
C5 Fe1 C7 . . 169.01(8) ?
C9 Fe1 C7 . . 67.19(9) ?
C10 Fe1 C7 . . 67.25(9) ?
C8 Fe1 C7 . . 39.66(9) ?
C3 Fe1 C6 . . 130.44(8) ?
C2 Fe1 C6 . . 108.56(8) ?
C1 Fe1 C6 . . 116.90(8) ?
C4 Fe1 C6 . . 169.34(8) ?
C5 Fe1 C6 . . 149.22(8) ?
C9 Fe1 C6 . . 67.97(9) ?
C10 Fe1 C6 . . 40.34(10) ?
C8 Fe1 C6 . . 67.16(8) ?
C7 Fe1 C6 . . 39.68(8) ?
C1 S1 C11 . . 102.60(9) ?
C2 S2 C21 . . 101.17(8) ?
C3 S3 C31 . . 105.77(8) ?
C4 S4 C41 . . 102.46(8) ?
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 . 1.429(3) ?
C1 C2 . 1.440(3) ?
C1 S1 . 1.7556(18) ?
C1 Fe1 . 2.0286(18) ?
C2 C3 . 1.447(2) ?
C2 S2 . 1.7545(18) ?
C2 Fe1 . 2.0272(17) ?
C3 C4 . 1.441(2) ?
C3 S3 . 1.7529(18) ?
C3 Fe1 . 2.0269(17) ?
C4 C5 . 1.423(2) ?
C4 S4 . 1.7558(18) ?
C4 Fe1 . 2.0295(17) ?
C5 Fe1 . 2.0311(18) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.398(3) ?
C6 C10 . 1.417(3) ?
C6 Fe1 . 2.061(2) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.395(3) ?
C7 Fe1 . 2.0594(19) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.405(3) ?
C8 Fe1 . 2.053(2) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.432(4) ?
C9 Fe1 . 2.046(2) ?
C9 H9 . 0.9500 ?
C10 Fe1 . 2.048(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.388(3) ?
C11 C16 . 1.392(3) ?
C11 S1 . 1.7731(19) ?
C12 C13 . 1.390(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.384(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.385(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.383(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C26 . 1.388(3) ?
C21 C22 . 1.389(3) ?
C21 S2 . 1.7796(18) ?
C22 C23 . 1.391(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.380(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.383(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.385(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C31 C32 . 1.387(2) ?
C31 C36 . 1.395(3) ?
C31 S3 . 1.7709(18) ?
C32 C33 . 1.387(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.386(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.386(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.386(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C41 C42 . 1.390(3) ?
C41 C46 . 1.400(3) ?
C41 S4 . 1.7784(19) ?
C42 C43 . 1.391(3) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.389(3) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.385(3) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.386(3) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
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 . . . . -0.09(19) ?
S1 C1 C2 C3 . . . . 175.37(13) ?
Fe1 C1 C2 C3 . . . . 58.57(12) ?
C5 C1 C2 S2 . . . . -175.67(13) ?
S1 C1 C2 S2 . . . . -0.2(2) ?
Fe1 C1 C2 S2 . . . . -117.01(14) ?
C5 C1 C2 Fe1 . . . . -58.66(12) ?
S1 C1 C2 Fe1 . . . . 116.80(14) ?
C1 C2 C3 C4 . . . . 0.29(19) ?
S2 C2 C3 C4 . . . . 175.86(13) ?
Fe1 C2 C3 C4 . . . . 58.98(12) ?
C1 C2 C3 S3 . . . . -168.60(13) ?
S2 C2 C3 S3 . . . . 7.0(2) ?
Fe1 C2 C3 S3 . . . . -109.91(13) ?
C1 C2 C3 Fe1 . . . . -58.69(12) ?
S2 C2 C3 Fe1 . . . . 116.88(14) ?
C2 C3 C4 C5 . . . . -0.38(19) ?
S3 C3 C4 C5 . . . . 168.22(13) ?
Fe1 C3 C4 C5 . . . . 58.48(12) ?
C2 C3 C4 S4 . . . . -178.59(13) ?
S3 C3 C4 S4 . . . . -10.0(2) ?
Fe1 C3 C4 S4 . . . . -119.73(14) ?
C2 C3 C4 Fe1 . . . . -58.86(12) ?
S3 C3 C4 Fe1 . . . . 109.74(14) ?
C3 C4 C5 C1 . . . . 0.3(2) ?
S4 C4 C5 C1 . . . . 178.58(13) ?
Fe1 C4 C5 C1 . . . . 58.53(12) ?
C3 C4 C5 Fe1 . . . . -58.20(12) ?
S4 C4 C5 Fe1 . . . . 120.05(14) ?
