#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306726.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_4306726
loop_
_publ_author_name
'Matthew T. Olsen'
'Aaron K. Justice'
'Frédéric Gloaguen'
'Thomas B. Rauchfuss'
'Scott R. Wilson'
_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
;
New Nitrosyl Derivatives of Diiron Dithiolates Related to the Active Site
of the [FeFe]-Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11816
_journal_page_last               11824
_journal_paper_doi               10.1021/ic801542w
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C55 H48 Fe2 N O2 P4 S2, 3(C H2 Cl2), B F4'
_chemical_formula_sum            'C58 H54 B Cl6 F4 Fe2 N O2 P4 S2'
_chemical_formula_weight         1396.23
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2008-07-24   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.511(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8808(16)
_cell_length_b                   17.757(3)
_cell_length_c                   16.692(2)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.25
_cell_volume                     3122.2(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  ga01jas
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45409
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1424
_exptl_crystal_id                ga01jas
_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 1 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack (1983),  5758 Friedels'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7714
_reflns_number_total             11990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801542w_si_002_1.cif
_cod_data_source_block           ga01jas
_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_cell_volume        3122.3(8)
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4306726
loop_
_symmetry_equiv_pos_as_xyz
'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 0.20675(9) 0.95057(5) 0.14473(6) 0.0250(2) Uani 1 1 d . . .
Fe2 Fe 0.22483(9) 0.81832(5) 0.20655(6) 0.0256(2) Uani 1 1 d . . .
Cl1 Cl 0.5372(3) 0.60491(16) 0.54148(16) 0.0763(7) Uani 1 1 d . . .
Cl2 Cl 0.2737(3) 0.5674(2) 0.52289(19) 0.0932(9) Uani 1 1 d . . .
Cl3 Cl 0.7822(3) 0.65155(16) 0.43004(19) 0.0823(8) Uani 1 1 d . . .
Cl4 Cl 0.9458(3) 0.52325(19) 0.48907(19) 0.0993(10) Uani 1 1 d . . .
Cl5 Cl 0.3237(3) 0.28660(17) 0.4177(2) 0.0910(9) Uani 1 1 d . . .
Cl6 Cl 0.1333(3) 0.4022(2) 0.3779(2) 0.1107(12) Uani 1 1 d . . .
S1 S 0.32980(16) 0.92110(9) 0.27061(11) 0.0290(4) Uani 1 1 d . . .
S2 S 0.06172(16) 0.89941(9) 0.20456(11) 0.0281(4) Uani 1 1 d . . .
P1 P 0.41288(17) 0.76237(9) 0.21305(12) 0.0277(4) Uani 1 1 d . . .
P2 P 0.20222(18) 0.73614(10) 0.30342(12) 0.0302(4) Uani 1 1 d . . .
P3 P 0.17450(17) 1.07282(10) 0.14854(11) 0.0272(4) Uani 1 1 d . . .
P4 P 0.07065(16) 0.95284(11) 0.01885(11) 0.0286(4) Uani 1 1 d . . .
F1 F 0.5461(7) 0.4054(3) 0.2899(4) 0.106(2) Uani 1 1 d . . .
F2 F 0.5063(7) 0.4934(4) 0.3727(4) 0.111(2) Uani 1 1 d . . .
F3 F 0.3762(6) 0.4780(6) 0.2499(5) 0.148(4) Uani 1 1 d . . .
F4 F 0.5715(5) 0.5246(3) 0.2607(4) 0.0826(18) Uani 1 1 d . . .
O1 O 0.1117(5) 0.7258(3) 0.0687(4) 0.0552(16) Uani 1 1 d . . .
O2 O 0.4221(5) 0.9680(3) 0.0747(3) 0.0473(14) Uani 1 1 d . . .
N1 N 0.1543(6) 0.7657(3) 0.1230(4) 0.0371(15) Uani 1 1 d . . .
C1 C 0.2381(6) 0.9541(4) 0.3412(4) 0.0346(16) Uani 1 1 d . . .
