#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326077.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_4326077
loop_
_publ_author_name
'Steven L. Matthews'
'D. Michael Heinekey'
_publ_section_title
;
 An Oxidized Active Site Model for the FeFe Hydrogenase: Reduction with
 Hydrogen Gas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7925
_journal_page_last               7927
_journal_paper_doi               10.1021/ic2009573
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'2(C24 B F20), 2(C15 H6 F5 Fe2 O6 S2), C6 H5 F'
_chemical_formula_sum            'C84 H17 B2 F51 Fe4 O12 S4'
_chemical_formula_weight         2560.24
_chemical_name_common            slm_064
_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      2.4
_audit_creation_date             2010-06-09T11:20:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.901(3)
_cell_angle_beta                 102.990(3)
_cell_angle_gamma                97.502(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0235(4)
_cell_length_b                   13.5721(6)
_cell_length_c                   18.2507(9)
_cell_measurement_reflns_used    169
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2111.89(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49264
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.0428
_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)+(0.0566P)²+1.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                7557
_reflns_number_total             10406
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic2009573_si_001_2.cif
_cod_data_source_block           slm_064_0m
_cod_database_code               4326077
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
C1 C -0.2994(3) 0.7385(2) 0.16440(18) 0.0206(6) Uani 1 1 d .
H1A H -0.3583 0.7046 0.1956 0.025 Uiso 1 1 calc R
H1B H -0.3741 0.7651 0.1276 0.025 Uiso 1 1 calc R
C2 C -0.2354(3) 0.6578(2) 0.11826(17) 0.0202(6) Uani 1 1 d .
H2A H -0.3219 0.6017 0.0904 0.024 Uiso 1 1 calc R
H2B H -0.1957 0.6877 0.0791 0.024 Uiso 1 1 calc R
C3 C -0.1092(3) 0.6131(2) 0.16261(16) 0.0185(6) Uani 1 1 d .
H3A H -0.0747 0.5652 0.1253 0.022 Uiso 1 1 calc R
H3B H -0.1545 0.5729 0.1951 0.022 Uiso 1 1 calc R
C4 C 0.0824(3) 0.9980(2) 0.19880(17) 0.0192(6) Uani 1 1 d .
C5 C -0.0022(3) 0.8313(2) 0.09866(18) 0.0212(6) Uani 1 1 d .
C6 C 0.2672(4) 0.8541(2) 0.19066(17) 0.0216(6) Uani 1 1 d .
C7 C -0.0675(3) 0.8704(2) 0.40062(16) 0.0169(6) Uani 1 1 d .
C8 C -0.1667(3) 0.6926(2) 0.32439(16) 0.0189(6) Uani 1 1 d .
C9 C 0.1283(3) 0.7377(2) 0.39141(17) 0.0198(6) Uani 1 1 d .
C10 C 0.1751(3) 0.91477(18) 0.33267(15) 0.0116(5) Uani 1 1 d .
C11 C 0.3295(4) 0.9011(2) 0.35394(17) 0.0227(6) Uani 1 1 d .
C12 C 0.4487(4) 0.9772(2) 0.39601(19) 0.0265(7) Uani 1 1 d .
C13 C 0.4191(4) 1.0722(2) 0.42091(19) 0.0294(7) Uani 1 1 d .
C14 C 0.2696(4) 1.0904(2) 0.40282(18) 0.0257(7) Uani 1 1 d .
C15 C 0.1531(3) 1.0128(2) 0.35890(17) 0.0221(6) Uani 1 1 d .
C16 C 0.7498(3) 0.2856(2) 0.28739(15) 0.0146(5) Uani 1 1 d .
C17 C 0.7585(3) 0.2102(2) 0.32996(16) 0.0175(6) Uani 1 1 d .
C18 C 0.8583(3) 0.2224(2) 0.40165(16) 0.0188(6) Uani 1 1 d .
C19 C 0.9563(3) 0.3130(2) 0.43499(16) 0.0191(6) Uani 1 1 d .
C20 C 0.9501(3) 0.3922(2) 0.39696(16) 0.0179(6) Uani 1 1 d .
C21 C 0.8481(3) 0.3766(2) 0.32573(15) 0.0151(5) Uani 1 1 d .
C22 C 0.5454(3) 0.1652(2) 0.15638(16) 0.0172(6) Uani 1 1 d .
C23 C 0.3896(4) 0.1339(2) 0.11969(16) 0.0201(6) Uani 1 1 d .
C24 C 0.3284(4) 0.0361(2) 0.07650(17) 0.0266(7) Uani 1 1 d .
