#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007516.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_7007516
loop_
_publ_author_name
'Ekström, Jesper'
'Abrahamsson, Maria'
'Olson, Carol'
'Bergquist, Jonas'
'Kaynak, Filiz B.'
'Eriksson, Lars'
'Sun, Licheng'
'Becker, Hans-Christian'
'Akermark, Björn'
'Hammarström, Leif'
'Ott, Sascha'
_publ_section_title
;
 Bio-inspired, side-on attachment of a ruthenium photosensitizer to an
 iron hydrogenase active site model.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4599
_journal_page_last               4606
_journal_paper_doi               10.1039/b606659c
_journal_year                    2006
_chemical_formula_sum            'C47 H42 Br2 Fe2 O5 P2 S2'
_chemical_formula_weight         1084.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.750(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3219(9)
_cell_length_b                   22.8707(16)
_cell_length_c                   22.4947(17)
_cell_measurement_reflns_used    32469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      3.68
_cell_volume                     4762.6(7)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.798
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type
'Xcalibur-3 kappa-diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       'ω scans at different φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.3943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32469
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.38
_diffrn_reflns_theta_min         3.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         14784
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.3178
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3150
_reflns_number_total             14784
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b606659c.txt
_cod_data_source_block           run1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.81134(12) 0.13799(5) 0.37537(4) 0.0387(3) Uani 1 1 d . . .
Fe2 Fe 0.89556(11) 0.11324(4) 0.27607(4) 0.0367(3) Uani 1 1 d . . .
S1 S 0.8282(2) 0.20469(8) 0.30138(8) 0.0427(5) Uani 1 1 d . . .
C11 C 0.5347(8) 0.1298(4) 0.2579(3) 0.053(2) Uani 1 1 d . . .
H11A H 0.5500 0.1269 0.2161 0.064 Uiso 1 1 calc R . .
H11B H 0.4426 0.1115 0.2622 0.064 Uiso 1 1 calc R . .
C12 C 0.5244(9) 0.1939(4) 0.2737(3) 0.060(2) Uani 1 1 d . . .
H12A H 0.4394 0.2103 0.2506 0.072 Uiso 1 1 calc R . .
H12B H 0.5111 0.1971 0.3157 0.072 Uiso 1 1 calc R . .
C13 C 0.6532(9) 0.2298(4) 0.2625(3) 0.055(2) Uani 1 1 d . . .
H13A H 0.6372 0.2697 0.2746 0.066 Uiso 1 1 calc R . .
H13B H 0.6598 0.2301 0.2198 0.066 Uiso 1 1 calc R . .
S2 S 0.6750(2) 0.08828(9) 0.30164(9) 0.0452(5) Uani 1 1 d . . .
C1 C 0.8574(9) 0.0693(4) 0.4083(4) 0.049(2) Uani 1 1 d . . .
O1 O 0.8899(7) 0.0239(3) 0.4264(3) 0.0722(19) Uani 1 1 d . . .
C2 C 1.0743(9) 0.1393(3) 0.2838(3) 0.042(2) Uani 1 1 d . . .
O2 O 1.1891(7) 0.1599(3) 0.2921(3) 0.0756(19) Uani 1 1 d . . .
C3 C 0.9516(9) 0.0430(4) 0.2902(3) 0.048(2) Uani 1 1 d . . .
O3 O 0.9922(7) -0.0053(3) 0.3000(3) 0.078(2) Uani 1 1 d . . .
C4 C 0.9673(10) 0.1720(4) 0.4115(4) 0.055(2) Uani 1 1 d . . .
O4 O 1.0676(8) 0.1948(3) 0.4343(3) 0.081(2) Uani 1 1 d . . .
P1 P 0.6668(2) 0.16629(9) 0.44375(8) 0.0414(5) Uani 1 1 d . . .
C21 C 0.7616(9) 0.1727(4) 0.5205(3) 0.046(2) Uani 1 1 d . . .
C22 C 0.7372(10) 0.2187(4) 0.5583(4) 0.063(3) Uani 1 1 d . . .
H22 H 0.6732 0.2483 0.5446 0.075 Uiso 1 1 calc R . .
C23 C 0.8057(13) 0.2212(5) 0.6154(5) 0.091(4) Uani 1 1 d . . .
H23 H 0.7922 0.2532 0.6396 0.109 Uiso 1 1 calc R . .
