#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315082.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_4315082
loop_
_publ_author_name
'Kévin Charreteur'
'Mohamed Kdider'
'Jean-François Capon'
'Frédéric Gloaguen'
'François Y. Pétillon'
'Philippe Schollhammer'
'Jean Talarmin'
_publ_contact_author_address
;Laboratoire de chimie,
electrochimie moleculaire et chimie analytique (UMR 6521)
Universite de Bretagne occidentale
6, avenue Victor Le Gorgeu
CS 93837
F-29238 BREST cedex 3
FRANCE 
;
_publ_contact_author_email       philippe.schollhammer@univ-brest.fr
_publ_contact_author_name        'Schollhammer, Philippe ; Gloaguen, Frederic'
_publ_section_title
;
 Effect of Electron-Withdrawing Dithiolate Bridge on the Electron-Transfer
 Steps in Diiron Molecules Related to [2Fe]H Subsite of the
 [FeFe]-Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2496
_journal_page_last               2501
_journal_paper_doi               10.1021/ic902401k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C12 H6 Fe2 O10 S2'
_chemical_formula_sum            'C12 H6 Fe2 O10 S2'
_chemical_formula_weight         485.99
_chemical_name_systematic
;
 ?
;
_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'
_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      2.3
_audit_creation_date             2009-03-16T10:27:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.673(7)
_cell_angle_beta                 95.128(7)
_cell_angle_gamma                100.072(6)
_cell_formula_units_Z            8
_cell_length_a                   8.0399(6)
_cell_length_b                   19.2280(14)
_cell_length_c                   24.781(2)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.62
_cell_volume                     3573.5(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
4 stepped omega-scans over 115 deg. with kappa -79 deg. (chi -58.3 deg.),
        phi 0, 90, 180, 270 deg.
        step 1 deg., exposure time 130 s
        detector distance 50 mm
        detector angle 30 deg.
;
_diffrn_orient_matrix_UB_11      -0.0012357705
_diffrn_orient_matrix_UB_12      -0.011092844
_diffrn_orient_matrix_UB_13      0.0249265895
_diffrn_orient_matrix_UB_21      -0.0454066588
_diffrn_orient_matrix_UB_22      -0.0360115609
_diffrn_orient_matrix_UB_23      -0.0165838517
_diffrn_orient_matrix_UB_31      0.0783904733
_diffrn_orient_matrix_UB_32      -0.0114670215
_diffrn_orient_matrix_UB_33      -0.0040468888
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.2882
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25670
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         13078
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4955
_reflns_number_total             13078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902401k_si_002_1.cif
_cod_data_source_block           mk1-a0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4315082
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7917(12) 0.0637(6) 0.1548(4) 0.036(2) Uani 1 1 d U . .
C2 C 0.7546(13) 0.0599(5) 0.0505(4) 0.036(3) Uani 1 1 d U . .
C3 C 0.5069(13) 0.1011(5) 0.1145(4) 0.036(2) Uani 1 1 d U . .
C4 C 1.1522(12) 0.1989(6) 0.1798(4) 0.036(3) Uani 1 1 d U . .
C5 C 1.0887(11) 0.1781(5) 0.0708(4) 0.029(2) Uani 1 1 d U . .
C6 C 1.1027(11) 0.3172(6) 0.1456(4) 0.025(2) Uani 1 1 d U . .
C7 C 0.6840(10) 0.2838(4) 0.1799(4) 0.022(2) Uani 1 1 d U . .
C8 C 0.6591(11) 0.2830(5) 0.1267(4) 0.025(2) Uani 1 1 d U . .
C9 C 0.6041(12) 0.3294(6) 0.2270(4) 0.035(3) Uani 1 1 d U . .
C10 C 0.5604(12) 0.3299(6) 0.1027(4) 0.025(2) Uani 1 1 d U . .
C11 C 0.6448(12) 0.3925(6) 0.3261(4) 0.055(3) Uani 1 1 d U . .
H11A H 0.7341 0.4084 0.3594 0.082 Uiso 1 1 calc R . .
H11B H 0.5442 0.3617 0.3336 0.082 Uiso 1 1 calc R . .
H11C H 0.6133 0.4363 0.3187 0.082 Uiso 1 1 calc R . .
C12 C 0.3578(11) 0.3265(5) 0.0281(4) 0.044(3) Uani 1 1 d U . .
H12A H 0.2899 0.2912 -0.0069 0.066 Uiso 1 1 calc R . .
