#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200911.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_7200911
loop_
_publ_author_name
'Shao, Xiangfeng'
'Yamaji, Yuhta'
'Sugimoto, Toyonari'
_publ_section_title
;
 Antiferromagnetic ordering of the FeBr4− d-spins via strong
 π--d interaction in a semiconducting EDT-CP-TTFVS·FeBr4 salt
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3688
_journal_paper_doi               10.1039/b900644c
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C14 H10 Cl4 Fe O2 S7 '
_chemical_formula_sum            'C14 H10 Cl4 Fe O2 S7'
_chemical_formula_weight         632.31
_chemical_melting_point          450
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.3845(14)
_cell_angle_beta                 95.2384(12)
_cell_angle_gamma                108.5842(16)
_cell_formula_units_Z            2
_cell_length_a                   7.5213(4)
_cell_length_b                   9.2047(5)
_cell_length_c                   17.5450(8)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1117.96(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    Ortep3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10941
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4219
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
3.1065 1.9721 1.9304
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                4206
_reflns_number_total             5048
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b900644c.txt
_cod_data_source_block           '_EDO-CP-TTFVS-FeCl4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '450 K' was changed to '450' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C14 H10 Cl4 Fe O2 S7 '
_cod_database_code               7200911
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe(1) Fe 0.40125(4) 0.43888(4) 0.84131(2) 0.03815(8) Uani 1.00 1 d . . .
Cl(1) Cl 0.48460(12) 0.69291(8) 0.85248(5) 0.0648(2) Uani 1.00 1 d . . .
Cl(2) Cl 0.36411(10) 0.32146(8) 0.71601(3) 0.05251(15) Uani 1.00 1 d . . .
Cl(3) Cl 0.12806(9) 0.35100(10) 0.88141(4) 0.06067(18) Uani 1.00 1 d . . .
Cl(4) Cl 0.62249(10) 0.38219(8) 0.90661(4) 0.05766(18) Uani 1.00 1 d . . .
S(1) S 0.45833(7) 0.17096(6) 0.48436(3) 0.03367(11) Uani 1.00 1 d . . .
S(2) S 0.56540(7) 0.32397(6) 0.35386(3) 0.03311(11) Uani 1.00 1 d . . .
S(3) S 0.73926(7) 0.47658(5) 0.60601(3) 0.03191(11) Uani 1.00 1 d . . .
S(4) S 0.84994(7) 0.63273(6) 0.47838(3) 0.03242(11) Uani 1.00 1 d . . .
S(5) S 0.89341(8) 0.61288(6) 0.77979(3) 0.03964(12) Uani 1.00 1 d . . .
S(6) S 1.14989(7) 0.90551(6) 0.75522(3) 0.03475(11) Uani 1.00 1 d . . .
S(7) S 1.12627(8) 0.92145(6) 0.58315(3) 0.03895(12) Uani 1.00 1 d . . .
O(1) O 0.2532(2) -0.08952(17) 0.38188(10) 0.0431(3) Uani 1.00 1 d . . .
O(2) O 0.3543(2) 0.0613(2) 0.25394(9) 0.0487(4) Uani 1.00 1 d . . .
C(1) C 0.5919(2) 0.3340(2) 0.45365(11) 0.0294(4) Uani 1.00 1 d . . .
C(2) C 0.7132(2) 0.4671(2) 0.50652(11) 0.0290(4) Uani 1.00 1 d . . .
C(3) C 0.3651(2) 0.0602(2) 0.39060(12) 0.0333(4) Uani 1.00 1 d . . .
C(4) C 0.4122(3) 0.1320(2) 0.33002(12) 0.0347(4) Uani 1.00 1 d . . .
C(5) C 0.9142(2) 0.6637(2) 0.63348(11) 0.0287(4) Uani 1.00 1 d . . .
C(6) C 0.9696(2) 0.7425(2) 0.57293(11) 0.0291(4) Uani 1.00 1 d . . .