C24 C 0.8907(12) 0.1782(6) 0.6359(4) 0.076(3) Uani 1 1 d . . .
H24 H 0.9306 0.1785 0.6757 0.092 Uiso 1 1 calc R . .
C25 C 0.9217(11) 0.1331(5) 0.5999(5) 0.085(3) Uani 1 1 d . . .
H25 H 0.9894 0.1050 0.6142 0.103 Uiso 1 1 calc R . .
C26 C 0.8535(11) 0.1291(4) 0.5430(4) 0.065(3) Uani 1 1 d . . .
H26 H 0.8692 0.0968 0.5194 0.079 Uiso 1 1 calc R . .
C31 C 0.5138(9) 0.1185(3) 0.4554(3) 0.044(2) Uani 1 1 d . . .
C32 C 0.4190(10) 0.1013(4) 0.4081(4) 0.067(3) Uani 1 1 d . . .
H32 H 0.4349 0.1130 0.3699 0.081 Uiso 1 1 calc R . .
C33 C 0.2995(10) 0.0668(4) 0.4147(4) 0.070(3) Uani 1 1 d . . .
H33 H 0.2350 0.0574 0.3814 0.084 Uiso 1 1 calc R . .
C34 C 0.2766(11) 0.0472(4) 0.4685(5) 0.077(3) Uani 1 1 d . . .
H34 H 0.1982 0.0232 0.4732 0.092 Uiso 1 1 calc R . .
C35 C 0.3743(14) 0.0638(5) 0.5182(5) 0.108(4) Uani 1 1 d . . .
H35 H 0.3580 0.0507 0.5560 0.130 Uiso 1 1 calc R . .
C36 C 0.4937(11) 0.0988(4) 0.5133(4) 0.080(3) Uani 1 1 d . . .
H36 H 0.5576 0.1089 0.5466 0.096 Uiso 1 1 calc R . .
C41 C 0.5822(9) 0.2374(3) 0.4336(3) 0.0415(19) Uani 1 1 d . . .
C42 C 0.6610(9) 0.2829(4) 0.4131(3) 0.054(2) Uani 1 1 d . . .
H42 H 0.7526 0.2755 0.4024 0.065 Uiso 1 1 calc R . .
C43 C 0.6061(11) 0.3390(4) 0.4082(4) 0.068(3) Uani 1 1 d . . .
H43 H 0.6623 0.3691 0.3957 0.081 Uiso 1 1 calc R . .
C44 C 0.4658(10) 0.3507(3) 0.4221(3) 0.053(2) Uani 1 1 d . . .
C45 C 0.3891(10) 0.3062(4) 0.4423(4) 0.062(2) Uani 1 1 d . . .
H45 H 0.2974 0.3135 0.4530 0.075 Uiso 1 1 calc R . .
C46 C 0.4437(10) 0.2508(4) 0.4473(4) 0.058(2) Uani 1 1 d . . .
H46 H 0.3868 0.2210 0.4602 0.069 Uiso 1 1 calc R . .
Br1 Br 0.39769(13) 0.42799(5) 0.41613(6) 0.1007(4) Uani 1 1 d . . .
P2 P 0.8796(2) 0.10742(8) 0.17579(8) 0.0369(5) Uani 1 1 d . . .
C51 C 0.8158(9) 0.1734(3) 0.1353(3) 0.0384(19) Uani 1 1 d . . .
C52 C 0.6865(10) 0.1757(4) 0.0973(3) 0.050(2) Uani 1 1 d . . .
H52 H 0.6284 0.1426 0.0921 0.060 Uiso 1 1 calc R . .
C53 C 0.6446(10) 0.2263(4) 0.0677(4) 0.059(2) Uani 1 1 d . . .
H53 H 0.5589 0.2279 0.0421 0.071 Uiso 1 1 calc R . .
C54 C 0.7322(13) 0.2750(4) 0.0768(4) 0.070(3) Uani 1 1 d . . .
H54 H 0.7047 0.3093 0.0564 0.084 Uiso 1 1 calc R . .
C55 C 0.8591(11) 0.2743(4) 0.1150(4) 0.055(2) Uani 1 1 d . . .
H55 H 0.9173 0.3074 0.1205 0.066 Uiso 1 1 calc R . .
C56 C 0.8957(8) 0.2238(3) 0.1444(3) 0.0397(19) Uani 1 1 d . . .
H56 H 0.9785 0.2232 0.1718 0.048 Uiso 1 1 calc R . .