H12B H 0.4379 0.3643 0.0186 0.066 Uiso 1 1 calc R . .
H12C H 0.2817 0.3505 0.0527 0.066 Uiso 1 1 calc R . .
O1 O 0.8244(9) 0.0264(4) 0.1794(3) 0.060(2) Uani 1 1 d U . .
O2 O 0.7668(9) 0.0193(4) 0.0090(3) 0.059(2) Uani 1 1 d U . .
O3 O 0.3626(8) 0.0845(4) 0.1137(3) 0.053(2) Uani 1 1 d U . .
O4 O 1.2472(9) 0.1849(4) 0.2093(3) 0.057(2) Uani 1 1 d U . .
O5 O 1.1445(8) 0.1509(4) 0.0313(3) 0.046(2) Uani 1 1 d U . .
O6 O 1.1661(8) 0.3785(4) 0.1529(3) 0.0428(19) Uani 1 1 d U . .
O11 O 0.7080(8) 0.3498(4) 0.2769(3) 0.0410(18) Uani 1 1 d U . .
O12 O 0.4516(8) 0.2876(3) 0.0576(3) 0.0428(19) Uani 1 1 d U . .
O13 O 0.4714(9) 0.3454(4) 0.2212(3) 0.066(2) Uani 1 1 d U . .
O14 O 0.5883(8) 0.3943(4) 0.1205(3) 0.059(2) Uani 1 1 d U . .
S1 S 0.8148(3) 0.22418(13) 0.19758(10) 0.0260(6) Uani 1 1 d U . .
S2 S 0.7578(3) 0.21931(13) 0.07773(9) 0.0274(6) Uani 1 1 d U . .
Fe1 Fe 0.73558(17) 0.12515(7) 0.11721(5) 0.0287(4) Uani 1 1 d U . .
Fe2 Fe 1.00029(16) 0.22189(8) 0.13340(5) 0.0285(4) Uani 1 1 d U . .
C21 C 0.1823(12) 0.0624(6) 0.2866(5) 0.040(3) Uani 1 1 d U . .
C22 C 0.3543(13) 0.0670(6) 0.3779(4) 0.047(3) Uani 1 1 d U . .
C23 C 0.4577(13) 0.1749(6) 0.3312(4) 0.043(3) Uani 1 1 d U . .
C24 C -0.1546(13) 0.0796(6) 0.3424(5) 0.044(3) Uani 1 1 d U . .
C25 C 0.0042(14) 0.0775(6) 0.4343(5) 0.060(3) Uani 1 1 d U . .
C26 C -0.1231(15) 0.1983(7) 0.4368(5) 0.067(3) Uani 1 1 d U . .
C27 C 0.1960(11) 0.2923(5) 0.3825(4) 0.027(2) Uani 1 1 d U . .
C28 C 0.2861(11) 0.2928(5) 0.4290(4) 0.024(2) Uani 1 1 d U . .
C29 C 0.1874(11) 0.3621(5) 0.3686(4) 0.026(2) Uani 1 1 d U . .
C30 C 0.4006(12) 0.3603(5) 0.4730(4) 0.028(2) Uani 1 1 d U . .
C31 C 0.1361(12) 0.4153(5) 0.2965(4) 0.050(3) Uani 1 1 d U . .
H31A H 0.0728 0.4001 0.2579 0.075 Uiso 1 1 calc R . .
H31B H 0.2517 0.4424 0.297 0.075 Uiso 1 1 calc R . .
H31C H 0.0771 0.4475 0.3228 0.075 Uiso 1 1 calc R . .
C32 C 0.4348(11) 0.4446(5) 0.5650(4) 0.041(3) Uani 1 1 d U . .
H32A H 0.3814 0.4533 0.5997 0.062 Uiso 1 1 calc R . .
H32B H 0.4404 0.4878 0.5512 0.062 Uiso 1 1 calc R . .
H32C H 0.5506 0.4371 0.5734 0.062 Uiso 1 1 calc R . .
O21 O 0.1194(10) 0.0176(4) 0.2448(3) 0.074(3) Uani 1 1 d U . .
O22 O 0.4109(10) 0.0261(4) 0.3965(3) 0.075(3) Uani 1 1 d U . .
O23 O 0.5781(9) 0.2015(4) 0.3172(4) 0.074(3) Uani 1 1 d U . .