C25 C 0.4231(5) -0.0332(2) 0.06631(17) 0.0306(8) Uani 1 1 d .
C26 C 0.5787(4) -0.0046(2) 0.09943(17) 0.0266(7) Uani 1 1 d .
C27 C 0.6353(4) 0.0919(2) 0.14324(17) 0.0223(6) Uani 1 1 d .
C28 C 0.5064(3) 0.3522(2) 0.22731(15) 0.0134(5) Uani 1 1 d .
C29 C 0.4082(3) 0.3177(2) 0.27013(16) 0.0155(5) Uani 1 1 d .
C30 C 0.3045(3) 0.3708(2) 0.29644(16) 0.0182(6) Uani 1 1 d .
C31 C 0.2949(3) 0.4658(2) 0.28122(17) 0.0189(6) Uani 1 1 d .
C32 C 0.3906(3) 0.5051(2) 0.24054(17) 0.0183(6) Uani 1 1 d .
C33 C 0.4927(3) 0.4484(2) 0.21512(15) 0.0145(5) Uani 1 1 d .
C34 C 0.7197(3) 0.32072(19) 0.14014(15) 0.0141(5) Uani 1 1 d .
C35 C 0.6339(3) 0.3368(2) 0.07133(16) 0.0152(5) Uani 1 1 d .
C36 C 0.6962(3) 0.3617(2) 0.01301(16) 0.0182(6) Uani 1 1 d .
C37 C 0.8526(3) 0.3693(2) 0.02106(16) 0.0204(6) Uani 1 1 d .
C38 C 0.9436(3) 0.3528(2) 0.08730(17) 0.0188(6) Uani 1 1 d .
C39 C 0.8767(3) 0.3285(2) 0.14430(15) 0.0160(5) Uani 1 1 d .
C40 C 0.5310(4) 0.5875(3) 0.4749(2) 0.0328(8) Uani 1 1 d .
H40 H 0.5516 0.6483 0.4569 0.039 Uiso 0.5 1 calc PR
C41 C 0.5898(4) 0.5035(3) 0.4477(2) 0.0314(7) Uani 1 1 d .
H41 H 0.6521 0.5068 0.4122 0.038 Uiso 1 1 calc R
C42 C 0.5568(4) 0.4147(3) 0.47264(19) 0.0312(7) Uani 1 1 d .
H42 H 0.5943 0.3558 0.4537 0.037 Uiso 1 1 calc R
O1 O 0.0913(3) 1.08034(16) 0.19688(13) 0.0279(5) Uani 1 1 d .
O2 O -0.0422(3) 0.81886(17) 0.03375(13) 0.0301(5) Uani 1 1 d .
O3 O 0.3856(3) 0.84445(19) 0.18268(14) 0.0344(6) Uani 1 1 d .
O4 O -0.1089(3) 0.91569(16) 0.44795(12) 0.0271(5) Uani 1 1 d .
O5 O -0.2683(2) 0.63603(15) 0.32685(12) 0.0246(5) Uani 1 1 d .
O6 O 0.2123(2) 0.70353(16) 0.43101(12) 0.0247(5) Uani 1 1 d .
B1 B 0.6299(4) 0.2812(2) 0.20314(18) 0.0141(6) Uani 1 1 d .
F1 F 0.3674(2) 0.80949(13) 0.33290(11) 0.0266(4) Uani 1 1 d .
F2 F 0.5927(2) 0.95844(15) 0.41455(12) 0.0371(5) Uani 1 1 d .
F3 F 0.5332(2) 1.14602(15) 0.46309(13) 0.0423(5) Uani 1 1 d .
F4 F 0.2386(2) 1.18143(13) 0.42806(11) 0.0333(5) Uani 1 1 d .
F5 F 0.0112(2) 1.03616(13) 0.34188(11) 0.0271(4) Uani 1 1 d .
F6 F 0.6656(2) 0.11783(12) 0.30270(10) 0.0224(4) Uani 1 1 d .
F7 F 0.8599(2) 0.14547(13) 0.43982(10) 0.0243(4) Uani 1 1 d .
F8 F 1.0569(2) 0.32380(14) 0.50386(9) 0.0254(4) Uani 1 1 d .
F9 F 1.04412(19) 0.48185(13) 0.42800(9) 0.0230(4) Uani 1 1 d .
F10 F 0.84837(18) 0.45721(11) 0.29112(9) 0.0179(3) Uani 1 1 d .