C61 C 1.0574(8) 0.0956(3) 0.1474(3) 0.0383(19) Uani 1 1 d . . .
C62 C 1.0954(9) 0.1220(4) 0.0974(4) 0.062(3) Uani 1 1 d . . .
H62 H 1.0316 0.1478 0.0761 0.075 Uiso 1 1 calc R . .
C63 C 1.2280(11) 0.1109(4) 0.0782(4) 0.071(3) Uani 1 1 d . . .
H63 H 1.2547 0.1301 0.0447 0.085 Uiso 1 1 calc R . .
C64 C 1.3203(9) 0.0715(3) 0.1084(4) 0.046(2) Uani 1 1 d . . .
H64 H 1.4097 0.0638 0.0955 0.055 Uiso 1 1 calc R . .
C65 C 1.2814(9) 0.0443(4) 0.1563(3) 0.054(2) Uani 1 1 d . . .
H65 H 1.3438 0.0175 0.1768 0.064 Uiso 1 1 calc R . .
C66 C 1.1509(9) 0.0554(4) 0.1753(3) 0.049(2) Uani 1 1 d . . .
H66 H 1.1246 0.0352 0.2082 0.058 Uiso 1 1 calc R . .
C71 C 0.7742(8) 0.0476(3) 0.1390(3) 0.0352(18) Uani 1 1 d . . .
C72 C 0.6937(8) 0.0100(3) 0.1699(3) 0.042(2) Uani 1 1 d . . .
H72 H 0.6934 0.0156 0.2109 0.050 Uiso 1 1 calc R . .
C73 C 0.6141(9) -0.0352(3) 0.1427(3) 0.048(2) Uani 1 1 d . . .
H73 H 0.5587 -0.0592 0.1643 0.058 Uiso 1 1 calc R . .
C74 C 0.6188(8) -0.0438(3) 0.0827(4) 0.048(2) Uani 1 1 d . . .
C75 C 0.6936(9) -0.0074(4) 0.0490(3) 0.056(2) Uani 1 1 d . . .
H75 H 0.6911 -0.0132 0.0080 0.067 Uiso 1 1 calc R . .
C76 C 0.7737(9) 0.0387(3) 0.0771(3) 0.053(2) Uani 1 1 d . . .
H76 H 0.8265 0.0633 0.0550 0.064 Uiso 1 1 calc R . .
Br2 Br 0.51092(10) -0.10808(4) 0.04482(4) 0.0652(3) Uani 1 1 d . . .
C81 C 0.6249(18) 0.9001(7) 0.2935(8) 0.189(7) Uiso 1 1 d D . .
H81A H 0.6732 0.8822 0.3295 0.227 Uiso 1 1 calc R . .
H81B H 0.6925 0.9220 0.2725 0.227 Uiso 1 1 calc R . .
C82 C 0.4735(14) 0.9380(6) 0.3045(6) 0.143(5) Uiso 1 1 d D . .
H82A H 0.4660 0.9397 0.3471 0.172 Uiso 1 1 calc R . .
H82B H 0.4830 0.9777 0.2905 0.172 Uiso 1 1 calc R . .
C83 C 0.3222(17) 0.9093(6) 0.2700(7) 0.177(6) Uiso 1 1 d D . .
H83A H 0.2745 0.9391 0.2440 0.212 Uiso 1 1 calc R . .
H83B H 0.2592 0.9003 0.3001 0.212 Uiso 1 1 calc R . .
C84 C 0.3382(18) 0.8453(7) 0.2262(7) 0.186(7) Uiso 1 1 d D . .
H84A H 0.2947 0.8105 0.2411 0.224 Uiso 1 1 calc R . .
H84B H 0.3109 0.8504 0.1836 0.224 Uiso 1 1 calc R . .
O85 O 0.5183(13) 0.8530(5) 0.2489(5) 0.198(5) Uiso 1 1 d 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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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'
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
C4 Fe1 C1 93.0(4) . . ?
C4 Fe1 P1 94.9(3) . . ?
C1 Fe1 P1 96.0(2) . . ?
C4 Fe1 S2 156.7(3) . . ?
C1 Fe1 S2 87.0(3) . . ?
P1 Fe1 S2 108.27(8) . . ?
C4 Fe1 S1 85.3(3) . . ?
C1 Fe1 S1 150.1(2) . . ?
P1 Fe1 S1 113.85(8) . . ?