O24 O -0.2556(10) 0.0411(4) 0.3070(3) 0.078(3) Uani 1 1 d U . .
O25 O -0.0046(11) 0.0313(5) 0.4550(4) 0.103(3) Uani 1 1 d U . .
O26 O -0.2117(10) 0.2331(5) 0.4597(4) 0.101(3) Uani 1 1 d U . .
O31 O 0.1459(8) 0.3502(3) 0.3138(3) 0.0408(18) Uani 1 1 d U . .
O32 O 0.3342(7) 0.3790(3) 0.5216(2) 0.0301(16) Uani 1 1 d U . .
O33 O 0.2163(9) 0.4225(3) 0.4036(3) 0.049(2) Uani 1 1 d U . .
O34 O 0.5327(8) 0.3899(3) 0.4637(3) 0.0416(19) Uani 1 1 d U . .
S21 S 0.0881(3) 0.20431(13) 0.33493(10) 0.0297(6) Uani 1 1 d U . .
S22 S 0.2758(3) 0.20521(13) 0.44292(10) 0.0340(7) Uani 1 1 d U . .
Fe21 Fe 0.26913(18) 0.13178(7) 0.35221(6) 0.0329(4) Uani 1 1 d U . .
Fe22 Fe 0.00834(17) 0.14338(8) 0.39716(6) 0.0343(4) Uani 1 1 d U . .
C41 C 0.4720(12) 0.8675(5) 0.3285(4) 0.037(3) Uani 1 1 d U . .
C42 C 0.5528(15) 0.8703(6) 0.4301(5) 0.056(3) Uani 1 1 d U . .
C43 C 0.2155(14) 0.8482(5) 0.3912(4) 0.042(3) Uani 1 1 d U . .
C44 C 0.6533(11) 0.7385(5) 0.2845(4) 0.033(2) Uani 1 1 d U . .
C45 C 0.7406(12) 0.7287(5) 0.3840(4) 0.037(3) Uani 1 1 d U . .
C46 C 0.5280(12) 0.6101(6) 0.3074(4) 0.034(2) Uani 1 1 d U . .
C47 C 0.1508(11) 0.6566(5) 0.3174(4) 0.025(2) Uani 1 1 d U . .
C48 C 0.1922(10) 0.6567(5) 0.3700(4) 0.025(2) Uani 1 1 d U . .
C49 C -0.0036(12) 0.6091(5) 0.2768(4) 0.026(2) Uani 1 1 d U . .
C50 C 0.0842(12) 0.6094(5) 0.3973(4) 0.026(2) Uani 1 1 d U . .
C51 C -0.1215(11) 0.4935(5) 0.2080(4) 0.043(3) Uani 1 1 d U . .
H51A H -0.0857 0.448 0.1879 0.064 Uiso 1 1 calc R . .
H51B H -0.1585 0.5177 0.1806 0.064 Uiso 1 1 calc R . .
H51C H -0.2164 0.4811 0.2282 0.064 Uiso 1 1 calc R . .
C52 C 0.0689(11) 0.5730(5) 0.4801(4) 0.046(3) Uani 1 1 d U . .
H52A H 0.1461 0.5733 0.5131 0.07 Uiso 1 1 calc R . .
H52B H 0.0288 0.522 0.4549 0.07 Uiso 1 1 calc R . .
H52C H -0.0292 0.5935 0.4931 0.07 Uiso 1 1 calc R . .
O41 O 0.5146(9) 0.9009(4) 0.2990(3) 0.058(2) Uani 1 1 d U . .
O42 O 0.6492(11) 0.9087(4) 0.4686(3) 0.084(3) Uani 1 1 d U . .
O43 O 0.1020(10) 0.8727(4) 0.4052(4) 0.081(3) Uani 1 1 d U . .
O44 O 0.7204(8) 0.7595(4) 0.2512(3) 0.058(2) Uani 1 1 d U . .
O45 O 0.8640(8) 0.7409(4) 0.4151(3) 0.060(2) Uani 1 1 d U . .
O46 O 0.5144(8) 0.5468(4) 0.2888(3) 0.0433(19) Uani 1 1 d U . .
O51 O 0.0223(7) 0.5441(3) 0.2492(3) 0.0335(17) Uani 1 1 d U . .
O52 O 0.1578(7) 0.6174(3) 0.4499(3) 0.0379(17) Uani 1 1 d U . .
O53 O -0.1332(8) 0.6319(3) 0.2699(3) 0.0408(19) Uani 1 1 d U . .