C(7) C 0.9822(2) 0.7244(2) 0.71390(11) 0.0289(4) Uani 1.00 1 d . . .
C(8) C 1.0259(3) 0.7486(2) 0.86241(12) 0.0349(4) Uani 1.00 1 d . . .
C(9) C 1.1437(2) 0.8824(2) 0.85063(12) 0.0344(4) Uani 1.00 1 d . . .
C(10) C 0.1561(3) -0.1567(2) 0.30148(15) 0.0488(6) Uani 1.00 1 d . . .
C(11) C 0.2874(4) -0.1086(3) 0.24429(16) 0.0539(6) Uani 1.00 1 d . . .
C(12) C 1.0336(4) 0.7398(3) 0.94702(13) 0.0511(6) Uani 1.00 1 d . . .
C(13) C 1.1938(4) 0.8934(3) 0.98707(15) 0.0596(7) Uani 1.00 1 d . . .
C(14) C 1.2584(3) 0.9908(2) 0.92607(13) 0.0491(6) Uani 1.00 1 d . . .
H(1) H 0.2221 -0.1565 0.1923 0.059 Uiso 1.00 1 c R . .
H(2) H 0.3933 -0.1419 0.2533 0.059 Uiso 1.00 1 c R . .
H(3) H 0.1108 -0.2680 0.2933 0.055 Uiso 1.00 1 c R . .
H(4) H 0.0518 -0.1212 0.2932 0.054 Uiso 1.00 1 c R . .
H(5) H 1.3908 1.0153 0.9253 0.053 Uiso 1.00 1 c R . .
H(6) H 1.2299 1.0852 0.9359 0.053 Uiso 1.00 1 c R . .
H(7) H 0.9169 0.7368 0.9645 0.058 Uiso 1.00 1 c R . .
H(8) H 1.0634 0.6508 0.9559 0.058 Uiso 1.00 1 c R . .
H(9) H 1.2977 0.8701 1.0102 0.065 Uiso 1.00 1 c R . .
H(10) H 1.1492 0.9516 1.0266 0.065 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Fe(1) Cl(2) 109.44(3) yes . . .
Cl(1) Fe(1) Cl(3) 109.82(3) yes . . .
Cl(1) Fe(1) Cl(4) 110.19(3) yes . . .
Cl(2) Fe(1) Cl(3) 107.48(2) yes . . .
Cl(2) Fe(1) Cl(4) 108.20(3) yes . . .
Cl(3) Fe(1) Cl(4) 111.65(3) yes . . .
C(1) S(1) C(3) 94.32(9) yes . . .
C(1) S(2) C(4) 94.28(9) yes . . .
C(2) S(3) C(5) 96.41(8) yes . . .
C(2) S(4) C(6) 97.46(8) yes . . .
C(7) S(5) C(8) 96.03(9) yes . . .
C(7) S(6) C(9) 94.74(9) yes . . .
C(3) O(1) C(10) 111.38(18) yes . . .
C(4) O(2) C(11) 110.33(18) yes . . .
S(1) C(1) S(2) 116.83(9) yes . . .
S(1) C(1) C(2) 121.66(15) yes . . .
S(2) C(1) C(2) 121.51(15) yes . . .
S(3) C(2) S(4) 115.42(8) yes . . .
S(3) C(2) C(1) 121.35(15) yes . . .
S(4) C(2) C(1) 123.22(15) yes . . .
S(1) C(3) O(1) 118.29(16) yes . . .
S(1) C(3) C(4) 117.19(13) yes . . .
O(1) C(3) C(4) 124.52(17) yes . . .
S(2) C(4) O(2) 118.27(16) yes . . .
S(2) C(4) C(3) 117.20(13) yes . . .
O(2) C(4) C(3) 124.46(16) yes . . .
S(3) C(5) C(6) 117.12(12) yes . . .
S(3) C(5) C(7) 117.13(14) yes . . .
C(6) C(5) C(7) 125.71(15) yes . . .
S(4) C(6) S(7) 119.66(12) yes . . .
