#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305821.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_4305821
loop_
_publ_author_name
'Aaron K. Justice'
'Luca De Gioia'
'Mark J. Nilges'
'Thomas B. Rauchfuss'
'Scott R. Wilson'
'Giuseppe Zampella'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
Redox and Structural Properties of Mixed-Valence Models for the Active Site
of the [FeFe]-Hydrogenase: Progress and Challenges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7405
_journal_page_last               7414
_journal_paper_doi               10.1021/ic8007552
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C41 H49 Fe2 O3 P3 S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C42 H51 B Cl2 F4 Fe2 O3 P3 S2'
_chemical_formula_weight         1030.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2008-02-08   text and data added, akj 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.462(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2644(7)
_cell_length_b                   16.1182(12)
_cell_length_c                   16.1141(12)
_cell_measurement_reflns_used    7343
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.31
_cell_volume                     2319.2(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4 (Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga60xas
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27790
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1062
_exptl_crystal_id                ga60xas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 5 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+5.5279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3699
_reflns_number_total             4544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007552-file002_2.cif
_cod_data_source_block           ga60xas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_Hall     '-P 2yb '
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_database_code               4305821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_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
Fe1 Fe 0.67478(7) 0.2500 0.27566(4) 0.02514(17) Uani 1 2 d S . .
Fe2 Fe 0.84436(8) 0.2500 0.43147(5) 0.02811(18) Uani 1 2 d SD . .
S1 S 0.85445(11) 0.15402(6) 0.33140(6) 0.0362(2) Uani 1 1 d . . .
P1 P 0.54635(11) 0.15538(6) 0.18332(6) 0.0346(2) Uani 1 1 d D . .
P2 P 1.06971(15) 0.2500 0.53294(9) 0.0328(3) Uani 1 2 d SDU . .
O1 O 0.4415(4) 0.2500 0.3675(3) 0.0448(10) Uani 1 2 d S A .
O2 O 0.7064(4) 0.1215(2) 0.5116(2) 0.0665(10) Uani 1 1 d . . .
C1 C 0.5393(6) 0.2500 0.3364(3) 0.0312(11) Uani 1 2 d S . .
C2 C 0.7654(4) 0.1709(3) 0.4822(3) 0.0417(10) Uani 1 1 d . . .
C3 C 0.9928(5) 0.1709(4) 0.2695(3) 0.0603(13) Uani 1 1 d . . .
H3A H 1.0940 0.1699 0.3101 0.072 Uiso 1 1 calc R . .
H3B H 0.9865 0.1238 0.2293 0.072 Uiso 1 1 calc R . .
C4 C 0.9766(8) 0.2500 0.2187(5) 0.0619(19) Uani 1 2 d S . .
H4A H 1.0524 0.2500 0.1855 0.074 Uiso 1 2 calc SR . .
H4B H 0.8767 0.2500 0.1767 0.074 Uiso 1 2 calc SR . .
C5 C 0.4183(5) 0.2092(3) 0.0949(3) 0.0489(11) Uani 1 1 d . . .
H5 H 0.3527 0.1792 0.0495 0.059 Uiso 1 1 calc R . .
C6 C 0.6420(7) 0.0918(4) 0.1205(4) 0.047(2) Uani 0.508(10) 1 d PGDU A 1
C7 C 0.6844(9) 0.1269(4) 0.0517(5) 0.057(2) Uani 0.508(10) 1 d PGDU A 1
H7 H 0.6542 0.1818 0.0337 0.068 Uiso 0.508(10) 1 calc PR A 1
C8 C 0.7709(9) 0.0816(5) 0.0094(5) 0.058(2) Uani 0.508(10) 1 d PGU A 1
H8 H 0.7998 0.1056 -0.0376 0.069 Uiso 0.508(10) 1 calc PR A 1
C9 C 0.8150(8) 0.0013(5) 0.0358(5) 0.048(2) Uani 0.508(10) 1 d PGU A 1
H9 H 0.8742 -0.0297 0.0069 0.057 Uiso 0.508(10) 1 calc PR A 1
C10 C 0.7727(9) -0.0338(4) 0.1046(5) 0.046(2) Uani 0.508(10) 1 d PGU A 1
H10 H 0.8029 -0.0887 0.1226 0.055 Uiso 0.508(10) 1 calc PR A 1
C11 C 0.6862(9) 0.0115(4) 0.1469(4) 0.0488(19) Uani 0.508(10) 1 d PGDU A 1
H11 H 0.6572 -0.0125 0.1939 0.059 Uiso 0.508(10) 1 calc PR A 1
C12 C 0.4315(3) 0.08479(15) 0.22755(17) 0.0400(9) Uani 1 1 d G A .