O54 O -0.0501(8) 0.5675(4) 0.3742(3) 0.0438(19) Uani 1 1 d U . .
S41 S 0.2913(3) 0.71598(13) 0.29052(10) 0.0287(6) Uani 1 1 d U . .
S42 S 0.3904(3) 0.71673(13) 0.40836(10) 0.0280(6) Uani 1 1 d U . .
Fe41 Fe 0.40188(17) 0.81217(7) 0.37132(6) 0.0316(4) Uani 1 1 d U . .
Fe42 Fe 0.54470(16) 0.70806(7) 0.33515(6) 0.0310(4) Uani 1 1 d U . .
C61 C -0.1322(12) 0.8218(5) 0.1410(4) 0.030(2) Uani 1 1 d U . .
C62 C 0.0844(11) 0.8419(5) 0.2264(4) 0.029(2) Uani 1 1 d U . .
C63 C -0.0298(11) 0.6979(5) 0.1533(4) 0.026(2) Uani 1 1 d U . .
C64 C 0.1341(11) 0.9229(5) 0.0975(4) 0.027(2) Uani 1 1 d U . .
C65 C 0.3842(12) 0.9409(5) 0.1743(4) 0.032(2) Uani 1 1 d U . .
C66 C 0.4281(11) 0.8772(5) 0.0687(4) 0.026(2) Uani 1 1 d U . .
C67 C 0.2103(11) 0.6924(5) 0.0531(4) 0.025(2) Uani 1 1 d U . .
C68 C 0.3199(10) 0.7005(5) 0.0979(4) 0.022(2) Uani 1 1 d U . .
C69 C 0.1602(13) 0.6269(6) 0.0005(4) 0.036(3) Uani 1 1 d U . .
C70 C 0.4251(13) 0.6472(5) 0.1079(4) 0.030(2) Uani 1 1 d U . .
C71 C 0.1997(12) 0.5053(5) -0.0420(4) 0.049(3) Uani 1 1 d U . .
H71A H 0.2786 0.4733 -0.0373 0.073 Uiso 1 1 calc R . .
H71B H 0.2103 0.5173 -0.0775 0.073 Uiso 1 1 calc R . .
H71C H 0.0823 0.4795 -0.0432 0.073 Uiso 1 1 calc R . .
C72 C 0.4337(13) 0.5494(6) 0.1464(5) 0.069(4) Uani 1 1 d U . .
H72A H 0.3724 0.5256 0.171 0.103 Uiso 1 1 calc R . .
H72B H 0.5502 0.5737 0.1656 0.103 Uiso 1 1 calc R . .
H72C H 0.4382 0.5118 0.1105 0.103 Uiso 1 1 calc R . .
O61 O -0.2586(8) 0.8408(4) 0.1330(3) 0.053(2) Uani 1 1 d U . .
O62 O 0.0987(8) 0.8737(4) 0.2726(3) 0.055(2) Uani 1 1 d U . .
O63 O -0.0826(8) 0.6379(4) 0.1518(3) 0.045(2) Uani 1 1 d U . .
O64 O 0.0401(8) 0.9587(4) 0.0893(3) 0.0431(19) Uani 1 1 d U . .
O65 O 0.4536(8) 0.9907(4) 0.2117(3) 0.051(2) Uani 1 1 d U . .
O66 O 0.5334(8) 0.8872(4) 0.0410(3) 0.053(2) Uani 1 1 d U . .
O71 O 0.2406(8) 0.5728(4) 0.0053(3) 0.0439(19) Uani 1 1 d U . .
O72 O 0.3443(8) 0.6052(4) 0.1345(3) 0.0417(18) Uani 1 1 d U . .
O73 O 0.0564(9) 0.6220(4) -0.0388(3) 0.069(2) Uani 1 1 d U . .
O74 O 0.5659(8) 0.6465(3) 0.0949(3) 0.0439(19) Uani 1 1 d U . .
S61 S 0.0872(3) 0.76325(13) 0.05724(10) 0.0264(6) Uani 1 1 d U . .
S62 S 0.3387(3) 0.78281(12) 0.15670(9) 0.0233(6) Uani 1 1 d U . .
Fe61 Fe 0.05829(16) 0.78988(7) 0.15160(5) 0.0252(4) Uani 1 1 d U . .
Fe62 Fe 0.27250(16) 0.86620(7) 0.11440(5) 0.0250(3) Uani 1 1 d U . .