S(4) C(6) C(5) 113.54(11) yes . . .
S(7) C(6) C(5) 126.79(12) yes . . .
S(5) C(7) S(6) 114.98(10) yes . . .
S(5) C(7) C(5) 119.24(12) yes . . .
S(6) C(7) C(5) 125.77(15) yes . . .
S(5) C(8) C(9) 116.07(16) yes . . .
S(5) C(8) C(12) 130.06(15) yes . . .
C(9) C(8) C(12) 113.85(16) yes . . .
S(6) C(9) C(8) 118.18(14) yes . . .
S(6) C(9) C(14) 129.74(16) yes . . .
C(8) C(9) C(14) 112.05(19) yes . . .
O(1) C(10) C(11) 110.96(18) yes . . .
O(2) C(11) C(10) 110.3(2) yes . . .
C(8) C(12) C(13) 101.77(19) yes . . .
C(12) C(13) C(14) 109.50(19) yes . . .
C(9) C(14) C(13) 102.55(18) yes . . .
O(1) C(10) H(3) 109.0 no . . .
O(1) C(10) H(4) 109.2 no . . .
C(11) C(10) H(3) 109.2 no . . .
C(11) C(10) H(4) 109.0 no . . .
H(3) C(10) H(4) 109.5 no . . .
O(2) C(11) H(1) 109.2 no . . .
O(2) C(11) H(2) 109.2 no . . .
C(10) C(11) H(1) 109.4 no . . .
C(10) C(11) H(2) 109.2 no . . .
H(1) C(11) H(2) 109.5 no . . .
C(8) C(12) H(7) 111.2 no . . .
C(8) C(12) H(8) 111.6 no . . .
C(13) C(12) H(7) 111.3 no . . .
C(13) C(12) H(8) 111.5 no . . .
H(7) C(12) H(8) 109.5 no . . .
C(12) C(13) H(9) 109.3 no . . .
C(12) C(13) H(10) 109.6 no . . .
C(14) C(13) H(9) 109.5 no . . .
C(14) C(13) H(10) 109.5 no . . .
H(9) C(13) H(10) 109.5 no . . .
C(9) C(14) H(5) 111.2 no . . .
C(9) C(14) H(6) 111.1 no . . .
C(13) C(14) H(5) 111.1 no . . .
C(13) C(14) H(6) 111.2 no . . .
H(5) C(14) H(6) 109.5 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) Cl(1) 2.1856(8) yes . .
Fe(1) Cl(2) 2.2176(6) yes . .
Fe(1) Cl(3) 2.1866(7) yes . .
Fe(1) Cl(4) 2.1851(8) yes . .
S(1) C(1) 1.7265(19) yes . .
S(1) C(3) 1.7223(18) yes . .
S(2) C(1) 1.726(2) yes . .
S(2) C(4) 1.7244(18) yes . .
S(3) C(2) 1.722(2) yes . .
S(3) C(5) 1.7527(16) yes . .
S(4) C(2) 1.7291(19) yes . .
S(4) C(6) 1.7680(17) yes . .
S(5) C(7) 1.723(2) yes . .
S(5) C(8) 1.7163(18) yes . .
S(6) C(7) 1.7186(16) yes . .
S(6) C(9) 1.728(2) yes . .
S(7) C(6) 1.6591(17) yes . .
O(1) C(3) 1.339(2) yes . .
O(1) C(10) 1.454(2) yes . .
O(2) C(4) 1.340(2) yes . .
O(2) C(11) 1.454(3) yes . .
C(1) C(2) 1.385(2) yes . .
C(3) C(4) 1.365(3) yes . .
C(5) C(6) 1.412(2) yes . .
C(5) C(7) 1.402(2) yes . .
C(8) C(9) 1.332(2) yes . .
C(8) C(12) 1.498(3) yes . .
C(9) C(14) 1.503(2) yes . .
C(10) C(11) 1.497(4) yes . .
C(12) C(13) 1.531(3) yes . .
C(13) C(14) 1.532(3) yes . .
