#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:57:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232206.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_7232206
loop_
_publ_author_name
'Castillo, Oscar'
'Delgado, Esther'
'Hernández, Diego'
'Hernández, Elisa'
'Martín, Avelino'
'Zamora, Félix'
_publ_section_title
;
 Synthesis and structural characterization of transition metal dithiolene
 derivatives containing divalent metals as counter-cations
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1423
_journal_paper_doi               10.1039/C8CE01916A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C48 H56 Cl8 Fe3 O10 S8'
_chemical_formula_sum            'C48 H56 Cl8 Fe3 O10 S8'
_chemical_formula_weight         1500.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-01-16T12:23:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.025(2)
_cell_angle_beta                 111.050(2)
_cell_angle_gamma                98.246(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6545(3)
_cell_length_b                   11.3055(3)
_cell_length_c                   14.3597(4)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     1587.36(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24353
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.106
_diffrn_reflns_theta_max         24.106
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.146
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1355P)²+1.4768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0
_reflns_number_gt                3792
_reflns_number_total             5033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01916a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232202--7232208.cif.'
_cod_database_code               7232206
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.4067(7) 0.1504(6) 0.2373(5) 0.0356(16) Uani 1 1 d . . .
C2 C 0.2999(8) 0.1509(7) 0.1450(6) 0.0481(19) Uani 1 1 d . . .
C3 C 0.3206(11) 0.1400(9) 0.0557(6) 0.069(3) Uani 1 1 d . . .
H3 H 0.246015 0.134944 -0.006433 0.083 Uiso 1 1 calc R U .
C4 C 0.4478(11) 0.1365(10) 0.0569(6) 0.079(3) Uani 1 1 d . . .
H4 H 0.462988 0.134571 -0.004432 0.094 Uiso 1 1 calc R U .
C5 C 0.5554(9) 0.1359(8) 0.1459(6) 0.061(2) Uani 1 1 d . . .
C6 C 0.5381(8) 0.1442(6) 0.2373(5) 0.0421(18) Uani 1 1 d . . .
C7 C 0.6177(6) 0.1452(5) 0.6919(4) 0.0264(14) Uani 1 1 d . . .
C8 C 0.7499(7) 0.1443(5) 0.6930(5) 0.0303(14) Uani 1 1 d . . .
C9 C 0.8577(7) 0.1547(6) 0.7859(5) 0.0388(16) Uani 1 1 d . . .
C10 C 0.8367(9) 0.1679(7) 0.8750(5) 0.051(2) Uani 1 1 d . . .
H10 H 0.911033 0.173116 0.937258 0.061 Uiso 1 1 calc R U .
C11 C 0.7070(8) 0.1736(7) 0.8735(5) 0.0468(19) Uani 1 1 d . . .
H11 H 0.69237 0.185329 0.934571 0.056 Uiso 1 1 calc R U .
C12 C 0.6005(7) 0.1620(6) 0.7834(5) 0.0372(16) Uani 1 1 d . . .
C13 C 0.0470(9) 0.2656(6) 0.3780(6) 0.052(2) Uani 1 1 d . . .
H13A H 0.115184 0.290297 0.347549 0.062 Uiso 1 1 calc R U .
H13B H -0.044495 0.273585 0.330336 0.062 Uiso 1 1 calc R U .
C14 C 0.0494(9) 0.1368(6) 0.4041(7) 0.054(2) Uani 1 1 d . . .
H14A H -0.043788 0.088576 0.376436 0.064 Uiso 1 1 calc R U .
H14B H 0.108524 0.098357 0.376596 0.064 Uiso 1 1 calc R U .
C15 C 0.1064(8) 0.1471(6) 0.5182(6) 0.049(2) Uani 1 1 d . . .
H15A H 0.033163 0.121797 0.543811 0.058 Uiso 1 1 calc R U .
H15B H 0.177827 0.096797 0.542867 0.058 Uiso 1 1 calc R U .