H1A H 0.2701 0.9293 0.3956 0.042 Uiso 1 1 calc R . .
H1B H 0.2506 1.0090 0.3494 0.042 Uiso 1 1 calc R . .
C2 C 0.0982(7) 0.9379(4) 0.3097(4) 0.0342(18) Uani 1 1 d . . .
H2A H 0.0496 0.9849 0.3100 0.041 Uiso 1 1 calc R . .
H2B H 0.0718 0.9014 0.3470 0.041 Uiso 1 1 calc R . .
C3 C 0.3349(6) 0.9587(4) 0.1025(4) 0.0269(15) Uani 1 1 d . . .
C4 C 0.4271(7) 0.6834(4) 0.2844(4) 0.0340(18) Uani 1 1 d . . .
H4A H 0.4993 0.6513 0.2940 0.041 Uiso 1 1 calc R . .
C5 C 0.3353(7) 0.6707(4) 0.3231(4) 0.0355(18) Uani 1 1 d . . .
H5A H 0.3393 0.6292 0.3595 0.043 Uiso 1 1 calc R . .
C6 C 0.1989(7) 0.7658(4) 0.4076(5) 0.0353(18) Uani 1 1 d . . .
C7 C 0.0890(8) 0.7665(5) 0.4338(5) 0.049(2) Uani 1 1 d . . .
H7A H 0.0124 0.7470 0.3996 0.059 Uiso 1 1 calc R . .
C8 C 0.0915(10) 0.7966(6) 0.5119(6) 0.068(3) Uani 1 1 d . . .
H8A H 0.0156 0.7986 0.5301 0.082 Uiso 1 1 calc R . .
C9 C 0.2049(10) 0.8239(6) 0.5633(6) 0.065(3) Uani 1 1 d . . .
H9A H 0.2060 0.8453 0.6156 0.078 Uiso 1 1 calc R . .
C10 C 0.3134(10) 0.8193(6) 0.5370(5) 0.063(2) Uani 1 1 d . . .
H10A H 0.3916 0.8354 0.5724 0.076 Uiso 1 1 calc R . .
C11 C 0.3110(8) 0.7921(5) 0.4614(5) 0.051(2) Uani 1 1 d . . .
H11A H 0.3876 0.7907 0.4439 0.061 Uiso 1 1 calc R . .
C12 C 0.0613(7) 0.6784(4) 0.2701(5) 0.0331(18) Uani 1 1 d . . .
C13 C 0.0641(8) 0.6000(4) 0.2770(5) 0.050(2) Uani 1 1 d . . .
H13A H 0.1430 0.5752 0.2979 0.060 Uiso 1 1 calc R . .
C14 C -0.0464(8) 0.5579(5) 0.2538(5) 0.050(2) Uani 1 1 d . . .
H14A H -0.0441 0.5049 0.2615 0.061 Uiso 1 1 calc R . .
C15 C -0.1610(8) 0.5941(5) 0.2189(5) 0.051(2) Uani 1 1 d . . .
H15A H -0.2364 0.5654 0.2002 0.061 Uiso 1 1 calc R . .
C16 C -0.1655(8) 0.6720(4) 0.2112(6) 0.052(2) Uani 1 1 d . . .
H16A H -0.2444 0.6966 0.1897 0.062 Uiso 1 1 calc R . .
C17 C -0.0541(7) 0.7140(4) 0.2352(5) 0.045(2) Uani 1 1 d . . .
H17A H -0.0567 0.7671 0.2277 0.054 Uiso 1 1 calc R . .
C18 C 0.4353(6) 0.7210(4) 0.1187(4) 0.0305(17) Uani 1 1 d . . .
C19 C 0.3893(7) 0.7598(4) 0.0417(5) 0.0407(19) Uani 1 1 d . . .
H19A H 0.3431 0.8054 0.0399 0.049 Uiso 1 1 calc R . .
