#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/60/2206075.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_2206075
loop_
_publ_author_name
'Hu, Mingqiang'
'Ma, Chengbing'
'Chen, Changneng'
_publ_section_title
;
 Hexacarbonylhexakis(μ-3,4-dimethylbenzenethiolato)triiron(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1045
_journal_page_last               m1047
_journal_paper_doi               10.1107/S1600536805013024
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe3 (C8 H9 S)6 (C O)6]'
_chemical_formula_moiety         'C54 H54 Fe3 O6 S6'
_chemical_formula_sum            'C54 H54 Fe3 O6 S6'
_chemical_formula_weight         1158.88
_chemical_name_systematic
;
Hexacarbonylhexakis(μ-3,4-dimethylbenzenethiolato)triiron(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   40.0008(12)
_cell_length_b                   40.0008(12)
_cell_length_c                   12.093
_cell_measurement_reflns_used    10404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      1.7631
_cell_volume                     16757.2(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34520
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0398P)²+59.4153P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5848
_reflns_number_total             6567
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        16756.9(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2206075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe3 0.0000 0.0000 0.72972(7) 0.0378(2) Uani d S 1 Fe
Fe4 0.0000 0.0000 1.0000 0.0357(3) Uani d S 1 Fe
S4 0.05041(2) 0.03773(2) 0.85274(8) 0.0390(2) Uani d . 1 S
C30 0.08714(10) -0.00466(11) 0.8945(3) 0.0476(9) Uani d . 1 C
H30A 0.0656 -0.0209 0.9364 0.057 Uiso calc R 1 H
C29 0.08831(9) 0.02652(10) 0.8402(3) 0.0409(8) Uani d . 1 C
O4 0.01324(9) 0.06644(9) 0.5941(3) 0.0723(9) Uani d . 1 O
C32 0.14967(11) 0.01191(13) 0.8245(3) 0.0552(10) Uani d . 1 C
C28 0.00920(11) 0.04142(11) 0.6480(3) 0.0471(9) Uani d . 1 C
C34 0.12014(10) 0.05018(12) 0.7771(3) 0.0556(10) Uani d . 1 C
H34A 0.1214 0.0711 0.7396 0.067 Uiso calc R 1 H
C31 0.11759(11) -0.01205(12) 0.8874(3) 0.0544(10) Uani d . 1 C
C33 0.15042(11) 0.04252(13) 0.7701(4) 0.0638(12) Uani d . 1 C
H33A 0.1718 0.0586 0.7273 0.077 Uiso calc R 1 H
C36 0.18389(12) 0.00547(15) 0.8151(4) 0.0796(15) Uani d . 1 C
H36A 0.1789 -0.0168 0.8575 0.119 Uiso calc R 1 H
H36B 0.2066 0.0277 0.8429 0.119 Uiso calc R 1 H
H36C 0.1877 0.0015 0.7390 0.119 Uiso calc R 1 H
C35 0.11471(16) -0.04621(16) 0.9492(5) 0.0897(17) Uani d . 1 C
H35A 0.1377 -0.0476 0.9368 0.135 Uiso calc R 1 H