C(10) H(3) 0.950 no . .
C(10) H(4) 0.950 no . .
C(11) H(1) 0.950 no . .
C(11) H(2) 0.950 no . .
C(12) H(7) 0.950 no . .
C(12) H(8) 0.950 no . .
C(13) H(9) 0.950 no . .
C(13) H(10) 0.950 no . .
C(14) H(5) 0.950 no . .
C(14) H(6) 0.950 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) S(2) 3.5753(10) ? . 2_666
Cl(1) S(5) 3.6667(11) ? . .
Cl(1) O(2) 3.2034(19) ? . 2_666
Cl(1) C(8) 3.661(2) ? . 1_455
Cl(1) C(9) 3.531(2) ? . 1_455
Cl(1) C(14) 3.765(3) ? . 1_455
Cl(2) S(2) 3.5908(9) ? . 2_666
Cl(2) S(3) 3.6256(8) ? . .
Cl(2) S(4) 3.7882(8) ? . 2_666
Cl(2) S(7) 3.7599(7) ? . 1_445
Cl(2) C(10) 3.679(2) ? . 2_556
Cl(3) C(10) 3.508(2) ? . 2_556
Cl(3) C(11) 3.483(2) ? . 2_556
Cl(3) C(12) 3.488(2) ? . 2_667
Cl(4) S(5) 3.6586(9) ? . .
Cl(4) C(11) 3.581(2) ? . 2_656
Cl(4) C(12) 3.629(2) ? . .
S(1) S(1) 3.5237(8) ? . 2_656
S(1) S(4) 3.4044(8) ? . 2_666
S(1) S(7) 3.6175(7) ? . 1_445
S(1) S(7) 3.7275(8) ? . 2_766
S(1) O(1) 3.3939(19) ? . 2_656
S(1) C(3) 3.749(2) ? . 2_656
S(1) C(6) 3.652(2) ? . 2_666
S(2) Cl(1) 3.5753(10) ? . 2_666
S(2) Cl(2) 3.5908(9) ? . 2_666
S(2) S(3) 3.4098(8) ? . 2_666
S(2) C(5) 3.670(2) ? . 2_666
S(3) Cl(2) 3.6256(8) ? . .
S(3) S(2) 3.4098(8) ? . 2_666
S(3) O(1) 3.6251(17) ? . 2_656
S(3) C(1) 3.646(2) ? . 2_666
S(4) Cl(2) 3.7882(8) ? . 2_666
S(4) S(1) 3.4044(8) ? . 2_666
S(4) C(1) 3.715(2) ? . 2_666
S(4) C(2) 3.683(2) ? . 2_766
S(5) Cl(1) 3.6667(11) ? . .
S(5) Cl(4) 3.6586(9) ? . .
S(6) O(2) 3.664(2) ? . 2_766
S(7) Cl(2) 3.7599(7) ? . 1_665
S(7) S(1) 3.6175(7) ? . 1_665
S(7) S(1) 3.7275(8) ? . 2_766
S(7) O(1) 3.7336(18) ? . 1_665
S(7) O(1) 3.702(2) ? . 2_666
S(7) C(1) 3.649(2) ? . 2_766
S(7) C(3) 3.757(2) ? . 2_766
O(1) S(1) 3.3939(19) ? . 2_656