C13 C 0.2888(3) 0.06212(19) 0.17976(17) 0.0601(13) Uani 1 1 d G . .
H13 H 0.2483 0.0848 0.1240 0.072 Uiso 1 1 calc R A .
C14 C 0.2053(2) 0.0062(2) 0.2136(2) 0.0751(17) Uani 1 1 d G A .
H14 H 0.1078 -0.0093 0.1809 0.090 Uiso 1 1 calc R . .
C15 C 0.2645(3) -0.02704(18) 0.2952(2) 0.0739(17) Uani 1 1 d G . .
H15 H 0.2074 -0.0653 0.3183 0.089 Uiso 1 1 calc R A .
C16 C 0.4073(4) -0.00437(18) 0.34294(18) 0.0607(13) Uani 1 1 d G A .
H16 H 0.4477 -0.0271 0.3987 0.073 Uiso 1 1 calc R . .
C17 C 0.4908(3) 0.05154(17) 0.30914(17) 0.0498(11) Uani 1 1 d G . .
H17 H 0.5883 0.0670 0.3418 0.060 Uiso 1 1 calc R A .
C18 C 1.2127(7) 0.1831(4) 0.5025(5) 0.060(2) Uani 0.50 1 d PDU . .
H18 H 1.2124 0.2022 0.4434 0.072 Uiso 0.50 1 calc PR . .
C19 C 1.1695(12) 0.0914(5) 0.4914(9) 0.076(3) Uani 0.50 1 d PDU . .
H19A H 1.0662 0.0864 0.4555 0.114 Uiso 0.50 1 calc PR . .
H19B H 1.1774 0.0666 0.5479 0.114 Uiso 0.50 1 calc PR . .
H19C H 1.2371 0.0626 0.4635 0.114 Uiso 0.50 1 calc PR . .
C20 C 1.3746(8) 0.1943(6) 0.5557(6) 0.067(2) Uani 0.50 1 d PDU . .
H20A H 1.3983 0.2536 0.5620 0.101 Uiso 0.50 1 calc PR . .
H20B H 1.4419 0.1671 0.5265 0.101 Uiso 0.50 1 calc PR . .
H20C H 1.3874 0.1695 0.6127 0.101 Uiso 0.50 1 calc PR . .
C21 C 1.0631(10) 0.2115(5) 0.6413(5) 0.070(2) Uani 0.50 1 d PDU . .
H21 H 1.1528 0.2393 0.6796 0.084 Uiso 0.50 1 calc PR . .
C22 C 1.1005(16) 0.1213(6) 0.6602(9) 0.102(3) Uani 0.50 1 d PDU . .
H22A H 1.1849 0.1059 0.6376 0.153 Uiso 0.50 1 calc PR . .
H22B H 1.0133 0.0872 0.6328 0.153 Uiso 0.50 1 calc PR . .
H22C H 1.1275 0.1123 0.7226 0.153 Uiso 0.50 1 calc PR . .
C23 C 0.9357(8) 0.2500 0.6729(4) 0.0651(18) Uani 1 2 d SDU . .
H23A H 0.9303 0.3097 0.6607 0.098 Uiso 0.50 1 calc PR . .
H23B H 0.9549 0.2411 0.7350 0.098 Uiso 0.50 1 calc PR . .
H23C H 0.8406 0.2238 0.6430 0.098 Uiso 0.50 1 calc PR . .
C24 C 1.1680(8) 0.3507(4) 0.5580(5) 0.0470(18) Uani 0.50 1 d PDU . .
H24 H 1.2607 0.3393 0.6051 0.056 Uiso 0.50 1 calc PR . .
C25 C 1.0797(11) 0.4156(5) 0.5934(7) 0.063(2) Uani 0.50 1 d PDU . .
H25A H 1.0471 0.3917 0.6414 0.095 Uiso 0.50 1 calc PR . .
H25B H 0.9919 0.4328 0.5478 0.095 Uiso 0.50 1 calc PR . .
H25C H 1.1436 0.4639 0.6138 0.095 Uiso 0.50 1 calc PR . .