C20 C 0.4125(7) 0.7304(5) -0.0303(5) 0.045(2) Uani 1 1 d . . .
H20A H 0.3824 0.7562 -0.0814 0.055 Uiso 1 1 calc R . .
C21 C 0.4790(7) 0.6641(5) -0.0278(5) 0.044(2) Uani 1 1 d . . .
H21A H 0.4951 0.6444 -0.0771 0.052 Uiso 1 1 calc R . .
C22 C 0.5216(8) 0.6270(5) 0.0449(5) 0.048(2) Uani 1 1 d . . .
H22A H 0.5670 0.5812 0.0457 0.057 Uiso 1 1 calc R . .
C23 C 0.5008(7) 0.6538(4) 0.1167(5) 0.0375(18) Uani 1 1 d . . .
H23A H 0.5315 0.6262 0.1665 0.045 Uiso 1 1 calc R . .
C24 C 0.5597(6) 0.8151(4) 0.2553(4) 0.0314(16) Uani 1 1 d . . .
C25 C 0.6101(7) 0.8181(5) 0.3400(5) 0.0444(19) Uani 1 1 d . . .
H25A H 0.5731 0.7894 0.3760 0.053 Uiso 1 1 calc R . .
C26 C 0.7152(8) 0.8634(5) 0.3724(6) 0.056(2) Uani 1 1 d . . .
H26A H 0.7502 0.8665 0.4305 0.067 Uiso 1 1 calc R . .
C27 C 0.7683(8) 0.9041(5) 0.3181(6) 0.059(3) Uani 1 1 d . . .
H27A H 0.8401 0.9349 0.3403 0.071 Uiso 1 1 calc R . .
C28 C 0.7212(8) 0.9017(5) 0.2337(6) 0.059(2) Uani 1 1 d . . .
H28A H 0.7596 0.9299 0.1981 0.071 Uiso 1 1 calc R . .
C29 C 0.6144(7) 0.8563(4) 0.2016(5) 0.0380(18) Uani 1 1 d . . .
H29A H 0.5794 0.8535 0.1436 0.046 Uiso 1 1 calc R . .
C30 C 0.1056(7) 1.1061(4) 0.0427(4) 0.0379(18) Uani 1 1 d . . .
H30A H 0.1001 1.1581 0.0288 0.045 Uiso 1 1 calc R . .
C31 C 0.0632(7) 1.0515(4) -0.0140(5) 0.0343(18) Uani 1 1 d . . .
H31A H 0.0297 1.0643 -0.0705 0.041 Uiso 1 1 calc R . .
C32 C 0.0626(7) 1.1063(4) 0.2052(4) 0.0322(17) Uani 1 1 d . . .
C33 C -0.0676(7) 1.0916(4) 0.1761(5) 0.0380(19) Uani 1 1 d . . .
H33A H -0.0985 1.0688 0.1234 0.046 Uiso 1 1 calc R . .
C34 C -0.1524(8) 1.1100(5) 0.2232(5) 0.047(2) Uani 1 1 d . . .
H34A H -0.2405 1.1003 0.2023 0.056 Uiso 1 1 calc R . .
C35 C -0.1089(8) 1.1416(5) 0.2991(6) 0.049(2) Uani 1 1 d . . .
H35A H -0.1672 1.1540 0.3309 0.058 Uiso 1 1 calc R . .
C36 C 0.0205(8) 1.1563(4) 0.3310(5) 0.0397(19) Uani 1 1 d . . .
H36A H 0.0495 1.1774 0.3847 0.048 Uiso 1 1 calc R . .
C37 C 0.1064(7) 1.1401(4) 0.2845(4) 0.0338(17) Uani 1 1 d . . .
H37A H 0.1939 1.1514 0.3054 0.041 Uiso 1 1 calc R . .
C38 C 0.3110(6) 1.1357(4) 0.1842(4) 0.0257(15) Uani 1 1 d . . .