S2 Fe1 S1 83.24(8) . . ?
C4 Fe1 Fe2 100.5(3) . . ?
C1 Fe1 Fe2 94.9(2) . . ?
P1 Fe1 Fe2 160.58(8) . . ?
S2 Fe1 Fe2 56.35(6) . . ?
S1 Fe1 Fe2 56.39(6) . . ?
C3 Fe2 C2 92.0(4) . . ?
C3 Fe2 P2 96.6(3) . . ?
C2 Fe2 P2 94.0(2) . . ?
C3 Fe2 S2 89.0(3) . . ?
C2 Fe2 S2 159.3(2) . . ?
P2 Fe2 S2 106.50(8) . . ?
C3 Fe2 S1 154.9(3) . . ?
C2 Fe2 S1 87.1(2) . . ?
P2 Fe2 S1 108.54(8) . . ?
S2 Fe2 S1 83.28(8) . . ?
C3 Fe2 Fe1 99.6(2) . . ?
C2 Fe2 Fe1 103.1(2) . . ?
P2 Fe2 Fe1 155.95(7) . . ?
S2 Fe2 Fe1 56.36(6) . . ?
S1 Fe2 Fe1 56.45(6) . . ?
C13 S1 Fe2 114.9(3) . . ?
C13 S1 Fe1 114.9(3) . . ?
Fe2 S1 Fe1 67.16(6) . . ?
C12 C11 S2 116.3(5) . . ?
C12 C11 H11A 108.2 . . ?
S2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
S2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 114.6(7) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 S1 115.5(6) . . ?
C12 C13 H13A 108.4 . . ?
S1 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
S1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C11 S2 Fe2 110.4(3) . . ?
C11 S2 Fe1 116.1(3) . . ?
Fe2 S2 Fe1 67.28(7) . . ?
O1 C1 Fe1 176.0(7) . . ?
O2 C2 Fe2 174.4(7) . . ?
O3 C3 Fe2 179.1(8) . . ?
O4 C4 Fe1 178.8(9) . . ?
C41 P1 C31 102.6(4) . . ?
C41 P1 C21 101.5(4) . . ?
C31 P1 C21 101.9(3) . . ?
C41 P1 Fe1 117.3(3) . . ?
C31 P1 Fe1 117.5(3) . . ?
C21 P1 Fe1 113.6(3) . . ?
C26 C21 C22 117.7(8) . . ?
C26 C21 P1 119.7(6) . . ?
C22 C21 P1 122.5(7) . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.6(10) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.4(9) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.0(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.9(9) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C31 C36 119.0(8) . . ?
C32 C31 P1 120.2(6) . . ?
C36 C31 P1 120.7(6) . . ?
C31 C32 C33 122.5(8) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 118.2(9) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 122.9(9) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C31 117.0(9) . . ?
C35 C36 H36 121.5 . . ?
C31 C36 H36 121.5 . . ?
C42 C41 C46 116.7(7) . . ?
C42 C41 P1 118.5(6) . . ?
C46 C41 P1 124.7(6) . . ?
C43 C42 C41 121.3(8) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.4(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 118.2(8) . . ?
C45 C44 Br1 123.0(7) . . ?
C43 C44 Br1 118.7(7) . . ?
C44 C45 C46 121.3(8) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 122.1(8) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C71 P2 C51 105.5(3) . . ?
C71 P2 C61 100.9(3) . . ?
C51 P2 C61 101.5(3) . . ?
C71 P2 Fe2 117.9(2) . . ?
C51 P2 Fe2 115.5(2) . . ?
C61 P2 Fe2 113.3(2) . . ?
C56 C51 C52 118.3(7) . . ?
C56 C51 P2 118.7(6) . . ?
C52 C51 P2 123.0(6) . . ?
C53 C52 C51 120.4(8) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 118.7(8) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 122.2(8) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C56 C55 C54 117.5(8) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
C55 C56 C51 122.8(8) . . ?
C55 C56 H56 118.6 . . ?
C51 C56 H56 118.6 . . ?
C62 C61 C66 117.6(7) . . ?
C62 C61 P2 123.2(6) . . ?
C66 C61 P2 119.0(5) . . ?
C61 C62 C63 120.5(8) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.9(8) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.6(8) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.4(8) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 121.8(7) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C72 C71 C76 118.0(7) . . ?
C72 C71 P2 122.2(5) . . ?
