#------------------------------------------------------------------------------
#$Date: 2018-01-26 10:30:02 +0100 (vie 26 de ene de 2018) $
#$Revision: 205752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005865.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_7005865
loop_
_publ_author_name
'Adam, Fatima I.'
'Hogarth, Graeme'
'Richards, Idris'
'Sanchez, Benjamin E.'
_publ_section_title
;
 Models of the iron-only hydrogenase: structural studies of chelating
 diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2495
_journal_page_last               2498
_journal_paper_doi               10.1039/b706123b
_journal_year                    2007
_chemical_formula_sum            'C48 H45 Fe2 O4 P3 S2'
_chemical_formula_weight         954.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.707(2)
_cell_length_b                   16.7698(14)
_cell_length_c                   11.2147(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4458.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                7859
_reflns_number_total             10394
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b706123b.txt
_cod_data_source_block           str0484
_cod_depositor_comments
;

2017-12-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         477.28
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'C24 H22.50 Fe O2 P1.50 S'
_cod_database_code               7005865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.281217(18) 0.08125(3) 0.31540(4) 0.02306(11) Uani 1 1 d . . .
Fe2 Fe 0.355138(16) 0.10869(2) 0.47891(4) 0.01598(10) Uani 1 1 d . . .
P1 P 0.38141(3) 0.11483(5) 0.66824(7) 0.01780(18) Uani 1 1 d . . .
P2 P 0.41926(3) 0.19988(5) 0.43028(7) 0.01731(17) Uani 1 1 d . . .
P3 P 0.58429(4) 0.27422(6) 0.68327(8) 0.0291(2) Uani 1 1 d . . .
S1 S 0.28823(3) 0.01392(4) 0.48910(7) 0.02065(17) Uani 1 1 d . . .
S2 S 0.28271(3) 0.19135(5) 0.43279(7) 0.02146(18) Uani 1 1 d . . .
O1 O 0.15957(11) 0.05940(17) 0.2831(3) 0.0556(8) Uani 1 1 d . . .
O2 O 0.33069(14) -0.05674(18) 0.1950(2) 0.0629(9) Uani 1 1 d . . .
O3 O 0.31229(11) 0.17535(16) 0.1060(2) 0.0434(7) Uani 1 1 d . . .
O4 O 0.43173(9) -0.01974(13) 0.4162(2) 0.0287(5) Uani 1 1 d . . .
C1 C 0.20707(15) 0.0684(2) 0.2924(3) 0.0333(9) Uani 1 1 d . . .
C2 C 0.31132(17) -0.0033(2) 0.2433(3) 0.0379(10) Uani 1 1 d . . .
C3 C 0.30033(14) 0.1402(2) 0.1898(3) 0.0287(8) Uani 1 1 d . . .
C4 C 0.40198(13) 0.03287(19) 0.4427(3) 0.0199(7) Uani 1 1 d . . .
C5 C 0.22986(13) 0.03865(19) 0.5886(3) 0.0252(8) Uani 1 1 d . . .
H5A H 0.1942 0.0256 0.5472 0.030 Uiso 1 1 calc R . .
H5B H 0.2324 0.0037 0.6595 0.030 Uiso 1 1 calc R . .
C6 C 0.22637(14) 0.12389(19) 0.6312(3) 0.0261(8) Uani 1 1 d . . .
H6A H 0.2602 0.1356 0.6797 0.031 Uiso 1 1 calc R . .
H6B H 0.1930 0.1292 0.6838 0.031 Uiso 1 1 calc R . .
C7 C 0.22210(12) 0.1857(2) 0.5331(3) 0.0288(8) Uani 1 1 d . . .
H7A H 0.2167 0.2387 0.5704 0.035 Uiso 1 1 calc R . .
H7B H 0.1881 0.1742 0.4850 0.035 Uiso 1 1 calc R . .
C8 C 0.45760(12) 0.09610(18) 0.6829(3) 0.0210(7) Uani 1 1 d . . .