O(1) S(3) 3.6251(17) ? . 2_656
O(1) S(7) 3.7336(18) ? . 1_445
O(1) S(7) 3.702(2) ? . 2_666
O(2) Cl(1) 3.2034(19) ? . 2_666
O(2) S(6) 3.664(2) ? . 2_766
O(2) C(7) 3.696(3) ? . 2_666
C(1) S(3) 3.646(2) ? . 2_666
C(1) S(4) 3.715(2) ? . 2_666
C(1) S(7) 3.649(2) ? . 2_766
C(1) C(2) 3.408(3) ? . 2_666
C(1) C(6) 3.637(3) ? . 2_766
C(2) S(4) 3.683(2) ? . 2_766
C(2) C(1) 3.408(3) ? . 2_666
C(2) C(2) 3.443(3) ? . 2_666
C(2) C(6) 3.732(3) ? . 2_766
C(3) S(1) 3.749(2) ? . 2_656
C(3) S(7) 3.757(2) ? . 2_766
C(3) C(6) 3.583(3) ? . 2_666
C(4) C(5) 3.573(3) ? . 2_666
C(4) C(7) 3.687(3) ? . 2_666
C(5) S(2) 3.670(2) ? . 2_666
C(5) C(4) 3.573(3) ? . 2_666
C(6) S(1) 3.652(2) ? . 2_666
C(6) C(1) 3.637(3) ? . 2_766
C(6) C(2) 3.732(3) ? . 2_766
C(6) C(3) 3.583(3) ? . 2_666
C(7) O(2) 3.696(3) ? . 2_666
C(7) C(4) 3.687(3) ? . 2_666
C(8) Cl(1) 3.661(2) ? . 1_655
C(9) Cl(1) 3.531(2) ? . 1_655
C(10) Cl(2) 3.679(2) ? . 2_556
C(10) Cl(3) 3.508(2) ? . 2_556
C(11) Cl(3) 3.483(2) ? . 2_556
C(11) Cl(4) 3.581(2) ? . 2_656
C(12) Cl(3) 3.488(2) ? . 2_667
C(12) Cl(4) 3.629(2) ? . .
C(14) Cl(1) 3.765(3) ? . 1_655
Fe(1) H(2) 3.760 ? . 2_656
Cl(1) H(5) 3.327 ? . 1_455
Cl(1) H(7) 3.508 ? . .
Cl(1) H(8) 3.742 ? . 1_455
Cl(1) H(9) 3.584 ? . 1_455
Cl(1) H(10) 3.671 ? . 2_777
Cl(2) H(2) 2.901 ? . 2_656
Cl(2) H(3) 3.431 ? . 2_556
Cl(2) H(4) 3.056 ? . 2_556
Cl(3) H(1) 2.711 ? . 2_556
Cl(3) H(3) 3.237 ? . 2_556
Cl(3) H(4) 3.282 ? . 2_556
Cl(3) H(6) 3.065 ? . 1_445
Cl(3) H(7) 2.976 ? . 2_667
Cl(3) H(8) 3.039 ? . 1_455
Cl(3) H(8) 3.312 ? . 2_667
Cl(3) H(10) 3.640 ? . 2_667
Cl(4) H(1) 3.052 ? . 2_656
Cl(4) H(2) 3.211 ? . 2_656
Cl(4) H(5) 3.362 ? . 1_445
Cl(4) H(6) 3.478 ? . 1_445
Cl(4) H(7) 3.221 ? . .
Cl(4) H(8) 3.368 ? . .