C26 C 1.2207(11) 0.3868(6) 0.4831(6) 0.046(2) Uani 0.50 1 d PDU . .
H26A H 1.2765 0.3444 0.4609 0.069 Uiso 0.50 1 calc PR . .
H26B H 1.2857 0.4347 0.5034 0.069 Uiso 0.50 1 calc PR . .
H26C H 1.1335 0.4043 0.4372 0.069 Uiso 0.50 1 calc PR . .
C27 C 0.3944(18) 0.7817(9) 0.1814(13) 0.098(2) Uani 0.3114(10) 1 d PDU . 1
H27A H 0.2974 0.7822 0.1367 0.117 Uiso 0.3114(10) 1 calc PR . 1
H27B H 0.3990 0.8310 0.2187 0.117 Uiso 0.3114(10) 1 calc PR . 1
Cl1 Cl 0.4131(8) 0.6895(4) 0.2434(4) 0.0948(16) Uani 0.3114(10) 1 d PDU . 1
Cl2 Cl 0.5443(8) 0.7825(4) 0.1333(5) 0.1083(18) Uani 0.3114(10) 1 d PDU . 1
B1 B 0.0308(8) 0.2617(6) 0.9316(5) 0.072(3) Uani 0.303(4) 1 d PDU B 1
F1 F -0.0538(14) 0.1915(7) 0.9083(9) 0.123(6) Uani 0.303(4) 1 d PDU B 1
F2 F 0.1694(6) 0.2498(13) 0.9174(5) 0.063(2) Uani 0.606(8) 2 d SPDU B 1
F3 F 0.0492(11) 0.2774(6) 1.0176(5) 0.083(3) Uani 0.303(4) 1 d PDU B 1
F4 F -0.0386(16) 0.3277(8) 0.8836(7) 0.080(3) Uani 0.303(4) 1 d PDU B 1
B2 B 0.0080(11) 0.2756(6) 0.9530(6) 0.072(4) Uani 0.197(4) 1 d PDU B 2
F5 F -0.1113(11) 0.2361(9) 0.9713(9) 0.092(6) Uani 0.197(4) 1 d PDU B 2
F6 F 0.0811(13) 0.3231(7) 1.0223(7) 0.061(3) Uani 0.197(4) 1 d PDU B 2
F7 F 0.1056(15) 0.2176(8) 0.9366(10) 0.094(4) Uani 0.197(4) 1 d PDU B 2
F8 F -0.043(2) 0.3253(9) 0.8821(8) 0.081(4) Uani 0.197(4) 1 d PDU B 2
C28 C 0.385(3) 0.7723(12) 0.205(3) 0.099(3) Uani 0.1096(10) 1 d PDU C 2
H28A H 0.2808 0.7663 0.1691 0.119 Uiso 0.1096(10) 1 calc PR C 2
H28B H 0.3815 0.7973 0.2610 0.119 Uiso 0.1096(10) 1 calc PR C 2
Cl3 Cl 0.473(2) 0.6743(9) 0.2231(14) 0.098(3) Uani 0.1096(10) 1 d PDU C 2
Cl4 Cl 0.487(2) 0.8366(10) 0.1535(15) 0.106(3) Uani 0.1096(10) 1 d PDU C 2
C30 C 0.6547(8) 0.0820(4) 0.1372(5) 0.043(2) Uani 0.492(10) 1 d PGDU A 2
C31 C 0.7270(9) 0.1113(4) 0.0777(5) 0.053(2) Uani 0.492(10) 1 d PGDU A 2
H31 H 0.7184 0.1680 0.0612 0.064 Uiso 0.492(10) 1 calc PR A 2
C32 C 0.8118(8) 0.0575(5) 0.0424(5) 0.053(2) Uani 0.492(10) 1 d PGU A 2
H32 H 0.8612 0.0775 0.0017 0.063 Uiso 0.492(10) 1 calc PR A 2
C33 C 0.8244(8) -0.0255(5) 0.0665(6) 0.046(2) Uani 0.492(10) 1 d PGU A 2
H33 H 0.8824 -0.0623 0.0424 0.055 Uiso 0.492(10) 1 calc PR A 2
C34 C 0.7522(10) -0.0548(4) 0.1260(6) 0.054(2) Uani 0.492(10) 1 d PGU A 2