H8A H 0.4667 0.0947 0.7691 0.025 Uiso 1 1 calc R . .
H8B H 0.4653 0.0422 0.6507 0.025 Uiso 1 1 calc R . .
C9 C 0.49945(12) 0.15550(18) 0.6219(3) 0.0194(7) Uani 1 1 d . . .
C10 C 0.46990(12) 0.22254(18) 0.5506(3) 0.0196(7) Uani 1 1 d . . .
H10A H 0.5000 0.2559 0.5151 0.023 Uiso 1 1 calc R . .
H10B H 0.4499 0.2565 0.6092 0.023 Uiso 1 1 calc R . .
C11 C 0.53229(13) 0.1974(2) 0.7247(3) 0.0256(8) Uani 1 1 d . . .
H11A H 0.5521 0.1558 0.7711 0.031 Uiso 1 1 calc R . .
H11B H 0.5043 0.2224 0.7786 0.031 Uiso 1 1 calc R . .
C12 C 0.54014(14) 0.10909(19) 0.5422(3) 0.0287(8) Uani 1 1 d . . .
H12A H 0.5582 0.0667 0.5888 0.043 Uiso 1 1 calc R . .
H12B H 0.5691 0.1453 0.5112 0.043 Uiso 1 1 calc R . .
H12C H 0.5193 0.0855 0.4756 0.043 Uiso 1 1 calc R . .
C13 C 0.35227(13) 0.0369(2) 0.7640(3) 0.0225(7) Uani 1 1 d . . .
C14 C 0.36373(14) -0.0438(2) 0.7358(3) 0.0292(8) Uani 1 1 d . . .
H14A H 0.3893 -0.0563 0.6733 0.035 Uiso 1 1 calc R . .
C15 C 0.33782(16) -0.1042(2) 0.7988(4) 0.0390(10) Uani 1 1 d . . .
H15A H 0.3459 -0.1581 0.7793 0.047 Uiso 1 1 calc R . .
C16 C 0.30063(16) -0.0878(2) 0.8890(3) 0.0425(10) Uani 1 1 d . . .
H16A H 0.2826 -0.1300 0.9308 0.051 Uiso 1 1 calc R . .
C17 C 0.28970(14) -0.0094(2) 0.9185(3) 0.0338(9) Uani 1 1 d . . .
H17A H 0.2643 0.0024 0.9815 0.041 Uiso 1 1 calc R . .
C18 C 0.31546(14) 0.0520(2) 0.8569(3) 0.0282(8) Uani 1 1 d . . .
H18A H 0.3077 0.1056 0.8788 0.034 Uiso 1 1 calc R . .
C19 C 0.37004(13) 0.2054(2) 0.7585(3) 0.0238(8) Uani 1 1 d . . .
C20 C 0.33704(14) 0.2675(2) 0.7139(3) 0.0295(8) Uani 1 1 d . . .
H20A H 0.3203 0.2630 0.6372 0.035 Uiso 1 1 calc R . .
C21 C 0.32856(16) 0.3357(2) 0.7810(4) 0.0437(10) Uani 1 1 d . . .
H21A H 0.3054 0.3772 0.7508 0.052 Uiso 1 1 calc R . .
C22 C 0.35340(17) 0.3438(2) 0.8908(4) 0.0453(11) Uani 1 1 d . . .
H22A H 0.3478 0.3912 0.9356 0.054 Uiso 1 1 calc R . .
C23 C 0.38635(16) 0.2834(2) 0.9367(3) 0.0382(10) Uani 1 1 d . . .
H23A H 0.4034 0.2889 1.0129 0.046 Uiso 1 1 calc R . .
C24 C 0.39440(14) 0.2147(2) 0.8702(3) 0.0288(8) Uani 1 1 d . . .
H24A H 0.4171 0.1731 0.9018 0.035 Uiso 1 1 calc R . .