C16 C 0.1644(9) 0.2756(7) 0.5497(7) 0.057(2) Uani 1 1 d . . .
H16A H 0.160544 0.300741 0.615596 0.069 Uiso 1 1 calc R U .
H16B H 0.260654 0.292242 0.554944 0.069 Uiso 1 1 calc R U .
C17 C 0.7573(11) 0.4896(10) 0.7778(8) 0.079(3) Uani 1 1 d . . .
H17A H 0.826762 0.552497 0.827551 0.095 Uiso 1 1 calc R U .
H17B H 0.772714 0.410001 0.800724 0.095 Uiso 1 1 calc R U .
C18 C 0.6156(12) 0.5087(10) 0.7666(10) 0.088(3) Uani 1 1 d . . .
H18A H 0.579839 0.457806 0.808642 0.106 Uiso 1 1 calc R U .
H18B H 0.615163 0.594047 0.78576 0.106 Uiso 1 1 calc R U .
C19 C 0.5379(11) 0.4746(11) 0.6636(10) 0.091(3) Uani 1 1 d . . .
H19A H 0.46564 0.524195 0.639349 0.109 Uiso 1 1 calc R U .
H19B H 0.494027 0.389039 0.652285 0.109 Uiso 1 1 calc R U .
C20 C 0.6347(10) 0.4938(10) 0.6082(10) 0.088(3) Uani 1 1 d . . .
H20A H 0.613744 0.427325 0.554291 0.106 Uiso 1 1 calc R U .
H20B H 0.630363 0.570914 0.578456 0.106 Uiso 1 1 calc R U .
C21 C 0.7779(12) 0.4788(13) 0.1946(9) 0.106(4) Uani 1 1 d D U .
H21A H 0.751078 0.397195 0.210645 0.127 Uiso 1 1 calc R U .
H21B H 0.816103 0.533211 0.258153 0.127 Uiso 1 1 calc R U .
C22 C 0.6714(16) 0.5137(17) 0.1360(10) 0.147(6) Uani 1 1 d D U .
H22A H 0.66299 0.593928 0.161941 0.177 Uiso 1 1 calc R U .
H22B H 0.587768 0.455796 0.127064 0.177 Uiso 1 1 calc R U .
C23 C 0.6956(19) 0.518(2) 0.0405(13) 0.201(7) Uani 1 1 d D U .
H23A H 0.642082 0.446478 -0.006844 0.241 Uiso 1 1 calc R U .
H23B H 0.666166 0.590734 0.009101 0.241 Uiso 1 1 calc R U .
C24 C 0.8345(18) 0.523(2) 0.0612(12) 0.184(7) Uani 1 1 d D U .
H24A H 0.880823 0.606412 0.066272 0.221 Uiso 1 1 calc R U .
H24B H 0.848379 0.473726 0.007563 0.221 Uiso 1 1 calc R U .
Cl1 Cl 0.1388(2) 0.1604(2) 0.14367(17) 0.0672(7) Uani 1 1 d . . .
Cl2 Cl 0.7170(3) 0.1232(3) 0.14489(17) 0.0967(11) Uani 1 1 d . . .
Cl3 Cl 1.0205(2) 0.1458(2) 0.78945(15) 0.0643(6) Uani 1 1 d . . .
Cl4 Cl 0.4393(2) 0.17150(18) 0.78381(14) 0.0516(5) Uani 1 1 d . . .
Fe1 Fe 0.56923(8) 0.10262(7) 0.45930(6) 0.0230(3) Uani 1 1 d . . .
Fe2 Fe 0 0.5 0.5 0.0684(6) Uani 1 2 d S . P
O1 O 0.0802(5) 0.3378(4) 0.4721(4) 0.0472(13) Uani 1 1 d . . .
O2 O 0.7662(7) 0.4957(6) 0.6856(5) 0.0735(18) Uani 1 1 d . . .
O3 O 0.8859(14) 0.4757(17) 0.1526(10) 0.224(6) Uani 1 1 d D U .