C39 C 0.4260(7) 1.1088(4) 0.2310(4) 0.0349(18) Uani 1 1 d . . .
H39A H 0.4373 1.0563 0.2413 0.042 Uiso 1 1 calc R . .
C40 C 0.5236(7) 1.1576(5) 0.2623(5) 0.043(2) Uani 1 1 d . . .
H40A H 0.6013 1.1386 0.2957 0.052 Uiso 1 1 calc R . .
C41 C 0.5114(7) 1.2343(4) 0.2464(5) 0.0403(19) Uani 1 1 d . . .
H41A H 0.5809 1.2671 0.2676 0.048 Uiso 1 1 calc R . .
C42 C 0.3971(8) 1.2629(4) 0.1994(5) 0.043(2) Uani 1 1 d . . .
H42A H 0.3880 1.3153 0.1880 0.051 Uiso 1 1 calc R . .
C43 C 0.2956(7) 1.2140(4) 0.1690(5) 0.0356(18) Uani 1 1 d . . .
H43A H 0.2164 1.2333 0.1382 0.043 Uiso 1 1 calc R . .
C44 C -0.0967(7) 0.9287(4) 0.0042(4) 0.0344(17) Uani 1 1 d . . .
C45 C -0.1325(7) 0.8588(4) 0.0309(4) 0.0357(18) Uani 1 1 d . . .
H45A H -0.0690 0.8247 0.0591 0.043 Uiso 1 1 calc R . .
C46 C -0.2578(7) 0.8394(4) 0.0166(5) 0.0409(19) Uani 1 1 d . . .
H46A H -0.2804 0.7913 0.0335 0.049 Uiso 1 1 calc R . .
C47 C -0.3511(8) 0.8886(6) -0.0218(6) 0.060(3) Uani 1 1 d . . .
H47A H -0.4377 0.8753 -0.0292 0.073 Uiso 1 1 calc R . .
C48 C -0.3211(8) 0.9555(7) -0.0492(6) 0.068(3) Uani 1 1 d . . .
H48A H -0.3863 0.9880 -0.0787 0.082 Uiso 1 1 calc R . .
C49 C -0.1931(8) 0.9776(5) -0.0342(5) 0.054(2) Uani 1 1 d . . .
H49A H -0.1725 1.0263 -0.0505 0.065 Uiso 1 1 calc R . .
C50 C 0.1131(6) 0.9045(4) -0.0669(4) 0.0300(16) Uani 1 1 d . . .
C51 C 0.2142(7) 0.9318(4) -0.0961(5) 0.0391(19) Uani 1 1 d . . .
H51A H 0.2593 0.9749 -0.0708 0.047 Uiso 1 1 calc R . .
C52 C 0.2501(7) 0.8975(4) -0.1611(5) 0.0422(19) Uani 1 1 d . . .
H52A H 0.3180 0.9174 -0.1808 0.051 Uiso 1 1 calc R . .
C53 C 0.1854(8) 0.8332(4) -0.1975(5) 0.046(2) Uani 1 1 d . . .
H53A H 0.2103 0.8088 -0.2416 0.055 Uiso 1 1 calc R . .
C54 C 0.0864(8) 0.8052(5) -0.1698(5) 0.048(2) Uani 1 1 d . . .
H54A H 0.0425 0.7615 -0.1946 0.057 Uiso 1 1 calc R . .
C55 C 0.0506(8) 0.8409(4) -0.1055(5) 0.047(2) Uani 1 1 d . . .
H55A H -0.0189 0.8213 -0.0871 0.057 Uiso 1 1 calc R . .
C56 C 0.2397(12) 0.3497(6) 0.3415(7) 0.092(4) Uani 1 1 d . . .
H56A H 0.3005 0.3837 0.3243 0.110 Uiso 1 1 calc R . .
H56B H 0.1938 0.3209 0.2923 0.110 Uiso 1 1 calc R . .
C57 C 0.4315(9) 0.5324(6) 0.5395(6) 0.069(3) Uani 1 1 d . . .