C25 C 0.39503(12) 0.30134(18) 0.3959(3) 0.0186(7) Uani 1 1 d . . .
C26 C 0.39593(15) 0.36404(19) 0.4734(3) 0.0333(8) Uani 1 1 d . . .
H26A H 0.4108 0.3565 0.5512 0.040 Uiso 1 1 calc R . .
C27 C 0.37561(16) 0.4384(2) 0.4410(3) 0.0414(10) Uani 1 1 d . . .
H27A H 0.3769 0.4813 0.4963 0.050 Uiso 1 1 calc R . .
C28 C 0.35366(14) 0.4503(2) 0.3294(3) 0.0358(9) Uani 1 1 d . . .
H28A H 0.3397 0.5014 0.3075 0.043 Uiso 1 1 calc R . .
C29 C 0.35192(15) 0.3889(2) 0.2499(3) 0.0339(9) Uani 1 1 d . . .
H29A H 0.3365 0.3968 0.1726 0.041 Uiso 1 1 calc R . .
C30 C 0.37266(14) 0.3149(2) 0.2823(3) 0.0275(8) Uani 1 1 d . . .
H30A H 0.3717 0.2725 0.2263 0.033 Uiso 1 1 calc R . .
C31 C 0.46376(12) 0.18479(18) 0.2978(3) 0.0207(7) Uani 1 1 d . . .
C32 C 0.45241(14) 0.12577(19) 0.2148(3) 0.0241(8) Uani 1 1 d . . .
H32A H 0.4226 0.0892 0.2297 0.029 Uiso 1 1 calc R . .
C33 C 0.48332(15) 0.1186(2) 0.1106(3) 0.0311(9) Uani 1 1 d . . .
H33A H 0.4747 0.0778 0.0548 0.037 Uiso 1 1 calc R . .
C34 C 0.52696(16) 0.1715(2) 0.0884(3) 0.0377(10) Uani 1 1 d . . .
H34A H 0.5489 0.1667 0.0179 0.045 Uiso 1 1 calc R . .
C35 C 0.53830(15) 0.2316(2) 0.1703(4) 0.0408(10) Uani 1 1 d . . .
H35A H 0.5677 0.2687 0.1550 0.049 Uiso 1 1 calc R . .
C36 C 0.50743(14) 0.2375(2) 0.2726(3) 0.0341(9) Uani 1 1 d . . .
H36A H 0.5160 0.2786 0.3280 0.041 Uiso 1 1 calc R . .
C37 C 0.54349(14) 0.3677(2) 0.6787(3) 0.0296(8) Uani 1 1 d . . .
C38 C 0.49870(15) 0.3876(2) 0.7502(3) 0.0386(9) Uani 1 1 d . . .
H38A H 0.4860 0.3504 0.8082 0.046 Uiso 1 1 calc R . .
C39 C 0.47152(18) 0.4601(3) 0.7404(4) 0.0490(11) Uani 1 1 d . . .
H39A H 0.4404 0.4723 0.7907 0.059 Uiso 1 1 calc R . .
C40 C 0.48966(19) 0.5141(2) 0.6580(4) 0.0510(12) Uani 1 1 d . . .
H40A H 0.4714 0.5643 0.6519 0.061 Uiso 1 1 calc R . .
C41 C 0.53362(18) 0.4969(3) 0.5844(4) 0.0518(12) Uani 1 1 d . . .
H41A H 0.5460 0.5350 0.5274 0.062 Uiso 1 1 calc R . .
C42 C 0.56048(15) 0.4232(2) 0.5931(4) 0.0410(10) Uani 1 1 d . . .
H42A H 0.5906 0.4107 0.5404 0.049 Uiso 1 1 calc R . .
C43 C 0.61931(13) 0.2815(2) 0.8293(3) 0.0275(8) Uani 1 1 d . . .
C44 C 0.65482(16) 0.2191(3) 0.8606(4) 0.0558(13) Uani 1 1 d . . .