O4W O -0.1943(5) 0.4305(4) 0.3744(4) 0.0535(14) Uani 1 1 d . . .
O5W O -0.0752(6) 0.4044(4) 0.6036(4) 0.0547(14) Uani 1 1 d . . .
S1 S 0.38264(17) 0.15464(14) 0.35161(12) 0.0326(4) Uani 1 1 d . . .
S2 S 0.67175(17) 0.14166(15) 0.35168(12) 0.0350(4) Uani 1 1 d . . .
S3 S 0.47879(15) 0.12095(13) 0.57603(11) 0.0250(4) Uani 1 1 d . . .
S4 S 0.77522(16) 0.12649(14) 0.57937(12) 0.0286(4) Uani 1 1 d . . .
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 0 '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'
Cl Cl 0.1484 0.1585 '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 0.006 '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
C2 C1 C6 118.4(6) . .
C2 C1 S1 122.6(6) . .
C6 C1 S1 118.9(5) . .
C3 C2 C1 121.1(8) . .
C3 C2 Cl1 119.8(6) . .
C1 C2 Cl1 119.1(6) . .
C4 C3 C2 119.7(8) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.8(8) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 121.0(9) . .
C4 C5 Cl2 120.0(7) . .
C6 C5 Cl2 119.0(6) . .
C5 C6 C1 118.7(7) . .
C5 C6 S2 122.3(6) . .
C1 C6 S2 118.9(5) . .
C12 C7 C8 118.7(6) . .
C12 C7 S3 122.1(5) . .
C8 C7 S3 119.2(5) . .
C9 C8 C7 118.4(6) . .
C9 C8 S4 121.8(5) . .
C7 C8 S4 119.7(5) . .
C10 C9 C8 121.4(7) . .
C10 C9 Cl3 119.1(5) . .
C8 C9 Cl3 119.4(5) . .
C9 C10 C11 119.9(7) . .
C9 C10 H10 120 . .
C11 C10 H10 120 . .
C12 C11 C10 119.3(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C7 122.2(7) . .
C11 C12 Cl4 118.3(5) . .
C7 C12 Cl4 119.5(5) . .
O1 C13 C14 105.2(6) . .
O1 C13 H13A 110.7 . .
C14 C13 H13A 110.7 . .
O1 C13 H13B 110.7 . .
C14 C13 H13B 110.7 . .
H13A C13 H13B 108.8 . .
C15 C14 C13 105.3(6) . .
C15 C14 H14A 110.7 . .
C13 C14 H14A 110.7 . .
C15 C14 H14B 110.7 . .
C13 C14 H14B 110.7 . .
H14A C14 H14B 108.8 . .
C16 C15 C14 104.5(6) . .
C16 C15 H15A 110.9 . .
C14 C15 H15A 110.9 . .
C16 C15 H15B 110.9 . .
C14 C15 H15B 110.9 . .
H15A C15 H15B 108.9 . .
O1 C16 C15 104.9(6) . .
O1 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
O1 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.8 . .
O2 C17 C18 107.0(9) . .
O2 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
O2 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.6 . .
C19 C18 C17 103.8(9) . .
C19 C18 H18A 111 . .
C17 C18 H18A 111 . .
C19 C18 H18B 111 . .
C17 C18 H18B 111 . .
H18A C18 H18B 109 . .
C18 C19 C20 107.3(9) . .
C18 C19 H19A 110.3 . .
C20 C19 H19A 110.3 . .
C18 C19 H19B 110.3 . .
C20 C19 H19B 110.3 . .
H19A C19 H19B 108.5 . .
O2 C20 C19 103.2(9) . .
O2 C20 H20A 111.1 . .
C19 C20 H20A 111.1 . .
O2 C20 H20B 111.1 . .
C19 C20 H20B 111.1 . .
H20A C20 H20B 109.1 . .
C22 C21 O3 114.1(11) . .
C22 C21 H21A 108.7 . .