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'
O O 0.0106 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.035
0 0 1 0.03
1 -2 -1 0.025
-1 0 2 0.025
0 -1 0 0.02
0 1 0 0.02
0 1 -1 0.025
0 -1 1 0.015
-1 0 0 0.04
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
O1 C1 Fe1 178.1(10) . . ?
O2 C2 Fe1 179.8(11) . . ?
O3 C3 Fe1 178.0(9) . . ?
O4 C4 Fe2 179.4(10) . . ?
O5 C5 Fe2 179.7(10) . . ?
O6 C6 Fe2 178.9(9) . . ?
C8 C7 C9 124.2(8) . . ?
C8 C7 S1 118.0(7) . . ?
C9 C7 S1 117.8(7) . . ?
C7 C8 C10 127.2(8) . . ?
C7 C8 S2 115.6(7) . . ?
C10 C8 S2 117.2(7) . . ?
O13 C9 O11 124.2(10) . . ?
O13 C9 C7 125.3(10) . . ?
O11 C9 C7 110.4(8) . . ?
O14 C10 O12 127.0(9) . . ?
O14 C10 C8 122.9(9) . . ?
O12 C10 C8 109.9(8) . . ?
O11 C11 H11A 109.5 . . ?
O11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C12 H12A 109.5 . . ?
O12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 O11 C11 116.2(7) . . ?
C10 O12 C12 115.3(7) . . ?
C7 S1 Fe2 101.3(3) . . ?
C7 S1 Fe1 99.3(3) . . ?
Fe2 S1 Fe1 66.33(8) . . ?
C8 S2 Fe2 101.8(3) . . ?
C8 S2 Fe1 100.1(3) . . ?
Fe2 S2 Fe1 66.25(8) . . ?
C1 Fe1 C2 90.5(4) . . ?
C1 Fe1 C3 97.7(4) . . ?
C2 Fe1 C3 98.8(4) . . ?
C1 Fe1 S1 91.3(3) . . ?
C2 Fe1 S1 158.2(3) . . ?
C3 Fe1 S1 102.5(3) . . ?
C1 Fe1 S2 161.1(3) . . ?
C2 Fe1 S2 91.3(3) . . ?
C3 Fe1 S2 100.6(3) . . ?
S1 Fe1 S2 80.29(9) . . ?
C1 Fe1 Fe2 104.6(3) . . ?
C2 Fe1 Fe2 101.8(3) . . ?
C3 Fe1 Fe2 149.3(3) . . ?
S1 Fe1 Fe2 56.79(7) . . ?
S2 Fe1 Fe2 56.67(7) . . ?
C6 Fe2 C4 98.3(4) . . ?
C6 Fe2 C5 99.6(4) . . ?
C4 Fe2 C5 92.3(4) . . ?
C6 Fe2 S2 98.4(3) . . ?
C4 Fe2 S2 162.4(3) . . ?
C5 Fe2 S2 90.3(3) . . ?
C6 Fe2 S1 105.8(3) . . ?
C4 Fe2 S1 89.6(3) . . ?
C5 Fe2 S1 153.9(3) . . ?
S2 Fe2 S1 80.56(9) . . ?
C6 Fe2 Fe1 150.0(3) . . ?
C4 Fe2 Fe1 105.3(3) . . ?
C5 Fe2 Fe1 97.7(3) . . ?
S2 Fe2 Fe1 57.08(7) . . ?
S1 Fe2 Fe1 56.87(7) . . ?
O21 C21 Fe21 177.1(10) . . ?
O22 C22 Fe21 177.6(10) . . ?
O23 C23 Fe21 179.0(11) . . ?
O24 C24 Fe22 177.7(10) . . ?
O25 C25 Fe22 175.3(11) . . ?
O26 C26 Fe22 176.7(12) . . ?
C28 C27 C29 121.7(8) . . ?
C28 C27 S21 117.2(7) . . ?
C29 C27 S21 121.1(7) . . ?
C27 C28 C30 126.3(8) . . ?
C27 C28 S22 117.3(7) . . ?
C30 C28 S22 116.4(6) . . ?
O33 C29 O31 124.0(9) . . ?
O33 C29 C27 123.7(9) . . ?
O31 C29 C27 112.2(8) . . ?
O34 C30 O32 126.7(9) . . ?
O34 C30 C28 121.9(9) . . ?
