#------------------------------------------------------------------------------
#$Date: 2018-06-13 04:33:52 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011106.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_7011106
loop_
_publ_author_name
'Razavet, Mathieu'
'Cloirec, Alban Le'
'Davies, Sian C.'
'Hughes, David L.'
'Pickett, Christopher J.'
_publ_section_title
;
 X-Ray crystallographic analysis of D,L-[Fe2{SCH2CH(CH2OH)S}(CO)6]
 reveals a hydrogen-bonded cyclic hexamer with ordered optical centres
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3551
_journal_paper_doi               10.1039/b107595k
_journal_year                    2001
_chemical_formula_moiety         'C9 H6 Fe2 O7 S2'
_chemical_formula_structural     '[{Fe(CO)3}2{mu-SCH2CH(CH2OH)S}]'
_chemical_formula_sum            'C9 H6 Fe2 O7 S2'
_chemical_formula_weight         401.96
_chemical_name_common            mathieu1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-F 1'
_space_group_name_H-M_alt        'F -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.249(9)
_cell_angle_beta                 102.212(8)
_cell_angle_gamma                94.503(9)
_cell_formula_units_Z            24
_cell_length_a                   18.834(2)
_cell_length_b                   26.405(3)
_cell_length_c                   18.300(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     8771.7(17)
_computing_cell_refinement       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'scintillation counter; ω/θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0093
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13149
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10000 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.29
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   'semi-empirical psi-scans'
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment
;
Hydrogen coordinates were initially located in idealised postions except those
of the hydroxyl hydrogens, which were located from electron density maps; all
were subsequently refined freely.  All isotropic thermal parameters were 
refined freely.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+8.7313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_obs         0.0675
_reflns_number_observed          8642
_reflns_number_total             12750
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b107595k.txt
_cod_data_source_block           mathieu1
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+8.7313P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+8.7313P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8772.0(15)
_cod_database_code               7011106
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, y+1/2, z+1/2'
3 'x+1/2, y, z+1/2'
4 'x+1/2, y+1/2, z'
5 '-x, -y, -z'
6 '-x, -y+1/2, -z+1/2'
7 '-x+1/2, -y, -z+1/2'
8 '-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.58039(2) 0.530702(12) 0.21306(2) 0.04505(8) Uani 1 d . .
C13 C 0.64934(15) 0.50189(11) 0.1734(2) 0.0610(6) Uani 1 d . .
O13 O 0.69267(13) 0.48476(10) 0.14686(13) 0.0939(7) Uani 1 d . .
C14 C 0.5696(2) 0.57288(11) 0.1437(2) 0.0683(8) Uani 1 d . .
O14 O 0.5634(2) 0.59935(11) 0.0992(2) 0.1138(10) Uani 1 d . .
C15 C 0.6394(2) 0.57225(13) 0.2915(2) 0.0690(8) Uani 1 d . .
O15A O 0.6713(15) 0.6021(10) 0.3353(10) 0.070(6) Uani 0.35 d P .
O15C O 0.6695(32) 0.6143(18) 0.3174(24) 0.078(12) Uani 0.15 d P .
O15B O 0.6804(10) 0.5893(7) 0.3525(8) 0.068(3) Uani 0.50 d P .
S1 S 0.46700(3) 0.54052(2) 0.22830(3) 0.04418(12) Uani 1 d . .
C1 C 0.46819(13) 0.52828(9) 0.32502(13) 0.0472(5) Uani 1 d . .
H1 H 0.4170(13) 0.5182(9) 0.3276(13) 0.055(7) Uiso 1 d . .
C11 C 0.4850(2) 0.57930(11) 0.37690(15) 0.0570(6) Uani 1 d . .
H11A H 0.5338(17) 0.5938(11) 0.3750(16) 0.079(9) Uiso 1 d . .
H11B H 0.4431(18) 0.6010(12) 0.3570(17) 0.093(10) Uiso 1 d . .
O12 O 0.47882(12) 0.57326(10) 0.45130(11) 0.0692(6) Uani 1 d . .
H12 H 0.5109(16) 0.5689(13) 0.4746(17) 0.069(11) Uiso 1 d . .
C2 C 0.5208(2) 0.48940(12) 0.3486(2) 0.0603(7) Uani 1 d . .
H2A H 0.4949(16) 0.4567(12) 0.3644(16) 0.087(10) Uiso 1 d . .
H2B H 0.5601(16) 0.5024(12) 0.3874(17) 0.076(10) Uiso 1 d . .