H57A H 0.4548 0.5047 0.5927 0.083 Uiso 1 1 calc R . .
H57B H 0.4360 0.4967 0.4947 0.083 Uiso 1 1 calc R . .
C58 C 0.7969(10) 0.5525(6) 0.4345(7) 0.078(3) Uani 1 1 d . . .
H58A H 0.7325 0.5315 0.4609 0.093 Uiso 1 1 calc R . .
H58B H 0.7796 0.5323 0.3774 0.093 Uiso 1 1 calc R . .
B1 B 0.5014(10) 0.4755(5) 0.2925(7) 0.050(3) 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 0.0000 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'
N N 0.0061 0.0033 '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'
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'
P P 0.1023 0.0942 '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'
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 0.00 0.0500
0.00 -1.00 0.00 0.0500
0.00 0.00 1.00 0.0100
0.00 0.00 -1.00 0.0100
1.00 0.00 0.00 0.3000
-1.00 0.00 0.00 0.3000
1.00 -3.00 0.00 0.1600
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
C3 Fe1 P3 94.6(2) . . ?
C3 Fe1 P4 91.6(2) . . ?
P3 Fe1 P4 86.38(8) . . ?
C3 Fe1 S1 92.8(2) . . ?
P3 Fe1 S1 105.30(7) . . ?
P4 Fe1 S1 167.16(8) . . ?
C3 Fe1 S2 160.6(2) . . ?
P3 Fe1 S2 104.46(7) . . ?
P4 Fe1 S2 92.92(7) . . ?
S1 Fe1 S2 79.16(7) . . ?
C3 Fe1 Fe2 104.8(2) . . ?
P3 Fe1 Fe2 153.09(7) . . ?
P4 Fe1 Fe2 111.13(6) . . ?
S1 Fe1 Fe2 56.05(5) . . ?
S2 Fe1 Fe2 56.15(5) . . ?
N1 Fe2 P2 97.3(2) . . ?
N1 Fe2 P1 90.9(2) . . ?
P2 Fe2 P1 86.59(7) . . ?
N1 Fe2 S1 154.2(2) . . ?
P2 Fe2 S1 108.49(8) . . ?
P1 Fe2 S1 89.32(7) . . ?
N1 Fe2 S2 98.4(2) . . ?
P2 Fe2 S2 101.32(7) . . ?
P1 Fe2 S2 166.89(7) . . ?
S1 Fe2 S2 78.30(7) . . ?
N1 Fe2 Fe1 101.6(2) . . ?
P2 Fe2 Fe1 151.76(7) . . ?
P1 Fe2 Fe1 113.72(6) . . ?
S1 Fe2 Fe1 55.27(5) . . ?
S2 Fe2 Fe1 55.39(5) . . ?
C1 S1 Fe1 103.6(2) . . ?
C1 S1 Fe2 105.7(2) . . ?
Fe1 S1 Fe2 68.68(6) . . ?
C2 S2 Fe1 105.4(2) . . ?
C2 S2 Fe2 103.9(2) . . ?
Fe1 S2 Fe2 68.46(6) . . ?
C18 P1 C4 104.4(3) . . ?
C18 P1 C24 104.4(3) . . ?
C4 P1 C24 102.6(3) . . ?
C18 P1 Fe2 117.1(2) . . ?
C4 P1 Fe2 107.4(2) . . ?
C24 P1 Fe2 119.1(2) . . ?
C12 P2 C5 105.6(3) . . ?
C12 P2 C6 103.8(3) . . ?
C5 P2 C6 102.5(3) . . ?
C12 P2 Fe2 112.7(3) . . ?
C5 P2 Fe2 108.7(2) . . ?
C6 P2 Fe2 122.2(2) . . ?
C32 P3 C38 103.0(3) . . ?
C32 P3 C30 103.3(3) . . ?
C38 P3 C30 102.7(3) . . ?
C32 P3 Fe1 118.0(2) . . ?