H44A H 0.6591 0.1752 0.8079 0.067 Uiso 1 1 calc R . .
C45 C 0.68422(16) 0.2198(3) 0.9675(4) 0.0595(13) Uani 1 1 d . . .
H45A H 0.7076 0.1759 0.9880 0.071 Uiso 1 1 calc R . .
C46 C 0.67984(15) 0.2830(2) 1.0435(4) 0.0419(10) Uani 1 1 d . . .
H46A H 0.6999 0.2834 1.1168 0.050 Uiso 1 1 calc R . .
C47 C 0.64580(16) 0.3464(2) 1.0122(3) 0.0382(10) Uani 1 1 d . . .
H47A H 0.6430 0.3913 1.0634 0.046 Uiso 1 1 calc R . .
C48 C 0.61582(15) 0.3448(2) 0.9071(3) 0.0319(9) Uani 1 1 d . . .
H48A H 0.5921 0.3885 0.8878 0.038 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C2 88.93(16) . . ?
C3 Fe1 C1 101.71(15) . . ?
C2 Fe1 C1 103.43(17) . . ?
C3 Fe1 S1 160.39(11) . . ?
C2 Fe1 S1 87.92(11) . . ?
C1 Fe1 S1 97.85(11) . . ?
C3 Fe1 S2 90.18(11) . . ?
C2 Fe1 S2 154.85(13) . . ?
C1 Fe1 S2 101.37(12) . . ?
S1 Fe1 S2 84.56(3) . . ?
C3 Fe1 Fe2 106.90(10) . . ?
C2 Fe1 Fe2 101.10(12) . . ?
C1 Fe1 Fe2 142.35(11) . . ?
S1 Fe1 Fe2 54.93(2) . . ?
S2 Fe1 Fe2 55.33(2) . . ?
C4 Fe2 P1 94.51(10) . . ?
C4 Fe2 P2 90.51(10) . . ?
P1 Fe2 P2 90.62(3) . . ?
C4 Fe2 S1 86.88(10) . . ?
P1 Fe2 S1 100.52(3) . . ?
P2 Fe2 S1 168.72(4) . . ?
C4 Fe2 S2 151.51(10) . . ?
P1 Fe2 S2 113.78(3) . . ?
P2 Fe2 S2 92.37(3) . . ?
S1 Fe2 S2 84.81(3) . . ?
C4 Fe2 Fe1 97.91(10) . . ?
P1 Fe2 Fe1 151.80(3) . . ?
P2 Fe2 Fe1 114.39(3) . . ?
S1 Fe2 Fe1 55.28(3) . . ?
S2 Fe2 Fe1 55.38(3) . . ?
C13 P1 C8 101.32(14) . . ?
C13 P1 C19 102.19(15) . . ?
C8 P1 C19 103.58(14) . . ?
C13 P1 Fe2 115.08(10) . . ?
C8 P1 Fe2 110.71(11) . . ?
C19 P1 Fe2 121.54(11) . . ?
C25 P2 C31 97.90(13) . . ?
C25 P2 C10 99.56(14) . . ?
C31 P2 C10 104.22(13) . . ?
C25 P2 Fe2 118.33(10) . . ?
C31 P2 Fe2 119.70(10) . . ?
C10 P2 Fe2 114.01(10) . . ?
C43 P3 C11 97.13(15) . . ?
C43 P3 C37 101.82(15) . . ?
C11 P3 C37 104.49(15) . . ?
C5 S1 Fe2 113.91(11) . . ?
C5 S1 Fe1 110.97(11) . . ?
Fe2 S1 Fe1 69.79(3) . . ?
C7 S2 Fe2 115.07(11) . . ?
C7 S2 Fe1 107.64(12) . . ?
Fe2 S2 Fe1 69.29(3) . . ?
O1 C1 Fe1 176.9(3) . . ?