S2 S 0.56152(4) 0.46313(2) 0.27152(3) 0.05198(14) Uani 1 d . .
Fe2 Fe 0.47411(2) 0.462833(13) 0.16725(2) 0.04806(9) Uani 1 d . .
C23 C 0.4291(2) 0.48072(11) 0.0796(2) 0.0687(8) Uani 1 d . .
O23 O 0.4007(2) 0.49171(10) 0.02375(13) 0.1052(9) Uani 1 d . .
C24 C 0.5131(2) 0.41251(11) 0.1196(2) 0.0682(7) Uani 1 d . .
O24 O 0.5386(2) 0.38081(10) 0.08997(15) 0.1102(9) Uani 1 d . .
C25 C 0.3998(2) 0.42574(12) 0.1899(2) 0.0770(9) Uani 1 d . .
O25 O 0.3540(2) 0.40329(11) 0.2074(2) 0.1295(12) Uani 1 d . .
Fe3 Fe 0.37726(2) 0.704199(12) 0.55386(2) 0.04510(8) Uani 1 d . .
C33 C 0.3734(2) 0.77171(10) 0.57185(14) 0.0606(7) Uani 1 d . .
O33 O 0.37224(14) 0.81468(8) 0.58400(13) 0.0938(8) Uani 1 d . .
C34 C 0.4743(2) 0.71308(11) 0.5713(2) 0.0679(7) Uani 1 d . .
O34 O 0.53620(13) 0.71897(11) 0.5826(2) 0.1129(9) Uani 1 d . .
C35 C 0.3567(2) 0.69688(11) 0.4532(2) 0.0801(10) Uani 1 d . .
O35A O 0.3685(17) 0.6842(12) 0.3909(12) 0.093(5) Uani 0.30 d P .
O35B O 0.3384(42) 0.6943(12) 0.3838(17) 0.115(13) Uani 0.30 d P .
O35C O 0.3320(20) 0.6981(15) 0.3929(13) 0.100(7) Uani 0.40 d P .
S3 S 0.38415(3) 0.62497(2) 0.58394(3) 0.04130(11) Uani 1 d . .
C3 C 0.29527(13) 0.58855(9) 0.53654(15) 0.0522(6) Uani 1 d . .
H3 H 0.2902(14) 0.5596(11) 0.5675(15) 0.065(8) Uiso 1 d . .
C31 C 0.2973(2) 0.56155(11) 0.4602(2) 0.0627(7) Uani 1 d . .
H31A H 0.2504(17) 0.5380(12) 0.4369(17) 0.086(10) Uiso 1 d . .
H31B H 0.3090(18) 0.5896(13) 0.4287(19) 0.101(11) Uiso 1 d . .
O32 O 0.35157(13) 0.52691(8) 0.46368(14) 0.0769(6) Uani 1 d . .
H32 H 0.3877(18) 0.5413(13) 0.4650(19) 0.082(12) Uiso 1 d . .
C4 C 0.23477(15) 0.62334(11) 0.5319(2) 0.0645(7) Uani 1 d . .
H4A H 0.1975(18) 0.6116(13) 0.5596(19) 0.095(11) Uiso 1 d . .
H4B H 0.2125(16) 0.6255(12) 0.4831(17) 0.076(10) Uiso 1 d . .
S4 S 0.26605(3) 0.68919(2) 0.57777(4) 0.05340(15) Uani 1 d . .
Fe4 Fe 0.35570(2) 0.679170(12) 0.67485(2) 0.04194(8) Uani 1 d . .
C43 C 0.44612(14) 0.68176(10) 0.73090(14) 0.0541(6) Uani 1 d . .
O43 O 0.50373(12) 0.68364(9) 0.76590(13) 0.0878(7) Uani 1 d . .
C44 C 0.34051(14) 0.73872(11) 0.72577(14) 0.0582(6) Uani 1 d . .
O44 O 0.33124(12) 0.77677(9) 0.75695(13) 0.0864(7) Uani 1 d . .
C45 C 0.30954(15) 0.63404(11) 0.71898(15) 0.0612(7) Uani 1 d . .
O45 O 0.28003(14) 0.60341(9) 0.74364(14) 0.0979(8) Uani 1 d . .
Fe5 Fe 0.85553(2) 0.676857(12) 0.67893(2) 0.04002(7) Uani 1 d . .
C53 C 0.94961(13) 0.67965(10) 0.72534(14) 0.0542(6) Uani 1 d . .