H34 H 0.7607 -0.1116 0.1425 0.065 Uiso 0.492(10) 1 calc PR A 2
C35 C 0.6673(10) -0.0010(4) 0.1614(5) 0.053(2) Uani 0.492(10) 1 d PGDU A 2
H35 H 0.6179 -0.0210 0.2020 0.064 Uiso 0.492(10) 1 calc PR A 2
C29 C 0.402(5) 0.7334(19) 0.1665(16) 0.099(3) Uani 0.0790(3) 1 d PDU D 3
H29A H 0.2970 0.7257 0.1326 0.119 Uiso 0.0790(3) 1 calc PR D 3
H29B H 0.4553 0.6799 0.1682 0.119 Uiso 0.0790(3) 1 calc PR D 3
Cl5 Cl 0.408(2) 0.7653(14) 0.2720(12) 0.097(3) Uani 0.0790(3) 1 d PDU D 3
Cl6 Cl 0.489(4) 0.8098(18) 0.1177(17) 0.100(3) Uani 0.0790(3) 1 d PDU D 3
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
0.00 -1.00 -1.00 0.0600
0.00 1.00 1.00 0.0200
0.00 -1.00 1.00 0.0300
0.00 1.00 -1.00 0.0500
1.00 0.00 0.00 0.1400
-1.00 0.00 0.00 0.1700
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
C1 Fe1 P1 92.15(12) . . ?
C1 Fe1 P1 92.15(12) . 4_565 ?
P1 Fe1 P1 85.88(6) . 4_565 ?
C1 Fe1 S1 109.32(12) . 4_565 ?
P1 Fe1 S1 158.30(5) . 4_565 ?
P1 Fe1 S1 90.14(4) 4_565 4_565 ?
C1 Fe1 S1 109.32(12) . . ?
P1 Fe1 S1 90.14(4) . . ?
P1 Fe1 S1 158.30(5) 4_565 . ?
S1 Fe1 S1 85.71(6) 4_565 . ?
C1 Fe1 Fe2 78.55(16) . . ?
P1 Fe1 Fe2 136.39(3) . . ?
P1 Fe1 Fe2 136.39(3) 4_565 . ?
S1 Fe1 Fe2 54.87(3) 4_565 . ?
S1 Fe1 Fe2 54.87(3) . . ?
C2 Fe2 C2 91.9(3) . 4_565 ?
C2 Fe2 S1 157.44(13) . 4_565 ?
C2 Fe2 S1 86.41(14) 4_565 4_565 ?
C2 Fe2 S1 86.41(14) . . ?
C2 Fe2 S1 157.44(13) 4_565 . ?
S1 Fe2 S1 86.66(6) 4_565 . ?
C2 Fe2 P2 94.63(13) . . ?
C2 Fe2 P2 94.63(13) 4_565 . ?
S1 Fe2 P2 107.93(4) 4_565 . ?
S1 Fe2 P2 107.93(4) . . ?
C2 Fe2 Fe1 103.25(13) . . ?
C2 Fe2 Fe1 103.25(13) 4_565 . ?
S1 Fe2 Fe1 55.60(3) 4_565 . ?
S1 Fe2 Fe1 55.60(3) . . ?
P2 Fe2 Fe1 154.09(5) . . ?
C3 S1 Fe2 116.96(18) . . ?
C3 S1 Fe1 103.14(16) . . ?
Fe2 S1 Fe1 69.53(3) . . ?
C5 P1 C12 106.13(16) . . ?
C5 P1 C6 98.3(3) . . ?
C12 P1 C6 106.6(2) . . ?
C5 P1 C30 107.7(3) . . ?
C12 P1 C30 101.3(3) . . ?
C5 P1 Fe1 108.45(15) . . ?
C12 P1 Fe1 115.25(10) . . ?
C6 P1 Fe1 120.0(2) . . ?
C30 P1 Fe1 117.2(3) . . ?
C24 P2 C21 103.0(4) . . ?
C24 P2 C18 102.7(3) . . ?
C21 P2 C18 104.8(3) . . ?
C24 P2 Fe2 117.3(2) . . ?
C21 P2 Fe2 114.7(3) . . ?
C18 P2 Fe2 112.8(2) . . ?
O1 C1 Fe1 173.0(5) . . ?
O2 C2 Fe2 175.8(4) . . ?
C4 C3 S1 116.0(4) . . ?
C4 C3 H3A 108.3 . . ?