F11 F 0.28762(19) 0.19684(13) 0.12348(10) 0.0227(4) Uani 1 1 d .
F12 F 0.1757(2) 0.01041(15) 0.04321(11) 0.0374(5) Uani 1 1 d .
F13 F 0.3647(3) -0.12723(13) 0.02470(11) 0.0435(6) Uani 1 1 d .
F14 F 0.6748(3) -0.07042(14) 0.08738(11) 0.0391(5) Uani 1 1 d .
F15 F 0.7892(2) 0.11479(13) 0.17266(10) 0.0264(4) Uani 1 1 d .
F16 F 0.41258(19) 0.22470(12) 0.28800(9) 0.0199(4) Uani 1 1 d .
F17 F 0.2148(2) 0.33154(13) 0.33739(10) 0.0244(4) Uani 1 1 d .
F18 F 0.1954(2) 0.51976(14) 0.30647(11) 0.0290(4) Uani 1 1 d .
F19 F 0.3869(2) 0.59916(12) 0.22658(11) 0.0262(4) Uani 1 1 d .
F20 F 0.58287(18) 0.49525(11) 0.17634(9) 0.0179(3) Uani 1 1 d .
F21 F 0.47874(18) 0.32628(12) 0.05763(9) 0.0194(3) Uani 1 1 d .
F22 F 0.6061(2) 0.37591(14) -0.05255(10) 0.0270(4) Uani 1 1 d .
F23 F 0.9152(2) 0.39058(14) -0.03615(10) 0.0285(4) Uani 1 1 d .
F24 F 1.09657(19) 0.36081(14) 0.09581(10) 0.0269(4) Uani 1 1 d .
F25 F 0.97557(18) 0.31177(13) 0.20620(9) 0.0217(4) Uani 1 1 d .
F26 F 0.5556(6) 0.6714(4) 0.4460(3) 0.0561(13) Uani 0.5 1 d P
S1 S -0.16294(8) 0.84790(5) 0.22932(4) 0.01599(14) Uani 1 1 d .
S2 S 0.06112(8) 0.70048(5) 0.22412(4) 0.01635(14) Uani 1 1 d .
Fe1 Fe 0.07164(5) 0.86068(3) 0.20122(2) 0.01539(10) Uani 1 1 d .
Fe2 Fe -0.01054(5) 0.78915(3) 0.32440(2) 0.01515(10) 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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
C2 C1 S1 118.4(2) .
C2 C1 H1A 107.7 .
S1 C1 H1A 107.7 .
C2 C1 H1B 107.7 .
S1 C1 H1B 107.7 .
H1A C1 H1B 107.1 .
C3 C2 C1 116.7(2) .
C3 C2 H2A 108.1 .
C1 C2 H2A 108.1 .
C3 C2 H2B 108.1 .
C1 C2 H2B 108.1 .
H2A C2 H2B 107.3 .
C2 C3 S2 117.69(19) .
C2 C3 H3A 107.9 .
S2 C3 H3A 107.9 .
C2 C3 H3B 107.9 .
S2 C3 H3B 107.9 .
H3A C3 H3B 107.2 .
O1 C4 Fe1 178.7(3) .
O2 C5 Fe1 175.2(3) .
O3 C6 Fe1 176.3(3) .
O4 C7 Fe2 175.9(3) .
O5 C8 Fe2 176.0(3) .
O6 C9 Fe2 178.0(3) .
C15 C10 C11 113.8(2) .
C15 C10 Fe2 117.7(2) .
C11 C10 Fe2 119.29(19) .
C15 C10 Fe1 111.76(19) .
C11 C10 Fe1 111.22(19) .
Fe2 C10 Fe1 76.88(8) .
F1 C11 C12 116.2(3) .
F1 C11 C10 120.2(3) .
C12 C11 C10 123.5(3) .
F2 C12 C11 120.2(3) .
F2 C12 C13 120.0(3) .
C11 C12 C13 119.8(3) .
F3 C13 C12 120.3(3) .
F3 C13 C14 120.1(3) .
C12 C13 C14 119.6(3) .
F4 C14 C15 120.6(3) .
F4 C14 C13 120.3(3) .
C15 C14 C13 119.1(3) .
F5 C15 C14 116.1(3) .
F5 C15 C10 119.8(3) .
C14 C15 C10 124.1(3) .
C17 C16 C21 113.0(2) .
C17 C16 B1 127.8(2) .
C21 C16 B1 119.0(2) .
F6 C17 C18 115.4(2) .
F6 C17 C16 120.9(2) .