O53 O 1.00916(11) 0.68208(9) 0.75495(13) 0.0864(7) Uani 1 d . .
C54 C 0.84512(14) 0.73663(11) 0.73236(14) 0.0558(6) Uani 1 d . .
O54 O 0.83757(12) 0.77463(9) 0.76500(13) 0.0841(6) Uani 1 d . .
C55 C 0.81889(13) 0.63223(11) 0.73143(14) 0.0555(6) Uani 1 d . .
O55 O 0.79855(12) 0.60207(9) 0.76335(12) 0.0862(7) Uani 1 d . .
S5 S 0.76221(3) 0.69114(2) 0.58809(3) 0.04352(12) Uani 1 d . .
C5 C 0.72095(13) 0.62702(9) 0.54108(14) 0.0487(5) Uani 1 d . .
H5 H 0.6993(13) 0.6314(9) 0.4897(14) 0.053(7) Uiso 1 d . .
C51 C 0.65881(15) 0.61175(11) 0.5768(2) 0.0669(8) Uani 1 d . .
H51A H 0.6776(16) 0.6047(11) 0.6283(17) 0.074(9) Uiso 1 d . .
H51B H 0.6229(15) 0.6394(11) 0.5769(15) 0.069(8) Uiso 1 d . .
O52 O 0.61307(13) 0.56849(10) 0.5328(2) 0.0933(8) Uani 1 d . .
H52 H 0.6310(21) 0.5453(15) 0.5298(23) 0.105(16) Uiso 1 d . .
C6 C 0.77795(14) 0.58926(10) 0.5432(2) 0.0531(6) Uani 1 d . .
H6A H 0.7789(14) 0.5728(10) 0.4925(16) 0.066(8) Uiso 1 d . .
H6B H 0.7705(15) 0.5656(11) 0.5712(16) 0.066(9) Uiso 1 d . .
S6 S 0.87084(3) 0.61987(2) 0.58345(3) 0.04289(12) Uani 1 d . .
Fe6 Fe 0.86931(2) 0.699471(11) 0.55364(2) 0.04145(7) Uani 1 d . .
C63 C 0.87448(14) 0.76783(10) 0.57138(14) 0.0561(6) Uani 1 d . .
O63 O 0.87935(13) 0.81118(7) 0.58322(13) 0.0882(7) Uani 1 d . .
C64 C 0.96592(15) 0.70347(10) 0.5606(2) 0.0577(6) Uani 1 d . .
O64 O 1.02691(12) 0.70723(9) 0.56549(15) 0.0912(7) Uani 1 d . .
C65 C 0.8391(2) 0.69048(10) 0.45199(15) 0.0582(6) Uani 1 d . .
O65 O 0.81984(14) 0.68571(9) 0.38858(11) 0.0906(7) Uani 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 0.0000 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Fe1 C13 90.32(12) . . ?
C14 Fe1 C15 100.3(2) . . ?
C13 Fe1 C15 98.29(13) . . ?
C14 Fe1 S2 160.52(11) . . ?
C13 Fe1 S2 91.84(9) . . ?
C15 Fe1 S2 98.58(11) . . ?
C14 Fe1 S1 90.00(9) . . ?
C13 Fe1 S1 156.48(10) . . ?
C15 Fe1 S1 104.79(9) . . ?
S2 Fe1 S1 80.41(3) . . ?
C14 Fe1 Fe2 104.56(11) . . ?
C13 Fe1 Fe2 101.40(10) . . ?
C15 Fe1 Fe2 148.02(9) . . ?
S2 Fe1 Fe2 56.06(2) . . ?
S1 Fe1 Fe2 55.91(2) . . ?
O13 C13 Fe1 177.9(3) . . ?
O14 C14 Fe1 179.1(3) . . ?
O15A C15 O15C 24.0(24) . . ?
O15A C15 O15B 24.3(13) . . ?
O15C C15 O15B 47.8(24) . . ?
O15A C15 Fe1 171.4(12) . . ?
O15C C15 Fe1 148.3(22) . . ?
O15B C15 Fe1 163.9(7) . . ?
O15B O15A C15 92.9(49) . . ?
O15B O15C C15 67.5(34) . . ?
O15A O15B O15C 8.1(52) . . ?
O15A O15B C15 62.7(40) . . ?
O15C O15B C15 64.7(36) . . ?
C1 S1 Fe2 103.19(8) . . ?
C1 S1 Fe1 104.91(8) . . ?