C38 P3 Fe1 119.2(2) . . ?
C30 P3 Fe1 108.6(3) . . ?
C50 P4 C44 103.0(3) . . ?
C50 P4 C31 102.5(3) . . ?
C44 P4 C31 102.5(3) . . ?
C50 P4 Fe1 119.2(2) . . ?
C44 P4 Fe1 121.5(2) . . ?
C31 P4 Fe1 105.5(3) . . ?
O1 N1 Fe2 175.2(6) . . ?
C2 C1 S1 112.4(5) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 S2 111.3(4) . . ?
C1 C2 H2A 109.4 . . ?
S2 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
S2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O2 C3 Fe1 176.7(6) . . ?
C5 C4 P1 119.6(6) . . ?
C5 C4 H4A 120.2 . . ?
P1 C4 H4A 120.2 . . ?
C4 C5 P2 117.5(5) . . ?
C4 C5 H5A 121.2 . . ?
P2 C5 H5A 121.2 . . ?
C7 C6 C11 118.7(8) . . ?
C7 C6 P2 122.2(6) . . ?
C11 C6 P2 119.0(6) . . ?
C6 C7 C8 118.9(9) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 120.7(9) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 118.9(8) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C6 122.0(9) . . ?
C10 C11 H11A 119.0 . . ?
C6 C11 H11A 119.0 . . ?
C17 C12 C13 119.0(7) . . ?
C17 C12 P2 118.4(5) . . ?
C13 C12 P2 122.6(6) . . ?
C14 C13 C12 121.0(7) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 120.3(7) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C23 C18 C19 117.1(6) . . ?
C23 C18 P1 123.3(6) . . ?
C19 C18 P1 119.5(5) . . ?
C20 C19 C18 119.8(7) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 121.3(7) . . ?
C22 C23 H23A 119.3 . . ?
C18 C23 H23A 119.3 . . ?
C25 C24 C29 120.7(7) . . ?
C25 C24 P1 119.8(5) . . ?
C29 C24 P1 119.3(5) . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C28 C27 C26 122.9(9) . . ?
C28 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
C27 C28 C29 118.0(9) . . ?
C27 C28 H28A 121.0 . . ?
C29 C28 H28A 121.0 . . ?
C24 C29 C28 120.0(8) . . ?
C24 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 P3 115.4(6) . . ?
C31 C30 H30A 122.3 . . ?
P3 C30 H30A 122.3 . . ?
C30 C31 P4 119.6(6) . . ?
C30 C31 H31A 120.2 . . ?
P4 C31 H31A 120.2 . . ?
C33 C32 C37 118.3(7) . . ?
C33 C32 P3 120.6(5) . . ?
C37 C32 P3 120.7(5) . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 121.0(7) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C32 119.5(7) . . ?
C36 C37 H37A 120.2 . . ?
C32 C37 H37A 120.2 . . ?
C39 C38 C43 119.3(6) . . ?
C39 C38 P3 121.2(5) . . ?
C43 C38 P3 119.3(5) . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 121.4(8) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C41 C42 C43 119.5(7) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C42 C43 C38 119.9(7) . . ?
C42 C43 H43A 120.0 . . ?
C38 C43 H43A 120.0 . . ?
C49 C44 C45 117.4(7) . . ?
C49 C44 P4 121.9(6) . . ?
C45 C44 P4 120.7(6) . . ?
C46 C45 C44 120.7(7) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 120.6(8) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C48 C47 C46 120.6(8) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C49 120.0(9) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C44 C49 C48 120.5(8) . . ?
C44 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C55 C50 C51 117.2(6) . . ?
C55 C50 P4 123.6(6) . . ?
C51 C50 P4 119.1(5) . . ?
C52 C51 C50 121.5(7) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C51 C52 C53 119.4(7) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
C54 C53 C52 120.2(7) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 119.6(8) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C54 C55 C50 122.0(7) . . ?
C54 C55 H55A 119.0 . . ?