O32 C30 C28 111.4(8) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O32 C32 H32A 109.5 . . ?
O32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O32 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 O31 C31 115.9(8) . . ?
C30 O32 C32 114.3(7) . . ?
C27 S21 Fe22 100.9(3) . . ?
C27 S21 Fe21 100.4(3) . . ?
Fe22 S21 Fe21 66.08(8) . . ?
C28 S22 Fe21 98.5(3) . . ?
C28 S22 Fe22 100.7(3) . . ?
Fe21 S22 Fe22 65.73(8) . . ?
C22 Fe21 C21 90.7(5) . . ?
C22 Fe21 C23 98.9(5) . . ?
C21 Fe21 C23 98.8(5) . . ?
C22 Fe21 S22 90.7(3) . . ?
C21 Fe21 S22 157.5(3) . . ?
C23 Fe21 S22 103.1(3) . . ?
C22 Fe21 S21 160.9(4) . . ?
C21 Fe21 S21 91.0(3) . . ?
C23 Fe21 S21 99.7(3) . . ?
S22 Fe21 S21 80.64(10) . . ?
C22 Fe21 Fe22 104.4(3) . . ?
C21 Fe21 Fe22 100.7(3) . . ?
C23 Fe21 Fe22 149.3(3) . . ?
S22 Fe21 Fe22 57.30(8) . . ?
S21 Fe21 Fe22 56.64(8) . . ?
C25 Fe22 C26 98.4(6) . . ?
C25 Fe22 C24 90.3(5) . . ?
C26 Fe22 C24 98.7(5) . . ?
C25 Fe22 S21 158.2(4) . . ?
C26 Fe22 S21 103.2(4) . . ?
C24 Fe22 S21 89.6(3) . . ?
C25 Fe22 S22 91.8(4) . . ?
C26 Fe22 S22 101.9(4) . . ?
C24 Fe22 S22 158.8(3) . . ?
S21 Fe22 S22 80.81(9) . . ?
C25 Fe22 Fe21 101.5(4) . . ?
C26 Fe22 Fe21 151.1(4) . . ?
C24 Fe22 Fe21 101.9(3) . . ?
S21 Fe22 Fe21 57.28(7) . . ?
S22 Fe22 Fe21 56.97(8) . . ?
O41 C41 Fe41 177.2(9) . . ?
O42 C42 Fe41 179.0(12) . . ?
O43 C43 Fe41 177.6(11) . . ?
O44 C44 Fe42 177.9(8) . . ?
O45 C45 Fe42 179.1(10) . . ?
O46 C46 Fe42 178.6(9) . . ?
C48 C47 C49 126.0(8) . . ?
C48 C47 S41 118.0(7) . . ?
C49 C47 S41 116.0(6) . . ?
C47 C48 C50 122.8(8) . . ?
C47 C48 S42 116.6(7) . . ?
C50 C48 S42 120.6(7) . . ?
O53 C49 O51 125.8(9) . . ?
O53 C49 C47 121.9(9) . . ?
O51 C49 C47 112.2(8) . . ?
O54 C50 O52 124.3(8) . . ?
O54 C50 C48 124.4(9) . . ?
O52 C50 C48 111.2(8) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O52 C52 H52A 109.5 . . ?
O52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O52 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 O51 C51 116.3(7) . . ?
C50 O52 C52 116.7(7) . . ?
C47 S41 Fe42 99.0(3) . . ?
C47 S41 Fe41 101.3(3) . . ?
Fe42 S41 Fe41 65.50(8) . . ?
C48 S42 Fe41 101.1(3) . . ?
C48 S42 Fe42 99.2(3) . . ?
Fe41 S42 Fe42 65.85(8) . . ?
C42 Fe41 C41 91.3(5) . . ?
C42 Fe41 C43 98.8(5) . . ?
C41 Fe41 C43 99.5(4) . . ?
C42 Fe41 S42 90.5(4) . . ?
C41 Fe41 S42 156.5(3) . . ?
C43 Fe41 S42 103.3(3) . . ?
C42 Fe41 S41 158.5(4) . . ?
C41 Fe41 S41 89.1(3) . . ?
C43 Fe41 S41 102.4(3) . . ?
S42 Fe41 S41 80.96(9) . . ?
C42 Fe41 Fe42 101.6(4) . . ?
C41 Fe41 Fe42 99.6(3) . . ?
C43 Fe41 Fe42 151.6(3) . . ?