Fe2 S1 Fe1 67.98(2) . . ?
C11 C1 C2 113.4(2) . . ?
C11 C1 S1 108.3(2) . . ?
C2 C1 S1 111.4(2) . . ?
C11 C1 H1 101.4(14) . . ?
C2 C1 H1 114.3(14) . . ?
S1 C1 H1 107.4(14) . . ?
O12 C11 C1 111.2(2) . . ?
O12 C11 H11A 112.7(17) . . ?
C1 C11 H11A 107.4(17) . . ?
O12 C11 H11B 105.2(17) . . ?
C1 C11 H11B 105.5(17) . . ?
H11A C11 H11B 114.7(25) . . ?
C11 O12 H12 114.2(27) . . ?
C1 C2 S2 112.4(2) . . ?
C1 C2 H2A 112.7(16) . . ?
S2 C2 H2A 104.3(16) . . ?
C1 C2 H2B 114.4(19) . . ?
S2 C2 H2B 104.6(19) . . ?
H2A C2 H2B 107.7(24) . . ?
C2 S2 Fe1 103.54(10) . . ?
C2 S2 Fe2 104.04(10) . . ?
Fe1 S2 Fe2 68.04(2) . . ?
C23 Fe2 C24 91.62(13) . . ?
C23 Fe2 C25 100.4(2) . . ?
C24 Fe2 C25 99.64(14) . . ?
C23 Fe2 S1 90.93(9) . . ?
C24 Fe2 S1 158.31(10) . . ?
C25 Fe2 S1 101.07(9) . . ?
C23 Fe2 S2 158.50(11) . . ?
C24 Fe2 S2 89.52(10) . . ?
C25 Fe2 S2 100.58(12) . . ?
S1 Fe2 S2 80.43(2) . . ?
C23 Fe2 Fe1 103.00(10) . . ?
C24 Fe2 Fe1 102.39(10) . . ?
C25 Fe2 Fe1 147.16(10) . . ?
S1 Fe2 Fe1 56.11(2) . . ?
S2 Fe2 Fe1 55.90(2) . . ?
O23 C23 Fe2 179.5(3) . . ?
O24 C24 Fe2 179.2(3) . . ?
O25 C25 Fe2 177.0(3) . . ?
C34 Fe3 C33 91.26(14) . . ?
C34 Fe3 C35 99.2(2) . . ?
C33 Fe3 C35 98.12(13) . . ?
C34 Fe3 S3 89.04(9) . . ?
C33 Fe3 S3 155.52(9) . . ?
C35 Fe3 S3 106.00(10) . . ?
C34 Fe3 S4 158.36(10) . . ?
C33 Fe3 S4 90.68(10) . . ?
C35 Fe3 S4 101.90(13) . . ?
S3 Fe3 S4 80.45(2) . . ?
C34 Fe3 Fe4 102.45(9) . . ?
C33 Fe3 Fe4 100.05(9) . . ?
C35 Fe3 Fe4 151.30(11) . . ?
S3 Fe3 Fe4 56.13(2) . . ?
S4 Fe3 Fe4 56.03(2) . . ?
O33 C33 Fe3 178.7(2) . . ?
O34 C34 Fe3 179.7(2) . . ?
O35C C35 O35A 40.4(25) . . ?
O35C C35 O35B 10.1(59) . . ?
O35A C35 O35B 30.3(38) . . ?
O35C C35 Fe3 165.0(25) . . ?
O35A C35 Fe3 154.5(9) . . ?
O35B C35 Fe3 175.1(33) . . ?
O35B O35A O35C 13.8(46) . . ?
O35B O35A C35 76.4(49) . . ?
O35C O35A C35 62.6(25) . . ?
O35A O35B C35 73.3(34) . . ?
O35A O35C C35 77.1(36) . . ?
C3 S3 Fe3 105.59(9) . . ?
C3 S3 Fe4 102.97(8) . . ?
Fe3 S3 Fe4 67.74(2) . . ?
C31 C3 C4 111.4(2) . . ?
C31 C3 S3 111.4(2) . . ?
C4 C3 S3 110.6(2) . . ?
C31 C3 H3 104.1(15) . . ?
C4 C3 H3 114.6(15) . . ?
S3 C3 H3 104.3(15) . . ?
O32 C31 C3 112.4(2) . . ?
O32 C31 H31A 102.5(17) . . ?
C3 C31 H31A 111.3(17) . . ?
O32 C31 H31B 109.2(19) . . ?