H35B 0.0927 -0.0695 0.9232 0.135 Uiso calc R 1 H
H35C 0.1119 -0.0432 1.0269 0.135 Uiso calc R 1 H
Fe1 0.583503(13) 0.063739(13) 0.09011(4) 0.03430(13) Uani d . 1 Fe
Fe2 0.5000 0.0000 0.0000 0.03215(16) Uani d S 1 Fe
S2 0.52403(2) 0.06084(2) 0.11236(7) 0.03446(19) Uani d . 1 S
S3 0.56308(2) 0.04944(2) -0.09549(7) 0.03480(19) Uani d . 1 S
S1 0.54874(2) -0.00317(2) 0.11838(7) 0.03472(19) Uani d . 1 S
C12 0.50999(9) 0.05612(10) 0.2539(3) 0.0369(7) Uani d . 1 C
C5 0.57431(9) -0.03059(9) -0.0558(3) 0.0398(8) Uani d . 1 C
H5A 0.5627 -0.0211 -0.1030 0.048 Uiso calc R 1 H
C4 0.57287(9) -0.02593(9) 0.0574(3) 0.0381(8) Uani d . 1 C
C3 0.59236(10) 0.06811(11) 0.2371(3) 0.0479(9) Uani d . 1 C
C2 0.62654(10) 0.06185(11) 0.0564(3) 0.0487(9) Uani d . 1 C
C1 0.60534(10) 0.11486(11) 0.0659(3) 0.0473(9) Uani d . 1 C
C25 0.59460(11) 0.11468(12) -0.2236(3) 0.0559(10) Uani d . 1 C
H25A 0.6148 0.1098 -0.2350 0.067 Uiso calc R 1 H
C17 0.49210(10) 0.02076(11) 0.3081(3) 0.0425(8) Uani d . 1 C
H17A 0.4885 -0.0014 0.2722 0.051 Uiso calc R 1 H
C22 0.53479(11) 0.13007(11) -0.1934(3) 0.0474(9) Uani d . 1 C
C8 0.60781(13) -0.05931(14) 0.0836(4) 0.0687(13) Uani d . 1 C
H8A 0.6190 -0.0692 0.1314 0.082 Uiso calc R 1 H
C16 0.47965(10) 0.01870(12) 0.4163(3) 0.0500(9) Uani d . 1 C
H16A 0.4681 -0.0050 0.4526 0.060 Uiso calc R 1 H
C6 0.59275(10) -0.04919(10) -0.1005(3) 0.0470(9) Uani d . 1 C
C7 0.60936(12) -0.06429(12) -0.0286(4) 0.0606(11) Uani d . 1 C
C23 0.56653(12) 0.15513(11) -0.2571(3) 0.0549(10) Uani d . 1 C
C20 0.56356(10) 0.09008(9) -0.1587(3) 0.0386(8) Uani d . 1 C
C13 0.51494(11) 0.08841(11) 0.3093(3) 0.0489(9) Uani d . 1 C
H13A 0.5272 0.1122 0.2736 0.059 Uiso calc R 1 H
C11 0.59443(13) -0.05261(13) -0.2244(3) 0.0657(12) Uani d . 1 C
H11A 0.5817 -0.0404 -0.2594 0.099 Uiso calc R 1 H
H11B 0.5817 -0.0794 -0.2447 0.099 Uiso calc R 1 H
H11C 0.6209 -0.0402 -0.2478 0.099 Uiso calc R 1 H
C9 0.59028(12) -0.04021(12) 0.1273(4) 0.0581(11) Uani d . 1 C
H9A 0.5901 -0.0369 0.2034 0.070 Uiso calc R 1 H
C15 0.48398(11) 0.05071(14) 0.4715(3) 0.0551(10) Uani d . 1 C
C21 0.53362(10) 0.09797(10) -0.1452(3) 0.0402(8) Uani d . 1 C
H21A 0.5123 0.0813 -0.1028 0.048 Uiso calc R 1 H
C24 0.59567(12) 0.14663(12) -0.2719(4) 0.0660(12) Uani d . 1 C
H24A 0.6167 0.1629 -0.3157 0.079 Uiso calc R 1 H
C27 0.56941(15) 0.19091(13) -0.3091(5) 0.0825(15) Uani d . 1 C
H27A 0.5931 0.2044 -0.3499 0.124 Uiso calc R 1 H
H27B 0.5690 0.2074 -0.2521 0.124 Uiso calc R 1 H
H27C 0.5480 0.1836 -0.3581 0.124 Uiso calc R 1 H
C14 0.50191(13) 0.08627(13) 0.4177(3) 0.0596(11) Uani d . 1 C
C26 0.50155(14) 0.13721(14) -0.1759(4) 0.0739(13) Uani d . 1 C