S42 Fe41 Fe42 57.15(7) . . ?
S41 Fe41 Fe42 57.24(7) . . ?
C44 Fe42 C46 100.6(4) . . ?
C44 Fe42 C45 92.0(4) . . ?
C46 Fe42 C45 97.4(4) . . ?
C44 Fe42 S42 156.8(3) . . ?
C46 Fe42 S42 102.0(3) . . ?
C45 Fe42 S42 90.5(3) . . ?
C44 Fe42 S41 90.2(3) . . ?
C46 Fe42 S41 98.9(3) . . ?
C45 Fe42 S41 162.8(3) . . ?
S42 Fe42 S41 80.89(9) . . ?
C44 Fe42 Fe41 100.2(3) . . ?
C46 Fe42 Fe41 148.2(3) . . ?
C45 Fe42 Fe41 105.6(3) . . ?
S42 Fe42 Fe41 57.00(7) . . ?
S41 Fe42 Fe41 57.26(7) . . ?
O61 C61 Fe61 178.2(9) . . ?
O62 C62 Fe61 179.2(10) . . ?
O63 C63 Fe61 176.5(9) . . ?
O64 C64 Fe62 176.0(8) . . ?
O65 C65 Fe62 177.3(9) . . ?
O66 C66 Fe62 176.8(9) . . ?
C68 C67 C69 127.6(9) . . ?
C68 C67 S61 117.1(7) . . ?
C69 C67 S61 115.0(7) . . ?
C67 C68 C70 128.0(8) . . ?
C67 C68 S62 116.7(7) . . ?
C70 C68 S62 115.2(7) . . ?
O73 C69 O71 125.0(10) . . ?
O73 C69 C67 124.6(10) . . ?
O71 C69 C67 110.3(9) . . ?
O74 C70 O72 126.6(9) . . ?
O74 C70 C68 123.6(9) . . ?
O72 C70 C68 109.7(8) . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O72 C72 H72A 109.5 . . ?
O72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O72 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 O71 C71 116.0(8) . . ?
C70 O72 C72 115.1(8) . . ?
C67 S61 Fe62 102.1(3) . . ?
C67 S61 Fe61 98.3(3) . . ?
Fe62 S61 Fe61 65.98(8) . . ?
C68 S62 Fe62 103.2(3) . . ?
C68 S62 Fe61 98.6(3) . . ?
Fe62 S62 Fe61 66.21(7) . . ?
C61 Fe61 C63 100.1(4) . . ?
C61 Fe61 C62 89.0(4) . . ?
C63 Fe61 C62 100.7(4) . . ?
C61 Fe61 S62 160.8(3) . . ?
C63 Fe61 S62 98.5(3) . . ?
C62 Fe61 S62 92.2(3) . . ?
C61 Fe61 S61 92.3(3) . . ?
C63 Fe61 S61 99.5(3) . . ?
C62 Fe61 S61 159.2(3) . . ?
S62 Fe61 S61 80.04(9) . . ?
C61 Fe61 Fe62 104.5(3) . . ?
C63 Fe61 Fe62 145.8(3) . . ?
C62 Fe61 Fe62 103.1(3) . . ?
S62 Fe61 Fe62 56.61(7) . . ?
S61 Fe61 Fe62 56.55(7) . . ?
C65 Fe62 C66 95.4(4) . . ?
C65 Fe62 C64 91.0(4) . . ?
C66 Fe62 C64 100.3(4) . . ?
C65 Fe62 S62 90.8(3) . . ?
C66 Fe62 S62 106.9(3) . . ?
C64 Fe62 S62 152.4(3) . . ?
C65 Fe62 S61 163.6(3) . . ?
C66 Fe62 S61 100.5(3) . . ?
C64 Fe62 S61 90.0(3) . . ?
S62 Fe62 S61 80.86(9) . . ?
C65 Fe62 Fe61 106.1(3) . . ?
C66 Fe62 Fe61 152.7(3) . . ?
C64 Fe62 Fe61 96.0(3) . . ?
S62 Fe62 Fe61 57.18(7) . . ?
S61 Fe62 Fe61 57.47(7) . . ?
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
C1 O1 1.114(10) . ?
C1 Fe1 1.793(10) . ?
C2 O2 1.123(10) . ?
C2 Fe1 1.803(10) . ?
C3 O3 1.144(9) . ?
C3 Fe1 1.806(10) . ?
C4 O4 1.130(9) . ?