C18 C17 C16 123.7(3) .
F7 C18 C19 119.3(3) .
F7 C18 C17 120.4(3) .
C19 C18 C17 120.3(3) .
F8 C19 C18 120.2(3) .
F8 C19 C20 120.8(3) .
C18 C19 C20 119.0(3) .
F9 C20 C19 120.5(3) .
F9 C20 C21 120.9(3) .
C19 C20 C21 118.6(3) .
F10 C21 C20 115.7(2) .
F10 C21 C16 118.9(2) .
C20 C21 C16 125.3(3) .
C27 C22 C23 113.9(3) .
C27 C22 B1 119.4(3) .
C23 C22 B1 126.3(3) .
F11 C23 C22 121.6(2) .
F11 C23 C24 115.4(3) .
C22 C23 C24 123.0(3) .
F12 C24 C25 119.8(3) .
F12 C24 C23 119.9(3) .
C25 C24 C23 120.3(3) .
F13 C25 C24 120.5(3) .
F13 C25 C26 120.7(3) .
C24 C25 C26 118.8(3) .
F14 C26 C25 119.7(3) .
F14 C26 C27 120.8(3) .
C25 C26 C27 119.5(3) .
F15 C27 C26 116.0(3) .
F15 C27 C22 119.5(3) .
C26 C27 C22 124.5(3) .
C33 C28 C29 112.9(2) .
C33 C28 B1 128.0(2) .
C29 C28 B1 119.0(2) .
F16 C29 C30 116.1(2) .
F16 C29 C28 119.0(2) .
C30 C29 C28 124.9(3) .
F17 C30 C29 120.7(2) .
F17 C30 C31 120.1(3) .
C29 C30 C31 119.2(3) .
F18 C31 C32 120.6(3) .
F18 C31 C30 120.6(3) .
C32 C31 C30 118.8(3) .
F19 C32 C31 120.1(2) .
F19 C32 C33 120.1(3) .
C31 C32 C33 119.7(3) .
F20 C33 C28 121.0(2) .
F20 C33 C32 114.6(2) .
C28 C33 C32 124.4(3) .
C35 C34 C39 113.4(2) .
C35 C34 B1 119.9(2) .
C39 C34 B1 126.3(2) .
F21 C35 C36 115.8(2) .
F21 C35 C34 119.9(2) .
C36 C35 C34 124.3(3) .
F22 C36 C37 119.3(3) .
F22 C36 C35 121.3(3) .
C37 C36 C35 119.4(3) .
F23 C37 C38 120.5(3) .
F23 C37 C36 120.3(3) .
C38 C37 C36 119.1(3) .
F24 C38 C37 119.5(3) .
F24 C38 C39 120.9(3) .
C37 C38 C39 119.6(3) .
F25 C39 C38 114.9(2) .
F25 C39 C34 120.9(2) .
C38 C39 C34 124.2(3) .
C42 C40 C41 121.5(3) 2_666
C42 C40 H40 119.2 2_666
C41 C40 H40 119.2 .
C42 C41 C40 119.1(3) .
C42 C41 H41 120.4 .
C40 C41 H41 120.4 .
C40 C42 C41 119.3(3) 2_666
C40 C42 H42 120.3 2_666
C41 C42 H42 120.3 .
C22 B1 C28 112.8(2) .
C22 B1 C16 113.9(2) .
C28 B1 C16 102.2(2) .
C22 B1 C34 101.2(2) .
C28 B1 C34 114.4(2) .
C16 B1 C34 112.9(2) .
C1 S1 Fe1 110.84(10) .
C1 S1 Fe2 108.00(10) .
Fe1 S1 Fe2 75.75(3) .
C3 S2 Fe1 112.52(9) .
C3 S2 Fe2 107.83(10) .
Fe1 S2 Fe2 75.93(2) .
C5 Fe1 C6 90.42(14) .
C5 Fe1 C4 88.73(13) .
C6 Fe1 C4 95.61(13) .
C5 Fe1 S2 99.80(9) .
C6 Fe1 S2 87.10(9) .
C4 Fe1 S2 171.05(9) .
C5 Fe1 S1 96.17(10) .
C6 Fe1 S1 169.17(9) .
C4 Fe1 S1 93.13(9) .
S2 Fe1 S1 83.33(3) .
C5 Fe1 C10 174.37(11) .
C6 Fe1 C10 88.50(12) .
C4 Fe1 C10 85.88(11) .
S2 Fe1 C10 85.66(6) .
S1 Fe1 C10 85.74(7) .