C76 C71 P2 119.8(6) . . ?
C73 C72 C71 122.7(7) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 118.0(7) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C75 C74 C73 122.3(7) . . ?
C75 C74 Br2 119.6(6) . . ?
C73 C74 Br2 118.1(6) . . ?
C74 C75 C76 119.2(7) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C71 119.7(7) . . ?
C75 C76 H76 120.1 . . ?
C71 C76 H76 120.1 . . ?
C82 C81 O85 88.4(10) . . ?
C82 C81 H81A 113.9 . . ?
O85 C81 H81A 113.9 . . ?
C82 C81 H81B 113.9 . . ?
O85 C81 H81B 113.9 . . ?
H81A C81 H81B 111.1 . . ?
C83 C82 C81 113.8(11) . . ?
C83 C82 H82A 108.8 . . ?
C81 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C81 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C82 C83 C84 117.5(12) . . ?
C82 C83 H83A 107.9 . . ?
C84 C83 H83A 107.9 . . ?
C82 C83 H83B 107.9 . . ?
C84 C83 H83B 107.9 . . ?
H83A C83 H83B 107.2 . . ?
O85 C84 C83 83.8(9) . . ?
O85 C84 H84A 114.7 . . ?
C83 C84 H84A 114.7 . . ?
O85 C84 H84B 114.7 . . ?
C83 C84 H84B 114.7 . . ?
H84A C84 H84B 111.8 . . ?
C84 O85 C81 136.5(11) . . ?
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 C4 1.761(10) . ?
Fe1 C1 1.768(10) . ?
Fe1 P1 2.256(2) . ?
Fe1 S2 2.273(2) . ?
Fe1 S1 2.277(2) . ?
Fe1 Fe2 2.5177(14) . ?
Fe2 C3 1.708(9) . ?
Fe2 C2 1.759(9) . ?
Fe2 P2 2.247(2) . ?
Fe2 S2 2.272(2) . ?
Fe2 S1 2.275(2) . ?
S1 C13 1.850(8) . ?
C11 C12 1.514(11) . ?
C11 S2 1.809(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.499(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 O1 1.144(9) . ?
C2 O2 1.164(8) . ?
C3 O3 1.180(8) . ?
C4 O4 1.138(9) . ?
P1 C41 1.810(8) . ?
P1 C31 1.840(8) . ?
P1 C21 1.851(8) . ?
C21 C26 1.373(11) . ?
C21 C22 1.388(10) . ?
C22 C23 1.366(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.313(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.360(10) . ?
C31 C36 1.410(10) . ?
C32 C33 1.386(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.331(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.408(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.383(10) . ?
C41 C46 1.395(10) . ?
C42 C43 1.381(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.406(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.353(11) . ?
C44 Br1 1.877(8) . ?
C45 C46 1.366(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
P2 C71 1.825(7) . ?
P2 C51 1.826(8) . ?
P2 C61 1.864(7) . ?
C51 C56 1.375(9) . ?
C51 C52 1.394(10) . ?
C52 C53 1.371(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.355(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.359(10) . ?
C61 C66 1.367(10) . ?
C62 C63 1.381(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.330(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.361(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.380(9) . ?
C71 C76 1.407(9) . ?
C72 C73 1.375(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.369(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(10) . ?
C74 Br2 1.923(8) . ?
C75 C76 1.398(10) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.699(15) . ?
C81 O85 1.709(15) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.663(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.781(15) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 O85 1.706(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Fe1 Fe2 C3 94.8(4) . . . . ?
C1 Fe1 Fe2 C3 0.8(4) . . . . ?
P1 Fe1 Fe2 C3 -123.3(4) . . . . ?
S2 Fe1 Fe2 C3 -82.3(3) . . . . ?
S1 Fe1 Fe2 C3 171.9(3) . . . . ?
C4 Fe1 Fe2 C2 0.5(4) . . . . ?
C1 Fe1 Fe2 C2 -93.5(4) . . . . ?
P1 Fe1 Fe2 C2 142.4(3) . . . . ?
S2 Fe1 Fe2 C2 -176.7(3) . . . . ?
S1 Fe1 Fe2 C2 77.5(3) . . . . ?
C4 Fe1 Fe2 P2 -133.7(3) . . . . ?
C1 Fe1 Fe2 P2 132.3(3) . . . . ?
P1 Fe1 Fe2 P2 8.2(3) . . . . ?