C2 C1 C5 C4 . . . . -0.1(2) ?
S1 C1 C5 C4 . . . . -175.62(13) ?
Fe1 C1 C5 C4 . . . . -58.61(12) ?
C2 C1 C5 Fe1 . . . . 58.47(12) ?
S1 C1 C5 Fe1 . . . . -117.00(14) ?
C10 C6 C7 C8 . . . . 0.0(2) ?
Fe1 C6 C7 C8 . . . . -59.29(14) ?
C10 C6 C7 Fe1 . . . . 59.34(14) ?
C6 C7 C8 C9 . . . . -0.1(2) ?
Fe1 C7 C8 C9 . . . . -59.55(14) ?
C6 C7 C8 Fe1 . . . . 59.48(14) ?
C7 C8 C9 C10 . . . . 0.1(2) ?
Fe1 C8 C9 C10 . . . . -59.95(14) ?
C7 C8 C9 Fe1 . . . . 60.02(14) ?
C7 C6 C10 C9 . . . . 0.0(2) ?
Fe1 C6 C10 C9 . . . . 59.81(14) ?
C7 C6 C10 Fe1 . . . . -59.82(14) ?
C8 C9 C10 C6 . . . . 0.0(2) ?
Fe1 C9 C10 C6 . . . . -60.37(14) ?
C8 C9 C10 Fe1 . . . . 60.33(14) ?
C16 C11 C12 C13 . . . . -1.7(3) ?
S1 C11 C12 C13 . . . . 177.67(15) ?
C11 C12 C13 C14 . . . . 1.9(3) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C13 C14 C15 C16 . . . . -1.8(3) ?
C14 C15 C16 C11 . . . . 2.0(3) ?
C12 C11 C16 C15 . . . . -0.2(3) ?
S1 C11 C16 C15 . . . . -179.64(16) ?
C26 C21 C22 C23 . . . . 0.7(3) ?
S2 C21 C22 C23 . . . . 177.48(15) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
C22 C23 C24 C25 . . . . -1.1(3) ?
C23 C24 C25 C26 . . . . 0.4(3) ?
C24 C25 C26 C21 . . . . 0.8(3) ?
C22 C21 C26 C25 . . . . -1.4(3) ?
S2 C21 C26 C25 . . . . -178.05(15) ?
C36 C31 C32 C33 . . . . 0.7(3) ?
S3 C31 C32 C33 . . . . -172.94(15) ?
C31 C32 C33 C34 . . . . -0.8(3) ?
C32 C33 C34 C35 . . . . 0.3(3) ?
C33 C34 C35 C36 . . . . 0.2(3) ?
C34 C35 C36 C31 . . . . -0.3(3) ?
C32 C31 C36 C35 . . . . -0.2(3) ?
S3 C31 C36 C35 . . . . 174.06(15) ?
C46 C41 C42 C43 . . . . -0.8(3) ?
S4 C41 C42 C43 . . . . 179.69(15) ?
C41 C42 C43 C44 . . . . 0.3(3) ?
C42 C43 C44 C45 . . . . 0.0(3) ?
C43 C44 C45 C46 . . . . 0.2(3) ?
C44 C45 C46 C41 . . . . -0.8(3) ?
C42 C41 C46 C45 . . . . 1.1(3) ?
S4 C41 C46 C45 . . . . -179.43(15) ?
C5 C1 S1 C11 . . . . -66.45(17) ?
C2 C1 S1 C11 . . . . 118.87(16) ?
Fe1 C1 S1 C11 . . . . -153.99(11) ?
C12 C11 S1 C1 . . . . -13.77(19) ?
C16 C11 S1 C1 . . . . 165.64(15) ?
C1 C2 S2 C21 . . . . -73.60(17) ?
C3 C2 S2 C21 . . . . 111.62(16) ?
Fe1 C2 S2 C21 . . . . -161.07(11) ?
C26 C21 S2 C2 . . . . -57.21(18) ?
C22 C21 S2 C2 . . . . 126.06(16) ?
C4 C3 S3 C31 . . . . 84.12(17) ?
C2 C3 S3 C31 . . . . -109.17(15) ?
Fe1 C3 S3 C31 . . . . 168.05(9) ?
C32 C31 S3 C3 . . . . -15.85(19) ?
C36 C31 S3 C3 . . . . 170.24(14) ?
C5 C4 S4 C41 . . . . 70.06(17) ?
C3 C4 S4 C41 . . . . -112.02(16) ?
Fe1 C4 S4 C41 . . . . 158.63(11) ?
C42 C41 S4 C4 . . . . 8.07(19) ?
C46 C41 S4 C4 . . . . -171.41(15) ?