H26A 0.4824 0.1171 -0.1302 0.111 Uiso calc R 1 H
H26B 0.4904 0.1373 -0.2460 0.111 Uiso calc R 1 H
H26C 0.5107 0.1617 -0.1402 0.111 Uiso calc R 1 H
C19 0.46970(16) 0.04669(18) 0.5894(4) 0.0913(18) Uani d . 1 C
H19A 0.4583 0.0202 0.6121 0.137 Uiso calc R 1 H
H19B 0.4508 0.0547 0.5936 0.137 Uiso calc R 1 H
H19C 0.4910 0.0626 0.6371 0.137 Uiso calc R 1 H
C10 0.62861(16) -0.08605(17) -0.0716(5) 0.0937(18) Uani d . 1 C
H10A 0.6380 -0.0943 -0.0105 0.141 Uiso calc R 1 H
H10B 0.6498 -0.0695 -0.1187 0.141 Uiso calc R 1 H
H10C 0.6102 -0.1082 -0.1128 0.141 Uiso calc R 1 H
O1 0.61971(9) 0.14698(8) 0.0517(3) 0.0758(9) Uani d . 1 O
O3 0.59769(10) 0.07060(10) 0.3299(2) 0.0767(9) Uani d . 1 O
O2 0.65347(8) 0.06059(10) 0.0371(3) 0.0804(10) Uani d . 1 O
C18 0.5067(2) 0.12248(17) 0.4723(4) 0.108(2) Uani d . 1 C
H18A 0.4966 0.1165 0.5462 0.161 Uiso calc R 1 H
H18B 0.4930 0.1322 0.4306 0.161 Uiso calc R 1 H
H18C 0.5336 0.1416 0.4749 0.161 Uiso calc R 1 H
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'
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'
Fe Fe 0.3463 0.8444 '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
C28 Fe3 C28 2 3 92.80(17)
C28 Fe3 C28 2 . 92.80(17)
C28 Fe3 C28 3 . 92.80(17)
C28 Fe3 S4 2 . 173.78(13)
C28 Fe3 S4 3 . 90.39(12)
C28 Fe3 S4 . . 92.38(12)
C28 Fe3 S4 2 2 92.38(12)
C28 Fe3 S4 3 2 173.78(13)
C28 Fe3 S4 . 2 90.39(12)
S4 Fe3 S4 . 2 84.14(4)
C28 Fe3 S4 2 3 90.39(12)
C28 Fe3 S4 3 3 92.38(12)
C28 Fe3 S4 . 3 173.78(13)
S4 Fe3 S4 . 3 84.14(4)
S4 Fe3 S4 2 3 84.14(4)
S4 Fe4 S4 2 3 76.41(3)
S4 Fe4 S4 2 12_557 103.59(3)
S4 Fe4 S4 3 12_557 180.00(4)
S4 Fe4 S4 2 . 76.41(3)
S4 Fe4 S4 3 . 76.41(3)
S4 Fe4 S4 12_557 . 103.59(3)
S4 Fe4 S4 2 11_557 180.00(4)
S4 Fe4 S4 3 11_557 103.59(3)
S4 Fe4 S4 12_557 11_557 76.41(3)
S4 Fe4 S4 . 11_557 103.59(3)
S4 Fe4 S4 2 10_557 103.59(3)
S4 Fe4 S4 3 10_557 103.59(3)
S4 Fe4 S4 12_557 10_557 76.41(3)
S4 Fe4 S4 . 10_557 180.00(4)
S4 Fe4 S4 11_557 10_557 76.41(3)
C29 S4 Fe3 . . 110.38(12)
C29 S4 Fe4 . . 115.47(12)
Fe3 S4 Fe4 . . 83.74(3)
C31 C30 C29 . . 121.4(4)
C31 C30 H30A . . 119.3
C29 C30 H30A . . 119.3
C34 C29 C30 . . 118.9(3)
C34 C29 S4 . . 118.9(3)
C30 C29 S4 . . 122.2(3)
C31 C32 C33 . . 118.6(4)
C31 C32 C36 . . 121.8(4)
C33 C32 C36 . . 119.6(4)
O4 C28 Fe3 . . 176.6(4)
C29 C34 C33 . . 119.4(4)
C29 C34 H34A . . 120.3
C33 C34 H34A . . 120.3
C32 C31 C30 . . 119.6(4)
C32 C31 C35 . . 121.6(4)
C30 C31 C35 . . 118.8(4)
C32 C33 C34 . . 122.1(4)
C32 C33 H33A . . 118.9
C34 C33 H33A . . 118.9
C32 C36 H36A . . 109.5
C32 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C32 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