S2 Fe1 Fe2 P2 49.19(18) . . . . ?
S1 Fe1 Fe2 P2 -56.63(18) . . . . ?
C4 Fe1 Fe2 S2 177.1(3) . . . . ?
C1 Fe1 Fe2 S2 83.1(3) . . . . ?
P1 Fe1 Fe2 S2 -40.9(2) . . . . ?
S1 Fe1 Fe2 S2 -105.82(9) . . . . ?
C4 Fe1 Fe2 S1 -77.1(3) . . . . ?
C1 Fe1 Fe2 S1 -171.1(3) . . . . ?
P1 Fe1 Fe2 S1 64.9(2) . . . . ?
S2 Fe1 Fe2 S1 105.82(9) . . . . ?
C3 Fe2 S1 C13 -127.1(7) . . . . ?
C2 Fe2 S1 C13 144.3(4) . . . . ?
P2 Fe2 S1 C13 51.0(3) . . . . ?
S2 Fe2 S1 C13 -54.2(3) . . . . ?
Fe1 Fe2 S1 C13 -107.9(3) . . . . ?
C3 Fe2 S1 Fe1 -19.2(6) . . . . ?
C2 Fe2 S1 Fe1 -107.8(2) . . . . ?
P2 Fe2 S1 Fe1 158.96(8) . . . . ?
S2 Fe2 S1 Fe1 53.76(7) . . . . ?
C4 Fe1 S1 C13 -146.1(4) . . . . ?
C1 Fe1 S1 C13 126.0(6) . . . . ?
P1 Fe1 S1 C13 -52.8(3) . . . . ?
S2 Fe1 S1 C13 54.2(3) . . . . ?
Fe2 Fe1 S1 C13 107.9(3) . . . . ?
C4 Fe1 S1 Fe2 105.9(3) . . . . ?
C1 Fe1 S1 Fe2 18.1(5) . . . . ?
P1 Fe1 S1 Fe2 -160.78(8) . . . . ?
S2 Fe1 S1 Fe2 -53.76(7) . . . . ?
S2 C11 C12 C13 64.7(8) . . . . ?
C11 C12 C13 S1 -57.1(8) . . . . ?
Fe2 S1 C13 C12 61.4(6) . . . . ?
Fe1 S1 C13 C12 -13.7(7) . . . . ?
C12 C11 S2 Fe2 -72.4(6) . . . . ?
C12 C11 S2 Fe1 1.5(7) . . . . ?
C3 Fe2 S2 C11 -147.1(4) . . . . ?
C2 Fe2 S2 C11 119.9(8) . . . . ?
P2 Fe2 S2 C11 -50.5(3) . . . . ?
S1 Fe2 S2 C11 56.9(3) . . . . ?
Fe1 Fe2 S2 C11 110.7(3) . . . . ?
C3 Fe2 S2 Fe1 102.2(3) . . . . ?
C2 Fe2 S2 Fe1 9.2(8) . . . . ?
P2 Fe2 S2 Fe1 -161.23(8) . . . . ?
S1 Fe2 S2 Fe1 -53.84(7) . . . . ?
C4 Fe1 S2 C11 -109.6(8) . . . . ?
C1 Fe1 S2 C11 159.7(4) . . . . ?
P1 Fe1 S2 C11 64.3(3) . . . . ?
S1 Fe1 S2 C11 -48.6(3) . . . . ?
Fe2 Fe1 S2 C11 -102.4(3) . . . . ?
C4 Fe1 S2 Fe2 -7.2(7) . . . . ?
C1 Fe1 S2 Fe2 -97.9(3) . . . . ?
P1 Fe1 S2 Fe2 166.73(8) . . . . ?
S1 Fe1 S2 Fe2 53.79(7) . . . . ?
C4 Fe1 C1 O1 -101(12) . . . . ?
P1 Fe1 C1 O1 164(12) . . . . ?
S2 Fe1 C1 O1 55(12) . . . . ?
S1 Fe1 C1 O1 -15(12) . . . . ?
Fe2 Fe1 C1 O1 0(12) . . . . ?
C3 Fe2 C2 O2 -129(8) . . . . ?
P2 Fe2 C2 O2 135(8) . . . . ?
S2 Fe2 C2 O2 -36(8) . . . . ?
S1 Fe2 C2 O2 26(8) . . . . ?
Fe1 Fe2 C2 O2 -28(8) . . . . ?