O3 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
O3 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 102.9(13) . .
C21 C22 H22A 111.2 . .
C23 C22 H22A 111.2 . .
C21 C22 H22B 111.2 . .
C23 C22 H22B 111.2 . .
H22A C22 H22B 109.1 . .
C24 C23 C22 108.8(14) . .
C24 C23 H23A 109.9 . .
C22 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C22 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C23 C24 O3 105.9(13) . .
C23 C24 H24A 110.6 . .
O3 C24 H24A 110.6 . .
C23 C24 H24B 110.6 . .
O3 C24 H24B 110.6 . .
H24A C24 H24B 108.7 . .
S1 Fe1 S4 157.99(7) . .
S1 Fe1 S2 88.85(7) . .
S4 Fe1 S2 87.74(6) . .
S1 Fe1 S3 87.54(6) . .
S4 Fe1 S3 89.59(6) . .
S2 Fe1 S3 163.45(7) . .
S1 Fe1 S3 102.54(6) . 2_656
S4 Fe1 S3 99.47(6) . 2_656
S2 Fe1 S3 97.70(6) . 2_656
S3 Fe1 S3 98.85(5) . 2_656
O5W Fe2 O5W 180.00(17) . 2_566
O5W Fe2 O4W 90.5(2) . .
O5W Fe2 O4W 89.5(2) 2_566 .
O5W Fe2 O4W 89.5(2) . 2_566
O5W Fe2 O4W 90.5(2) 2_566 2_566
O4W Fe2 O4W 180 . 2_566
O5W Fe2 O1 92.04(19) . 2_566
O5W Fe2 O1 87.97(19) 2_566 2_566
O4W Fe2 O1 90.15(19) . 2_566
O4W Fe2 O1 89.85(19) 2_566 2_566
O5W Fe2 O1 87.97(19) . .
O5W Fe2 O1 92.03(19) 2_566 .
O4W Fe2 O1 89.85(19) . .
O4W Fe2 O1 90.15(19) 2_566 .
O1 Fe2 O1 180 2_566 .
C13 O1 C16 106.9(6) . .
C13 O1 Fe2 128.1(4) . .
C16 O1 Fe2 124.6(5) . .
C17 O2 C20 111.7(8) . .
C24 O3 C21 103.7(11) . .
C1 S1 Fe1 104.7(2) . .
C6 S2 Fe1 104.6(2) . .
C7 S3 Fe1 105.6(2) . .
C7 S3 Fe1 102.28(19) . 2_656
Fe1 S3 Fe1 81.15(5) . 2_656
C8 S4 Fe1 105.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.404(10) .
C1 C6 1.411(10) .
C1 S1 1.749(7) .
C2 C3 1.380(12) .
C2 Cl1 1.729(8) .
C3 C4 1.356(14) .
C3 H3 0.95 .
C4 C5 1.378(12) .
C4 H4 0.95 .
C5 C6 1.390(10) .
C5 Cl2 1.753(9) .
C6 S2 1.751(7) .
C7 C12 1.397(9) .
C7 C8 1.405(9) .
C7 S3 1.761(6) .
C8 C9 1.399(9) .
C8 S4 1.753(6) .
C9 C10 1.381(10) .
C9 Cl3 1.734(7) .
C10 C11 1.384(11) .
C10 H10 0.95 .
C11 C12 1.366(10) .
C11 H11 0.95 .
C12 Cl4 1.738(7) .
C13 O1 1.439(9) .
C13 C14 1.524(10) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.520(12) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 C16 1.473(10) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 O1 1.445(9) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 O2 1.366(11) .
C17 C18 1.508(14) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.411(16) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 C20 1.512(15) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 O2 1.438(13) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.277(13) .
C21 O3 1.482(13) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 C23 1.486(15) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 C24 1.394(15) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 O3 1.394(14) .
C24 H24A 0.99 .
C24 H24B 0.99 .
Fe1 S1 2.2164(18) .
Fe1 S4 2.2192(17) .