Cl(4) H(8) 3.342 ? . 2_767
Cl(4) H(9) 3.136 ? . 2_767
S(3) H(3) 3.213 ? . 2_656
S(5) H(3) 3.191 ? . 2_656
S(6) H(2) 3.465 ? . 2_766
S(6) H(4) 3.042 ? . 2_666
S(7) H(4) 3.247 ? . 2_666
C(7) H(4) 3.765 ? . 2_666
C(8) H(10) 3.740 ? . 2_777
C(9) H(10) 3.695 ? . 2_777
C(12) H(6) 3.511 ? . 2_777
C(12) H(10) 3.508 ? . 2_777
C(13) H(1) 3.707 ? . 1_666
C(13) H(5) 3.133 ? . 2_877
C(13) H(6) 3.620 ? . 2_777
C(13) H(7) 3.727 ? . 2_777
C(13) H(9) 3.741 ? . 2_877
C(13) H(10) 3.332 ? . 2_777
C(14) H(5) 3.557 ? . 2_877
C(14) H(7) 3.542 ? . 2_777
C(14) H(9) 3.181 ? . 2_877
C(14) H(10) 3.423 ? . 2_777
H(1) Cl(3) 2.711 ? . 2_556
H(1) Cl(4) 3.052 ? . 2_656
H(1) C(13) 3.707 ? . 1_444
H(1) H(5) 3.753 ? . 2_766
H(1) H(9) 3.334 ? . 1_444
H(1) H(10) 3.293 ? . 1_444
H(2) Fe(1) 3.760 ? . 2_656
H(2) Cl(2) 2.901 ? . 2_656
H(2) Cl(4) 3.211 ? . 2_656
H(2) S(6) 3.465 ? . 2_766
H(3) Cl(2) 3.431 ? . 2_556
H(3) Cl(3) 3.237 ? . 2_556
H(3) S(3) 3.213 ? . 2_656
H(3) S(5) 3.191 ? . 2_656
H(4) Cl(2) 3.056 ? . 2_556
H(4) Cl(3) 3.282 ? . 2_556
H(4) S(6) 3.042 ? . 2_666
H(4) S(7) 3.247 ? . 2_666
H(4) C(7) 3.765 ? . 2_666
H(5) Cl(1) 3.327 ? . 1_655
H(5) Cl(4) 3.362 ? . 1_665
H(5) C(13) 3.133 ? . 2_877
H(5) C(14) 3.557 ? . 2_877
H(5) H(1) 3.753 ? . 2_766
H(5) H(5) 3.070 ? . 2_877
H(5) H(9) 2.322 ? . 2_877
H(5) H(10) 3.388 ? . 2_877
H(6) Cl(3) 3.065 ? . 1_665
H(6) Cl(4) 3.478 ? . 1_665
H(6) C(12) 3.511 ? . 2_777
H(6) C(13) 3.620 ? . 2_777
H(6) H(7) 2.726 ? . 2_777
H(6) H(9) 3.465 ? . 2_877
H(6) H(10) 2.913 ? . 2_777
H(7) Cl(1) 3.508 ? . .
H(7) Cl(3) 2.976 ? . 2_667
H(7) Cl(4) 3.221 ? . .
H(7) C(13) 3.727 ? . 2_777
H(7) C(14) 3.542 ? . 2_777
H(7) H(6) 2.726 ? . 2_777
H(7) H(10) 3.043 ? . 2_777
H(8) Cl(1) 3.742 ? . 1_655
H(8) Cl(3) 3.039 ? . 1_655
H(8) Cl(3) 3.312 ? . 2_667
H(8) Cl(4) 3.368 ? . .
H(8) Cl(4) 3.342 ? . 2_767
H(8) H(8) 3.337 ? . 2_767
H(9) Cl(1) 3.584 ? . 1_655
H(9) Cl(4) 3.136 ? . 2_767
H(9) C(13) 3.741 ? . 2_877
H(9) C(14) 3.181 ? . 2_877
H(9) H(1) 3.334 ? . 1_666
H(9) H(5) 2.322 ? . 2_877
H(9) H(6) 3.465 ? . 2_877
H(9) H(9) 3.314 ? . 2_877
H(10) Cl(1) 3.671 ? . 2_777
H(10) Cl(3) 3.640 ? . 2_667
H(10) C(8) 3.740 ? . 2_777
H(10) C(9) 3.695 ? . 2_777
H(10) C(12) 3.508 ? . 2_777
H(10) C(13) 3.332 ? . 2_777
H(10) C(14) 3.423 ? . 2_777
H(10) H(1) 3.293 ? . 1_666
H(10) H(5) 3.388 ? . 2_877
H(10) H(6) 2.913 ? . 2_777
H(10) H(7) 3.043 ? . 2_777
H(10) H(10) 2.810 ? . 2_777
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(1) S(1) C(3) O(1) 176.03(19) ? . . . .
C(1) S(1) C(3) C(4) -3.6(2) ? . . . .
C(3) S(1) C(1) S(2) 4.25(15) ? . . . .
C(3) S(1) C(1) C(2) -176.4(2) ? . . . .