C2 Fe2 C3 O3 -5(43) . . . . ?
P2 Fe2 C3 O3 89(42) . . . . ?
S2 Fe2 C3 O3 -164(100) . . . . ?
S1 Fe2 C3 O3 -92(42) . . . . ?
Fe1 Fe2 C3 O3 -108(42) . . . . ?
C1 Fe1 C4 O4 168(100) . . . . ?
P1 Fe1 C4 O4 -96(44) . . . . ?
S2 Fe1 C4 O4 78(44) . . . . ?
S1 Fe1 C4 O4 18(44) . . . . ?
Fe2 Fe1 C4 O4 72(44) . . . . ?
C4 Fe1 P1 C41 86.5(4) . . . . ?
C1 Fe1 P1 C41 -179.9(4) . . . . ?
S2 Fe1 P1 C41 -91.1(3) . . . . ?
S1 Fe1 P1 C41 -0.5(3) . . . . ?
Fe2 Fe1 P1 C41 -56.0(4) . . . . ?
C4 Fe1 P1 C31 -150.4(4) . . . . ?
C1 Fe1 P1 C31 -56.8(4) . . . . ?
S2 Fe1 P1 C31 32.0(3) . . . . ?
S1 Fe1 P1 C31 122.6(3) . . . . ?
Fe2 Fe1 P1 C31 67.1(4) . . . . ?
C4 Fe1 P1 C21 -31.6(4) . . . . ?
C1 Fe1 P1 C21 62.0(4) . . . . ?
S2 Fe1 P1 C21 150.8(3) . . . . ?
S1 Fe1 P1 C21 -118.6(3) . . . . ?
Fe2 Fe1 P1 C21 -174.1(3) . . . . ?
C41 P1 C21 C26 -172.8(7) . . . . ?
C31 P1 C21 C26 81.5(7) . . . . ?
Fe1 P1 C21 C26 -46.0(7) . . . . ?
C41 P1 C21 C22 11.1(8) . . . . ?
C31 P1 C21 C22 -94.6(7) . . . . ?
Fe1 P1 C21 C22 137.9(6) . . . . ?
C26 C21 C22 C23 1.8(13) . . . . ?
P1 C21 C22 C23 178.0(7) . . . . ?
C21 C22 C23 C24 -3.2(16) . . . . ?
C22 C23 C24 C25 5.4(18) . . . . ?
C23 C24 C25 C26 -6.2(17) . . . . ?
C24 C25 C26 C21 4.7(15) . . . . ?
C22 C21 C26 C25 -2.6(13) . . . . ?
P1 C21 C26 C25 -178.9(7) . . . . ?
C41 P1 C31 C32 77.6(7) . . . . ?
C21 P1 C31 C32 -177.6(7) . . . . ?
Fe1 P1 C31 C32 -52.7(8) . . . . ?
C41 P1 C31 C36 -102.9(7) . . . . ?
C21 P1 C31 C36 1.9(8) . . . . ?
Fe1 P1 C31 C36 126.8(7) . . . . ?
C36 C31 C32 C33 2.6(14) . . . . ?
P1 C31 C32 C33 -177.9(7) . . . . ?
C31 C32 C33 C34 -2.8(15) . . . . ?
C32 C33 C34 C35 1.8(16) . . . . ?
C33 C34 C35 C36 -1.0(18) . . . . ?
C34 C35 C36 C31 0.8(18) . . . . ?
C32 C31 C36 C35 -1.6(14) . . . . ?
P1 C31 C36 C35 178.9(8) . . . . ?
C31 P1 C41 C42 -168.6(6) . . . . ?
C21 P1 C41 C42 86.2(6) . . . . ?
Fe1 P1 C41 C42 -38.2(7) . . . . ?
C31 P1 C41 C46 14.0(8) . . . . ?
C21 P1 C41 C46 -91.2(7) . . . . ?
Fe1 P1 C41 C46 144.4(6) . . . . ?
C46 C41 C42 C43 1.9(11) . . . . ?
P1 C41 C42 C43 -175.7(6) . . . . ?
C41 C42 C43 C44 -2.3(12) . . . . ?
C42 C43 C44 C45 2.4(13) . . . . ?
C42 C43 C44 Br1 178.8(6) . . . . ?
C43 C44 C45 C46 -2.2(13) . . . . ?
Br1 C44 C45 C46 -178.5(6) . . . . ?
C44 C45 C46 C41 1.9(13) . . . . ?