Fe1 S2 2.2188(17) .
Fe1 S3 2.2275(16) .
Fe1 S3 2.4931(16) 2_656
Fe2 O5W 2.192(5) .
Fe2 O5W 2.192(5) 2_566
Fe2 O4W 2.204(6) .
Fe2 O4W 2.204(6) 2_566
Fe2 O1 2.208(4) 2_566
Fe2 O1 2.208(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14B S4 0.99 2.98 3.710(8) 131 2_656 yes
C15 H15A S4 0.99 2.98 3.910(8) 157.6 1_455 yes
C21 H21B O4W 0.99 2.11 2.589(12) 107.7 1_655 yes
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_4
C6 C1 C2 C3 2.9(11) .
S1 C1 C2 C3 -176.0(6) .
C6 C1 C2 Cl1 -179.2(5) .
S1 C1 C2 Cl1 2.0(8) .
C1 C2 C3 C4 -4.3(14) .
Cl1 C2 C3 C4 177.8(8) .
C2 C3 C4 C5 4.3(16) .
C3 C4 C5 C6 -3.0(16) .
C3 C4 C5 Cl2 176.6(8) .
C4 C5 C6 C1 1.6(13) .
Cl2 C5 C6 C1 -177.9(6) .
C4 C5 C6 S2 179.1(7) .
Cl2 C5 C6 S2 -0.4(10) .
C2 C1 C6 C5 -1.5(10) .
S1 C1 C6 C5 177.4(6) .
C2 C1 C6 S2 -179.2(5) .
S1 C1 C6 S2 -0.3(8) .
C12 C7 C8 C9 2.9(9) .
S3 C7 C8 C9 -175.3(5) .
C12 C7 C8 S4 -178.7(4) .
S3 C7 C8 S4 3.1(7) .
C7 C8 C9 C10 -1.2(10) .
S4 C8 C9 C10 -179.6(6) .
C7 C8 C9 Cl3 176.6(5) .
S4 C8 C9 Cl3 -1.8(8) .
C8 C9 C10 C11 -1.3(11) .
Cl3 C9 C10 C11 -179.1(6) .
C9 C10 C11 C12 2.1(12) .
C10 C11 C12 C7 -0.3(11) .
C10 C11 C12 Cl4 -179.2(6) .
C8 C7 C12 C11 -2.2(9) .
S3 C7 C12 C11 175.9(5) .
C8 C7 C12 Cl4 176.6(5) .
S3 C7 C12 Cl4 -5.3(7) .
O1 C13 C14 C15 -8.3(8) .
C13 C14 C15 C16 -13.8(8) .
C14 C15 C16 O1 31.1(8) .
O2 C17 C18 C19 23.9(12) .
C17 C18 C19 C20 -26.6(12) .
C18 C19 C20 O2 20.3(12) .
O3 C21 C22 C23 9(2) .
C21 C22 C23 C24 -19(3) .
C22 C23 C24 O3 22(3) .
C14 C13 O1 C16 28.3(8) .
C14 C13 O1 Fe2 -144.4(5) .
C15 C16 O1 C13 -37.8(8) .
C15 C16 O1 Fe2 135.2(5) .
C18 C17 O2 C20 -11.4(11) .
C19 C20 O2 C17 -4.8(11) .
C23 C24 O3 C21 -16(3) .
C22 C21 O3 C24 4(2) .
C2 C1 S1 Fe1 165.1(5) .
C6 C1 S1 Fe1 -13.7(6) .
C5 C6 S2 Fe1 -163.5(6) .
C1 C6 S2 Fe1 14.1(6) .
C12 C7 S3 Fe1 179.5(4) .
C8 C7 S3 Fe1 -2.4(5) .
C12 C7 S3 Fe1 -96.4(5) 2_656
C8 C7 S3 Fe1 81.7(5) 2_656
C9 C8 S4 Fe1 176.2(5) .
C7 C8 S4 Fe1 -2.1(5) .