C3 C31 H31B 106.8(19) . . ?
H31A C31 H31B 114.8(25) . . ?
C31 O32 H32 109.5(26) . . ?
C3 C4 S4 113.5(2) . . ?
C3 C4 H4A 111.0(19) . . ?
S4 C4 H4A 103.6(19) . . ?
C3 C4 H4B 112.2(19) . . ?
S4 C4 H4B 106.3(20) . . ?
H4A C4 H4B 109.8(27) . . ?
C4 S4 Fe4 103.10(11) . . ?
C4 S4 Fe3 103.94(10) . . ?
Fe4 S4 Fe3 67.61(2) . . ?
C43 Fe4 C45 99.46(12) . . ?
C43 Fe4 C44 92.10(12) . . ?
C45 Fe4 C44 100.59(12) . . ?
C43 Fe4 S4 158.83(8) . . ?
C45 Fe4 S4 100.86(9) . . ?
C44 Fe4 S4 89.93(9) . . ?
C43 Fe4 S3 90.30(9) . . ?
C45 Fe4 S3 99.39(9) . . ?
C44 Fe4 S3 159.19(9) . . ?
S4 Fe4 S3 80.64(2) . . ?
C43 Fe4 Fe3 102.76(8) . . ?
C45 Fe4 Fe3 146.54(9) . . ?
C44 Fe4 Fe3 103.25(9) . . ?
S4 Fe4 Fe3 56.36(2) . . ?
S3 Fe4 Fe3 56.13(2) . . ?
O43 C43 Fe4 179.3(2) . . ?
O44 C44 Fe4 178.8(3) . . ?
O45 C45 Fe4 176.2(3) . . ?
C53 Fe5 C54 92.29(12) . . ?
C53 Fe5 C55 97.96(11) . . ?
C54 Fe5 C55 100.38(12) . . ?
C53 Fe5 S6 91.37(9) . . ?
C54 Fe5 S6 160.70(9) . . ?
C55 Fe5 S6 97.86(9) . . ?
C53 Fe5 S5 154.92(8) . . ?
C54 Fe5 S5 88.33(8) . . ?
C55 Fe5 S5 106.59(8) . . ?
S6 Fe5 S5 80.44(2) . . ?
C53 Fe5 Fe6 99.76(8) . . ?
C54 Fe5 Fe6 104.69(9) . . ?
C55 Fe5 Fe6 148.50(8) . . ?
S6 Fe5 Fe6 56.01(2) . . ?
S5 Fe5 Fe6 56.06(2) . . ?
O53 C53 Fe5 179.1(2) . . ?
O54 C54 Fe5 178.7(3) . . ?
O55 C55 Fe5 175.9(3) . . ?
C5 S5 Fe6 103.58(8) . . ?
C5 S5 Fe5 104.67(8) . . ?
Fe6 S5 Fe5 67.85(2) . . ?
C51 C5 C6 114.3(2) . . ?
C51 C5 S5 107.7(2) . . ?
C6 C5 S5 111.2(2) . . ?
C51 C5 H5 106.8(14) . . ?
C6 C5 H5 111.2(14) . . ?
S5 C5 H5 105.2(15) . . ?
O52 C51 C5 111.4(3) . . ?
O52 C51 H51A 110.3(17) . . ?
C5 C51 H51A 110.5(17) . . ?
O52 C51 H51B 102.0(15) . . ?
C5 C51 H51B 111.8(15) . . ?
H51A C51 H51B 110.5(23) . . ?
C51 O52 H52 114.1(33) . . ?
C5 C6 S6 112.8(2) . . ?
C5 C6 H6A 111.8(16) . . ?
S6 C6 H6A 105.3(16) . . ?
C5 C6 H6B 111.4(19) . . ?
S6 C6 H6B 105.9(19) . . ?
H6A C6 H6B 109.3(24) . . ?
C6 S6 Fe6 104.52(9) . . ?
C6 S6 Fe5 102.59(9) . . ?
Fe6 S6 Fe5 67.89(2) . . ?
C63 Fe6 C64 90.18(12) . . ?
C63 Fe6 C65 98.83(11) . . ?
C64 Fe6 C65 98.85(12) . . ?
C63 Fe6 S6 156.19(8) . . ?
C64 Fe6 S6 89.78(8) . . ?
C65 Fe6 S6 104.70(8) . . ?
C63 Fe6 S5 91.58(9) . . ?
C64 Fe6 S5 159.54(9) . . ?