C42 C41 C46 C45 -1.7(12) . . . . ?
P1 C41 C46 C45 175.7(6) . . . . ?
C3 Fe2 P2 C71 52.2(4) . . . . ?
C2 Fe2 P2 C71 144.7(4) . . . . ?
S2 Fe2 P2 C71 -38.7(3) . . . . ?
S1 Fe2 P2 C71 -127.0(3) . . . . ?
Fe1 Fe2 P2 C71 -79.8(3) . . . . ?
C3 Fe2 P2 C51 178.2(4) . . . . ?
C2 Fe2 P2 C51 -89.3(4) . . . . ?
S2 Fe2 P2 C51 87.3(3) . . . . ?
S1 Fe2 P2 C51 -1.0(3) . . . . ?
Fe1 Fe2 P2 C51 46.3(4) . . . . ?
C3 Fe2 P2 C61 -65.2(4) . . . . ?
C2 Fe2 P2 C61 27.2(4) . . . . ?
S2 Fe2 P2 C61 -156.1(3) . . . . ?
S1 Fe2 P2 C61 115.5(3) . . . . ?
Fe1 Fe2 P2 C61 162.8(3) . . . . ?
C71 P2 C51 C56 -166.3(5) . . . . ?
C61 P2 C51 C56 -61.4(6) . . . . ?
Fe2 P2 C51 C56 61.6(6) . . . . ?
C71 P2 C51 C52 16.4(7) . . . . ?
C61 P2 C51 C52 121.3(6) . . . . ?
Fe2 P2 C51 C52 -115.7(6) . . . . ?
C56 C51 C52 C53 3.1(11) . . . . ?
P2 C51 C52 C53 -179.5(6) . . . . ?
C51 C52 C53 C54 -0.6(12) . . . . ?
C52 C53 C54 C55 -0.8(13) . . . . ?
C53 C54 C55 C56 -0.4(13) . . . . ?
C54 C55 C56 C51 3.1(12) . . . . ?
C52 C51 C56 C55 -4.5(11) . . . . ?
P2 C51 C56 C55 178.1(6) . . . . ?
C71 P2 C61 C62 92.3(8) . . . . ?
C51 P2 C61 C62 -16.1(8) . . . . ?
Fe2 P2 C61 C62 -140.7(7) . . . . ?
C71 P2 C61 C66 -82.8(6) . . . . ?
C51 P2 C61 C66 168.7(6) . . . . ?
Fe2 P2 C61 C66 44.2(7) . . . . ?
C66 C61 C62 C63 -3.9(13) . . . . ?
P2 C61 C62 C63 -179.1(7) . . . . ?
C61 C62 C63 C64 2.2(14) . . . . ?
C62 C63 C64 C65 -0.1(13) . . . . ?
C63 C64 C65 C66 -0.1(13) . . . . ?
C64 C65 C66 C61 -1.7(13) . . . . ?
C62 C61 C66 C65 3.7(12) . . . . ?
P2 C61 C66 C65 179.1(6) . . . . ?
C51 P2 C71 C72 -124.2(6) . . . . ?
C61 P2 C71 C72 130.5(6) . . . . ?
Fe2 P2 C71 C72 6.5(7) . . . . ?
C51 P2 C71 C76 55.9(6) . . . . ?
C61 P2 C71 C76 -49.4(6) . . . . ?
Fe2 P2 C71 C76 -173.3(5) . . . . ?
C76 C71 C72 C73 -0.1(11) . . . . ?
P2 C71 C72 C73 -180.0(6) . . . . ?
C71 C72 C73 C74 1.8(12) . . . . ?
C72 C73 C74 C75 -3.3(12) . . . . ?
C72 C73 C74 Br2 178.6(6) . . . . ?
C73 C74 C75 C76 3.1(13) . . . . ?
Br2 C74 C75 C76 -178.9(6) . . . . ?
C74 C75 C76 C71 -1.2(12) . . . . ?
C72 C71 C76 C75 -0.2(11) . . . . ?
P2 C71 C76 C75 179.7(6) . . . . ?
O85 C81 C82 C83 1.2(14) . . . . ?
C81 C82 C83 C84 -1.0(18) . . . . ?
C82 C83 C84 O85 0.1(14) . . . . ?
C83 C84 O85 C81 1.0(19) . . . . ?
C82 C81 O85 C84 -1.5(19) . . . . ?