C(1) S(2) C(4) O(2) -176.1(2) ? . . . .
C(1) S(2) C(4) C(3) 1.0(2) ? . . . .
C(4) S(2) C(1) S(1) -3.48(15) ? . . . .
C(4) S(2) C(1) C(2) 177.2(2) ? . . . .
C(2) S(3) C(5) C(6) 1.73(19) ? . . . .
C(2) S(3) C(5) C(7) 179.62(18) ? . . . .
C(5) S(3) C(2) S(4) -2.22(15) ? . . . .
C(5) S(3) C(2) C(1) 176.99(19) ? . . . .
C(2) S(4) C(6) S(7) -179.58(14) ? . . . .
C(2) S(4) C(6) C(5) -0.75(19) ? . . . .
C(6) S(4) C(2) S(3) 1.95(15) ? . . . .
C(6) S(4) C(2) C(1) -177.2(2) ? . . . .
C(7) S(5) C(8) C(9) -0.4(2) ? . . . .
C(7) S(5) C(8) C(12) -179.0(2) ? . . . .
C(8) S(5) C(7) S(6) 0.29(15) ? . . . .
C(8) S(5) C(7) C(5) -179.25(19) ? . . . .
C(7) S(6) C(9) C(8) -0.1(2) ? . . . .
C(7) S(6) C(9) C(14) 177.7(2) ? . . . .
C(9) S(6) C(7) S(5) -0.14(15) ? . . . .
C(9) S(6) C(7) C(5) 179.4(2) ? . . . .
C(3) O(1) C(10) C(11) 41.9(3) ? . . . .
C(10) O(1) C(3) S(1) 168.41(18) ? . . . .
C(10) O(1) C(3) C(4) -12.0(3) ? . . . .
C(4) O(2) C(11) C(10) 47.2(2) ? . . . .
C(11) O(2) C(4) S(2) 159.12(19) ? . . . .
C(11) O(2) C(4) C(3) -17.7(3) ? . . . .
S(1) C(1) C(2) S(3) 0.7(2) ? . . . .
S(1) C(1) C(2) S(4) 179.85(13) ? . . . .
S(2) C(1) C(2) S(3) -179.99(10) ? . . . .
S(2) C(1) C(2) S(4) -0.8(2) ? . . . .
S(1) C(3) C(4) S(2) 1.8(2) ? . . . .
S(1) C(3) C(4) O(2) 178.7(2) ? . . . .
O(1) C(3) C(4) S(2) -177.74(19) ? . . . .
O(1) C(3) C(4) O(2) -0.8(4) ? . . . .
S(3) C(5) C(6) S(4) -0.7(2) ? . . . .
S(3) C(5) C(6) S(7) 178.06(13) ? . . . .
S(3) C(5) C(7) S(5) 0.6(2) ? . . . .
S(3) C(5) C(7) S(6) -178.88(13) ? . . . .
C(6) C(5) C(7) S(5) 178.29(18) ? . . . .
C(6) C(5) C(7) S(6) -1.2(3) ? . . . .
C(7) C(5) C(6) S(4) -178.35(18) ? . . . .
C(7) C(5) C(6) S(7) 0.4(3) ? . . . .
S(5) C(8) C(9) S(6) 0.4(2) ? . . . .
S(5) C(8) C(9) C(14) -177.85(19) ? . . . .
S(5) C(8) C(12) C(13) 174.7(2) ? . . . .
C(9) C(8) C(12) C(13) -3.9(3) ? . . . .
C(12) C(8) C(9) S(6) 179.2(2) ? . . . .
C(12) C(8) C(9) C(14) 1.0(3) ? . . . .
S(6) C(9) C(14) C(13) -175.5(2) ? . . . .
C(8) C(9) C(14) C(13) 2.4(3) ? . . . .
O(1) C(10) C(11) O(2) -61.6(3) ? . . . .
C(8) C(12) C(13) C(14) 5.3(3) ? . . . .
C(12) C(13) C(14) C(9) -4.8(3) ? . . . .