C65 Fe6 S5 101.01(9) . . ?
S6 Fe6 S5 80.50(2) . . ?
C63 Fe6 Fe5 100.91(9) . . ?
C64 Fe6 Fe5 103.59(8) . . ?
C65 Fe6 Fe5 149.88(9) . . ?
S6 Fe6 Fe5 56.09(2) . . ?
S5 Fe6 Fe5 56.09(2) . . ?
O63 C63 Fe6 178.5(2) . . ?
O64 C64 Fe6 178.3(2) . . ?
O65 C65 Fe6 178.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C14 1.782(3) . ?
Fe1 C13 1.790(3) . ?
Fe1 C15 1.798(3) . ?
Fe1 S2 2.2354(7) . ?
Fe1 S1 2.2421(7) . ?
Fe1 Fe2 2.5038(6) . ?
C13 O13 1.130(3) . ?
C14 O14 1.132(3) . ?
C15 O15A 1.09(2) . ?
C15 O15C 1.20(5) . ?
C15 O15B 1.23(2) . ?
O15A O15B 0.51(2) . ?
O15C O15B 0.98(5) . ?
S1 C1 1.835(2) . ?
S1 Fe2 2.2366(7) . ?
C1 C11 1.516(3) . ?
C1 C2 1.521(3) . ?
C1 H1 0.99(2) . ?
C11 O12 1.418(3) . ?
C11 H11A 0.98(3) . ?
C11 H11B 1.04(3) . ?
O12 H12 0.69(3) . ?
C2 S2 1.830(3) . ?
C2 H2A 1.06(3) . ?
C2 H2B 0.92(3) . ?
S2 Fe2 2.2398(8) . ?
Fe2 C23 1.787(3) . ?
Fe2 C24 1.788(3) . ?
Fe2 C25 1.795(3) . ?
C23 O23 1.133(3) . ?
C24 O24 1.133(3) . ?
C25 O25 1.133(4) . ?
Fe3 C34 1.779(3) . ?
Fe3 C33 1.782(3) . ?
Fe3 C35 1.783(3) . ?
Fe3 S3 2.2361(7) . ?
Fe3 S4 2.2442(7) . ?
Fe3 Fe4 2.4923(5) . ?
C33 O33 1.131(3) . ?
C34 O34 1.135(3) . ?
C35 O35C 1.11(2) . ?
C35 O35A 1.22(2) . ?
C35 O35B 1.23(3) . ?
O35A O35B 0.64(8) . ?
O35A O35C 0.81(5) . ?
S3 C3 1.844(2) . ?
S3 Fe4 2.2361(6) . ?
C3 C31 1.495(4) . ?
C3 C4 1.514(4) . ?
C3 H3 1.02(3) . ?
C31 O32 1.421(3) . ?
C31 H31A 1.02(3) . ?
C31 H31B 1.03(3) . ?
O32 H32 0.75(3) . ?
C4 S4 1.827(3) . ?
C4 H4A 1.00(3) . ?
C4 H4B 0.91(3) . ?
S4 Fe4 2.2355(7) . ?
Fe4 C43 1.784(3) . ?
Fe4 C45 1.790(3) . ?
Fe4 C44 1.799(3) . ?
C43 O43 1.131(3) . ?
C44 O44 1.136(3) . ?
C45 O45 1.138(3) . ?
Fe5 C53 1.787(2) . ?
Fe5 C54 1.796(3) . ?
Fe5 C55 1.796(3) . ?
Fe5 S6 2.2402(7) . ?
Fe5 S5 2.2408(7) . ?
Fe5 Fe6 2.5008(5) . ?
C53 O53 1.131(3) . ?
C54 O54 1.136(3) . ?
C55 O55 1.134(3) . ?
S5 C5 1.831(2) . ?
S5 Fe6 2.2401(7) . ?
C5 C51 1.509(4) . ?
C5 C6 1.519(3) . ?
C5 H5 0.97(2) . ?
C51 O52 1.420(3) . ?
C51 H51A 0.98(3) . ?
C51 H51B 1.03(3) . ?
O52 H52 0.72(4) . ?
C6 S6 1.827(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.88(3) . ?
S6 Fe6 2.2380(6) . ?
Fe6 C63 1.784(3) . ?
Fe6 C64 1.791(3) . ?
Fe6 C65 1.806(3) . ?
C63 O63 1.131(3) . ?
C64 O64 1.129(3) . ?
C65 O65 1.128(3) . ?