C50 C55 H55A 119.0 . . ?
Cl6 C56 Cl5 111.3(6) . . ?
Cl6 C56 H56A 109.4 . . ?
Cl5 C56 H56A 109.4 . . ?
Cl6 C56 H56B 109.4 . . ?
Cl5 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
Cl1 C57 Cl2 110.8(6) . . ?
Cl1 C57 H57A 109.5 . . ?
Cl2 C57 H57A 109.5 . . ?
Cl1 C57 H57B 109.5 . . ?
Cl2 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
Cl4 C58 Cl3 112.6(6) . . ?
Cl4 C58 H58A 109.1 . . ?
Cl3 C58 H58A 109.1 . . ?
Cl4 C58 H58B 109.1 . . ?
Cl3 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
F1 B1 F4 110.0(8) . . ?
F1 B1 F2 108.8(9) . . ?
F4 B1 F2 110.4(8) . . ?
F1 B1 F3 109.5(9) . . ?
F4 B1 F3 111.1(9) . . ?
F2 B1 F3 107.0(9) . . ?
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 C3 1.719(7) . ?
Fe1 P3 2.2026(19) . ?
Fe1 P4 2.247(2) . ?
Fe1 S1 2.252(2) . ?
Fe1 S2 2.2590(18) . ?
Fe1 Fe2 2.5528(13) . ?
Fe2 N1 1.695(6) . ?
Fe2 P2 2.237(2) . ?
Fe2 P1 2.253(2) . ?
Fe2 S1 2.2732(19) . ?
Fe2 S2 2.279(2) . ?
Cl1 C57 1.722(10) . ?
Cl2 C57 1.781(10) . ?
Cl3 C58 1.766(11) . ?
Cl4 C58 1.727(10) . ?
Cl5 C56 1.768(12) . ?
Cl6 C56 1.712(10) . ?
S1 C1 1.821(7) . ?
S2 C2 1.832(7) . ?
P1 C18 1.809(7) . ?
P1 C4 1.821(7) . ?
P1 C24 1.833(7) . ?
P2 C12 1.812(7) . ?
P2 C5 1.820(7) . ?
P2 C6 1.826(8) . ?
P3 C32 1.819(7) . ?
P3 C38 1.834(7) . ?
P3 C30 1.835(8) . ?
P4 C50 1.826(7) . ?
P4 C44 1.826(7) . ?
P4 C31 1.832(7) . ?
F1 B1 1.341(11) . ?
F2 B1 1.364(12) . ?
F3 B1 1.371(12) . ?
F4 B1 1.352(11) . ?
O1 N1 1.152(7) . ?
O2 C3 1.168(7) . ?
C1 C2 1.508(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.338(10) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.373(11) . ?
C6 C11 1.400(10) . ?
C7 C8 1.402(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.362(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.346(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.396(10) . ?
C12 C13 1.397(10) . ?
C13 C14 1.386(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(10) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.394(10) . ?
C18 C19 1.434(10) . ?
C19 C20 1.390(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.357(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(10) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(10) . ?
C24 C29 1.401(10) . ?
C25 C26 1.393(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.405(11) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.353(10) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.403(10) . ?
C32 C37 1.421(10) . ?
C33 C34 1.392(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.358(11) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.388(10) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.383(10) . ?
C38 C43 1.417(9) . ?
C39 C40 1.370(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.390(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(10) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C49 1.388(11) . ?
C44 C45 1.407(10) . ?
C45 C46 1.368(10) . ?
C45 H45A 0.9500 . ?
C46 C47 1.372(12) . ?
C46 H46A 0.9500 . ?
C47 C48 1.342(14) . ?
C47 H47A 0.9500 . ?
C48 C49 1.408(12) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C55 1.390(10) . ?
C50 C51 1.396(9) . ?
C51 C52 1.383(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.397(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.367(11) . ?
C53 H53A 0.9500 . ?
C54 C55 1.385(10) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