S1 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
S1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C3 116.3(6) 4_565 . ?
C3 C4 H4A 108.2 4_565 . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 4_565 . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C5 C5 P1 118.59(14) 4_565 . ?
C5 C5 H5 120.7 4_565 . ?
P1 C5 H5 120.7 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 P1 119.7(4) . . ?
C11 C6 P1 119.9(4) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 120.95(15) . . ?
C17 C12 P1 119.01(15) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C20 C18 C19 111.5(7) . . ?
C20 C18 P2 116.3(5) . . ?
C19 C18 P2 114.0(6) . . ?
C20 C18 H18 104.5 . . ?
C19 C18 H18 104.5 . . ?
P2 C18 H18 104.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 118.6(7) . . ?
C22 C21 P2 116.5(6) . . ?
C23 C21 P2 113.3(5) . . ?
C22 C21 H21 101.5 . . ?
C23 C21 H21 101.5 . . ?
P2 C21 H21 101.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.4(7) . . ?
C25 C24 P2 113.6(5) . . ?
C26 C24 P2 113.8(5) . . ?
C25 C24 H24 106.1 . . ?
C26 C24 H24 106.1 . . ?
P2 C24 H24 106.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2 C27 Cl1 106.5(7) . . ?
Cl2 C27 H27A 110.4 . . ?
Cl1 C27 H27A 110.4 . . ?
Cl2 C27 H27B 110.4 . . ?
Cl1 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
F4 B1 F1 109.8(6) . . ?
F4 B1 F3 109.9(6) . . ?
F1 B1 F3 109.6(6) . . ?
F4 B1 F2 109.4(6) . . ?
F1 B1 F2 109.2(6) . . ?
F3 B1 F2 108.9(5) . . ?
F8 B2 F6 109.7(6) . . ?
F8 B2 F5 109.5(6) . . ?
F6 B2 F5 109.6(6) . . ?
F8 B2 F7 109.4(6) . . ?
F6 B2 F7 109.2(6) . . ?
F5 B2 F7 109.5(6) . . ?
Cl4 C28 Cl3 108.7(11) . . ?
Cl4 C28 H28A 110.0 . . ?
Cl3 C28 H28A 110.0 . . ?
Cl4 C28 H28B 109.9 . . ?
Cl3 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P1 118.5(4) . . ?
C35 C30 P1 121.5(4) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
Cl5 C29 Cl6 109.0(12) . . ?
Cl5 C29 H29A 109.9 . . ?
Cl6 C29 H29A 109.9 . . ?
Cl5 C29 H29B 109.9 . . ?
Cl6 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
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 C1 1.785(5) . ?
Fe1 P1 2.2387(11) . ?
Fe1 P1 2.2387(11) 4_565 ?
Fe1 S1 2.2745(10) 4_565 ?
Fe1 S1 2.2745(10) . ?
Fe1 Fe2 2.5824(10) . ?
Fe2 C2 1.774(4) . ?
Fe2 C2 1.774(4) 4_565 ?
Fe2 S1 2.2544(11) 4_565 ?
Fe2 S1 2.2544(11) . ?
Fe2 P2 2.2830(15) . ?
S1 C3 1.842(5) . ?
P1 C5 1.814(4) . ?
P1 C12 1.827(2) . ?
P1 C6 1.827(4) . ?
P1 C30 1.832(4) . ?
P2 C24 1.852(6) . ?
P2 C21 1.869(7) . ?
P2 C18 1.871(6) . ?
O1 C1 1.147(6) . ?
O2 C2 1.139(5) . ?
C3 C4 1.501(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3 1.501(6) 4_565 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.314(9) 4_565 ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.527(7) . ?
C18 C19 1.529(8) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.506(7) . ?
C21 C23 1.535(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(7) . ?
C24 C26 1.531(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Cl2 1.761(9) . ?
C27 Cl1 1.774(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
B1 F4 1.370(7) . ?
B1 F1 1.370(7) . ?
B1 F3 1.374(7) . ?
B1 F2 1.376(7) . ?
B2 F8 1.372(7) . ?
B2 F6 1.373(7) . ?
B2 F5 1.374(7) . ?
B2 F7 1.375(7) . ?
C28 Cl4 1.759(10) . ?
C28 Cl3 1.766(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C29 Cl5 1.763(10) . ?
C29 Cl6 1.764(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