C31 C35 H35A . . 109.5
C31 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C31 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C1 Fe1 C3 . . 95.14(17)
C1 Fe1 C2 . . 94.56(16)
C3 Fe1 C2 . . 94.67(17)
C1 Fe1 S2 . . 88.78(12)
C3 Fe1 S2 . . 92.12(12)
C2 Fe1 S2 . . 172.13(12)
C1 Fe1 S1 . . 173.89(12)
C3 Fe1 S1 . . 86.71(13)
C2 Fe1 S1 . . 91.08(12)
S2 Fe1 S1 . . 85.33(3)
C1 Fe1 S3 . . 91.92(12)
C3 Fe1 S3 . . 171.31(13)
C2 Fe1 S3 . . 89.81(13)
S2 Fe1 S3 . . 82.94(3)
S1 Fe1 S3 . . 85.76(3)
S1 Fe2 S1 10_655 . 180.00(5)
S1 Fe2 S2 10_655 10_655 78.91(3)
S1 Fe2 S2 . 10_655 101.09(3)
S1 Fe2 S2 10_655 . 101.09(3)
S1 Fe2 S2 . . 78.91(3)
S2 Fe2 S2 10_655 . 180.00(5)
S1 Fe2 S3 10_655 . 101.31(3)
S1 Fe2 S3 . . 78.69(3)
S2 Fe2 S3 10_655 . 104.72(3)
S2 Fe2 S3 . . 75.28(3)
S1 Fe2 S3 10_655 10_655 78.69(3)
S1 Fe2 S3 . 10_655 101.31(3)
S2 Fe2 S3 10_655 10_655 75.28(3)
S2 Fe2 S3 . 10_655 104.72(3)
S3 Fe2 S3 . 10_655 180.00(7)
C12 S2 Fe1 . . 112.01(11)
C12 S2 Fe2 . . 117.88(12)
Fe1 S2 Fe2 . . 82.72(3)
C20 S3 Fe1 . . 109.96(11)
C20 S3 Fe2 . . 116.82(11)
Fe1 S3 Fe2 . . 81.20(3)
C4 S1 Fe1 . . 111.04(11)
C4 S1 Fe2 . . 115.38(11)
Fe1 S1 Fe2 . . 83.67(3)
C13 C12 C17 . . 118.9(3)
C13 C12 S2 . . 118.5(3)
C17 C12 S2 . . 122.4(3)
C6 C5 C4 . . 121.6(3)
C6 C5 H5A . . 119.2
C4 C5 H5A . . 119.2
C9 C4 C5 . . 118.9(3)
C9 C4 S1 . . 118.0(3)
C5 C4 S1 . . 123.1(3)
O3 C3 Fe1 . . 179.5(6)
O2 C2 Fe1 . . 178.9(4)
O1 C1 Fe1 . . 178.6(4)
C20 C25 C24 . . 119.9(4)
C20 C25 H25A . . 120.0
C24 C25 H25A . . 120.0
C16 C17 C12 . . 119.5(3)
C16 C17 H17A . . 120.2
C12 C17 H17A . . 120.2
C21 C22 C23 . . 119.7(3)
C21 C22 C26 . . 119.4(3)
C23 C22 C26 . . 121.0(4)
C9 C8 C7 . . 122.1(4)
C9 C8 H8A . . 119.0
C7 C8 H8A . . 119.0
C15 C16 C17 . . 121.8(4)
C15 C16 H16A . . 119.1
C17 C16 H16A . . 119.1
C5 C6 C7 . . 118.8(4)
C5 C6 C11 . . 119.6(3)
C7 C6 C11 . . 121.6(3)
C8 C7 C6 . . 118.9(4)
C8 C7 C10 . . 119.6(4)
C6 C7 C10 . . 121.5(4)
C24 C23 C22 . . 118.3(3)
C24 C23 C27 . . 120.3(4)
C22 C23 C27 . . 121.4(4)
C25 C20 C21 . . 118.3(3)
C25 C20 S3 . . 119.2(3)
C21 C20 S3 . . 122.5(3)
C12 C13 C14 . . 121.6(4)
C12 C13 H13A . . 119.2
C14 C13 H13A . . 119.2
C6 C11 H11A . . 109.5
C6 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C6 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C8 C9 C4 . . 119.7(4)
C8 C9 H9A . . 120.1
C4 C9 H9A . . 120.1
C16 C15 C14 . . 119.0(3)
C16 C15 C19 . . 119.5(4)
C14 C15 C19 . . 121.5(4)
C22 C21 C20 . . 121.7(3)
C22 C21 H21A . . 119.2
C20 C21 H21A . . 119.2
C23 C24 C25 . . 122.2(4)
C23 C24 H24A . . 118.9
C25 C24 H24A . . 118.9
C23 C27 H27A . . 109.5