C5 Fe1 Fe2 135.44(9) .
C6 Fe1 Fe2 117.41(9) .
C4 Fe1 Fe2 119.52(9) .
S2 Fe1 Fe2 52.06(2) .
S1 Fe1 Fe2 52.23(2) .
C10 Fe1 Fe2 49.47(6) .
C8 Fe2 C7 87.41(12) .
C8 Fe2 C9 91.77(13) .
C7 Fe2 C9 94.33(12) .
C8 Fe2 C10 175.12(11) .
C7 Fe2 C10 87.73(11) .
C9 Fe2 C10 88.24(11) .
C8 Fe2 S2 96.13(9) .
C7 Fe2 S2 174.73(9) .
C9 Fe2 S2 89.47(9) .
C10 Fe2 S2 88.75(7) .
C8 Fe2 S1 91.90(9) .
C7 Fe2 S1 92.86(9) .
C9 Fe2 S1 172.06(9) .
C10 Fe2 S1 88.70(7) .
S2 Fe2 S1 83.14(3) .
C8 Fe2 Fe1 129.94(9) .
C7 Fe2 Fe1 122.75(9) .
C9 Fe2 Fe1 120.70(9) .
C10 Fe2 Fe1 53.65(7) .
S2 Fe2 Fe1 52.01(2) .
S1 Fe2 Fe1 52.01(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.520(4) .
C1 S1 1.840(3) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 C3 1.501(4) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 S2 1.822(3) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 O1 1.118(3) .
C4 Fe1 1.862(3) .
C5 O2 1.134(4) .
C5 Fe1 1.794(3) .
C6 O3 1.131(4) .
C6 Fe1 1.830(3) .
C7 O4 1.134(3) .
C7 Fe2 1.832(3) .
C8 O5 1.130(3) .
C8 Fe2 1.795(3) .
C9 O6 1.128(3) .
C9 Fe2 1.840(3) .
C10 C15 1.390(4) .
C10 C11 1.405(4) .
C10 Fe2 2.188(2) .
C10 Fe1 2.318(3) .
C11 F1 1.348(3) .
C11 C12 1.371(4) .
C12 F2 1.337(4) .
C12 C13 1.372(5) .
C13 F3 1.329(4) .
C13 C14 1.380(5) .
C14 F4 1.330(3) .
C14 C15 1.377(4) .
C15 F5 1.341(3) .
C16 C17 1.387(4) .
C16 C21 1.393(4) .
C16 B1 1.656(4) .
C17 F6 1.358(3) .
C17 C18 1.381(4) .
C18 F7 1.351(3) .
C18 C19 1.372(4) .
C19 F8 1.347(3) .
C19 C20 1.376(4) .
C20 F9 1.341(3) .
C20 C21 1.378(4) .
C21 F10 1.354(3) .
C22 C27 1.387(4) .
C22 C23 1.388(4) .
C22 B1 1.649(4) .
C23 F11 1.340(3) .
C23 C24 1.393(4) .
C24 F12 1.347(4) .
C24 C25 1.368(5) .
C25 F13 1.340(3) .
C25 C26 1.372(5) .
C26 F14 1.349(4) .
C26 C27 1.377(4) .
C27 F15 1.345(4) .
C28 C33 1.378(4) .
C28 C29 1.395(4) .
C28 B1 1.649(4) .
C29 F16 1.360(3) .
C29 C30 1.373(4) .
C30 F17 1.339(3) .
C30 C31 1.374(4) .
C31 F18 1.341(3) .
C31 C32 1.373(4) .
C32 F19 1.347(3) .
C32 C33 1.382(4) .
C33 F20 1.358(3) .
C34 C35 1.387(4) .
C34 C39 1.391(4) .
C34 B1 1.668(4) .
C35 F21 1.349(3) .
C35 C36 1.381(4) .
C36 F22 1.346(3) .
C36 C37 1.374(4) .
C37 F23 1.349(3) .
C37 C38 1.371(4) .
C38 F24 1.342(3) .
C38 C39 1.379(4) .
C39 F25 1.346(3) .
C40 C42 1.375(5) 2_666
C40 C41 1.382(5) .
C40 H40 0.95 .
C41 C42 1.380(5) .
C41 H41 0.95 .
C42 C40 1.375(5) 2_666
C42 H42 0.95 .
S1 Fe1 2.2796(8) .
S1 Fe2 2.2863(8) .
S2 Fe1 2.2775(8) .
S2 Fe2 2.2791(8) .
Fe1 Fe2 2.8032(6) .