C4 Fe2 1.799(10) . ?
C5 O5 1.140(9) . ?
C5 Fe2 1.811(10) . ?
C6 O6 1.154(9) . ?
C6 Fe2 1.799(10) . ?
C7 C8 1.311(10) . ?
C7 C9 1.513(12) . ?
C7 S1 1.800(8) . ?
C8 C10 1.508(11) . ?
C8 S2 1.806(9) . ?
C9 O13 1.170(9) . ?
C9 O11 1.342(10) . ?
C10 O14 1.162(10) . ?
C10 O12 1.315(10) . ?
C11 O11 1.450(9) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 O12 1.440(9) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
S1 Fe2 2.272(3) . ?
S1 Fe1 2.274(3) . ?
S2 Fe2 2.270(3) . ?
S2 Fe1 2.281(3) . ?
Fe1 Fe2 2.4870(19) . ?
C21 O21 1.145(10) . ?
C21 Fe21 1.771(10) . ?
C22 O22 1.154(10) . ?
C22 Fe21 1.761(11) . ?
C23 O23 1.143(10) . ?
C23 Fe21 1.791(11) . ?
C24 O24 1.126(10) . ?
C24 Fe22 1.796(11) . ?
C25 O25 1.143(11) . ?
C25 Fe22 1.763(11) . ?
C26 O26 1.139(11) . ?
C26 Fe22 1.782(12) . ?
C27 C28 1.302(11) . ?
C27 C29 1.490(11) . ?
C27 S21 1.779(9) . ?
C28 C30 1.521(11) . ?
C28 S22 1.803(9) . ?
C29 O33 1.202(9) . ?
C29 O31 1.312(10) . ?
C30 O34 1.189(9) . ?
C30 O32 1.340(10) . ?
C31 O31 1.447(9) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 O32 1.454(8) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
S21 Fe22 2.261(3) . ?
S21 Fe21 2.278(3) . ?
S22 Fe21 2.276(3) . ?
S22 Fe22 2.284(3) . ?
Fe21 Fe22 2.4749(19) . ?
C41 O41 1.143(10) . ?
C41 Fe41 1.766(10) . ?
C42 O42 1.149(11) . ?
C42 Fe41 1.765(11) . ?
C43 O43 1.135(10) . ?
C43 Fe41 1.807(10) . ?
C44 O44 1.151(9) . ?
C44 Fe42 1.766(10) . ?
C45 O45 1.145(10) . ?
C45 Fe42 1.807(10) . ?
C46 O46 1.152(10) . ?
C46 Fe42 1.786(10) . ?
C47 C48 1.316(10) . ?
C47 C49 1.496(11) . ?
C47 S41 1.773(8) . ?
C48 C50 1.489(11) . ?
C48 S42 1.797(8) . ?
C49 O53 1.216(9) . ?
C49 O51 1.304(10) . ?
C50 O54 1.209(10) . ?
C50 O52 1.338(10) . ?
C51 O51 1.465(9) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 O52 1.432(9) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
S41 Fe42 2.280(3) . ?
S41 Fe41 2.281(3) . ?
S42 Fe41 2.268(3) . ?
S42 Fe42 2.272(3) . ?
Fe41 Fe42 2.4673(19) . ?
C61 O61 1.157(9) . ?
C61 Fe61 1.772(9) . ?
C62 O62 1.118(9) . ?
C62 Fe61 1.808(10) . ?
C63 O63 1.147(9) . ?
C63 Fe61 1.799(10) . ?
C64 O64 1.150(9) . ?
C64 Fe62 1.790(9) . ?
C65 O65 1.140(10) . ?
C65 Fe62 1.777(10) . ?
C66 O66 1.161(9) . ?
C66 Fe62 1.786(10) . ?
C67 C68 1.309(10) . ?
C67 C69 1.495(12) . ?
C67 S61 1.805(8) . ?
C68 C70 1.497(11) . ?
C68 S62 1.790(8) . ?
C69 O73 1.195(10) . ?
C69 O71 1.344(10) . ?
C70 O74 1.206(9) . ?
C70 O72 1.307(10) . ?
C71 O71 1.439(9) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 O72 1.472(10) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
S61 Fe62 2.264(3) . ?
S61 Fe61 2.288(3) . ?
S62 Fe62 2.262(3) . ?
S62 Fe61 2.277(2) . ?
Fe61 Fe62 2.4789(18) . ?