C23 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C23 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C15 C14 C13 . . 119.1(4)
C15 C14 C18 . . 121.8(4)
C13 C14 C18 . . 119.1(4)
C22 C26 H26A . . 109.5
C22 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C22 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C15 C19 H19A . . 109.5
C15 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C15 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C7 C10 H10A . . 109.5
C7 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C7 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C14 C18 H18A . . 109.5
C14 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C14 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe3 C28 2 1.802(4)
Fe3 C28 3 1.802(4)
Fe3 C28 . 1.802(4)
Fe3 S4 . 2.3481(10)
Fe3 S4 2 2.3481(10)
Fe3 S4 3 2.3481(10)
Fe4 S4 2 2.5440(9)
Fe4 S4 3 2.5440(9)
Fe4 S4 12_557 2.5440(9)
Fe4 S4 . 2.5440(9)
Fe4 S4 11_557 2.5440(9)
Fe4 S4 10_557 2.5440(9)
S4 C29 . 1.789(3)
C30 C31 . 1.392(5)
C30 C29 . 1.389(5)
C30 H30A . 0.9300
C29 C34 . 1.376(5)
O4 C28 . 1.136(4)
C32 C31 . 1.383(6)
C32 C33 . 1.377(6)
C32 C36 . 1.518(5)
C34 C33 . 1.393(5)
C34 H34A . 0.9300
C31 C35 . 1.511(6)
C33 H33A . 0.9300
C36 H36A . 0.9600
C36 H36B . 0.9600
C36 H36C . 0.9600
C35 H35A . 0.9600
C35 H35B . 0.9600
C35 H35C . 0.9600
Fe1 C1 . 1.801(4)
Fe1 C3 . 1.803(4)
Fe1 C2 . 1.807(4)
Fe1 S2 . 2.3386(9)
Fe1 S1 . 2.3436(9)
Fe1 S3 . 2.3589(9)
Fe2 S1 10_655 2.4726(8)
Fe2 S1 . 2.4726(8)
Fe2 S2 10_655 2.5207(8)
Fe2 S2 . 2.5207(8)
Fe2 S3 . 2.5733(8)
Fe2 S3 10_655 2.5733(8)
S2 C12 . 1.781(3)
S3 C20 . 1.788(3)
S1 C4 . 1.784(3)
C12 C13 . 1.378(5)
C12 C17 . 1.390(5)
C5 C6 . 1.392(5)
C5 C4 . 1.387(5)
C5 H5A . 0.9300
C4 C9 . 1.387(5)
C3 O3 . 1.138(4)
C2 O2 . 1.128(4)
C1 O1 . 1.128(4)
C25 C20 . 1.380(5)
C25 C24 . 1.387(5)
C25 H25A . 0.9300
C17 C16 . 1.388(5)
C17 H17A . 0.9300
C22 C21 . 1.390(5)
C22 C23 . 1.391(5)
C22 C26 . 1.508(5)
C8 C9 . 1.375(5)
C8 C7 . 1.378(6)
C8 H8A . 0.9300
C16 C15 . 1.375(6)
C16 H16A . 0.9300
C6 C7 . 1.401(6)
C6 C11 . 1.509(5)
C7 C10 . 1.514(5)
C23 C24 . 1.379(6)
C23 C27 . 1.514(5)
C20 C21 . 1.392(5)
C13 C14 . 1.398(5)
C13 H13A . 0.9300
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C9 H9A . 0.9300
C15 C14 . 1.393(6)
C15 C19 . 1.514(5)
C21 H21A . 0.9300
C24 H24A . 0.9300
C27 H27A . 0.9600
C27 H27B . 0.9600
C27 H27C . 0.9600
C14 C18 . 1.514(6)
C26 H26A . 0.9600
C26 H26B . 0.9600
C26 H26C . 0.9600
C19 H19A . 0.9600
C19 H19B . 0.9600
C19 H19C . 0.9600
C10 H10A . 0.9600
C10 H10B . 0.9600
C10 H10C . 0.9600
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