O2 C2 Fe1 178.6(3) . . ?
O3 C3 Fe1 177.1(3) . . ?
O4 C4 Fe2 177.3(3) . . ?
C6 C5 S1 116.7(2) . . ?
C5 C6 C7 115.0(3) . . ?
C6 C7 S2 115.5(2) . . ?
C9 C8 P1 118.3(2) . . ?
C12 C9 C10 110.7(3) . . ?
C12 C9 C11 110.3(3) . . ?
C10 C9 C11 106.3(2) . . ?
C12 C9 C8 109.4(3) . . ?
C10 C9 C8 113.7(2) . . ?
C11 C9 C8 106.3(2) . . ?
C9 C10 P2 121.5(2) . . ?
C9 C11 P3 117.6(2) . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 P1 123.4(3) . . ?
C14 C13 P1 118.6(2) . . ?
C15 C14 C13 120.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 119.2(3) . . ?
C16 C17 C18 120.5(3) . . ?
C17 C18 C13 121.2(3) . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 P1 121.8(3) . . ?
C20 C19 P1 120.0(3) . . ?
C21 C20 C19 120.2(3) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C24 119.2(4) . . ?
C23 C24 C19 121.4(4) . . ?
C26 C25 C30 117.4(3) . . ?
C26 C25 P2 125.1(2) . . ?
C30 C25 P2 117.4(2) . . ?
C25 C26 C27 121.5(3) . . ?
C28 C27 C26 120.2(3) . . ?
C29 C28 C27 119.9(3) . . ?
C28 C29 C30 119.7(3) . . ?
C29 C30 C25 121.3(3) . . ?
C32 C31 C36 117.5(3) . . ?
C32 C31 P2 122.0(2) . . ?
C36 C31 P2 120.2(2) . . ?
C33 C32 C31 121.7(3) . . ?
C32 C33 C34 119.5(3) . . ?
C33 C34 C35 119.3(3) . . ?
C36 C35 C34 120.3(3) . . ?
C35 C36 C31 121.6(3) . . ?
C38 C37 C42 117.5(3) . . ?
C38 C37 P3 126.7(3) . . ?
C42 C37 P3 115.8(3) . . ?
C37 C38 C39 122.0(4) . . ?
C40 C39 C38 119.4(4) . . ?
C41 C40 C39 120.8(4) . . ?
C40 C41 C42 119.7(4) . . ?
C41 C42 C37 120.5(4) . . ?
C48 C43 C44 117.2(3) . . ?
C48 C43 P3 126.1(3) . . ?
C44 C43 P3 116.7(3) . . ?
C45 C44 C43 121.2(4) . . ?
C46 C45 C44 120.5(4) . . ?
C45 C46 C47 119.0(4) . . ?
C48 C47 C46 120.3(4) . . ?
C47 C48 C43 121.8(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 C3 1.779(4) . ?
Fe1 C2 1.782(4) . ?
Fe1 C1 1.790(4) . ?
Fe1 S1 2.2578(9) . ?
Fe1 S2 2.2679(9) . ?
Fe1 Fe2 2.5778(6) . ?
Fe2 C4 1.736(3) . ?
Fe2 P1 2.2152(9) . ?
Fe2 P2 2.2241(9) . ?
Fe2 S1 2.2483(8) . ?
Fe2 S2 2.2665(9) . ?
P1 C13 1.828(3) . ?
P1 C8 1.841(3) . ?
P1 C19 1.845(3) . ?
P2 C25 1.837(3) . ?
P2 C31 1.839(3) . ?
P2 C10 1.846(3) . ?
P3 C43 1.840(4) . ?
P3 C11 1.842(3) . ?
P3 C37 1.842(4) . ?
S1 C5 1.826(3) . ?
S2 C7 1.827(3) . ?
O1 C1 1.141(4) . ?
O2 C2 1.143(4) . ?
O3 C3 1.145(4) . ?
O4 C4 1.168(3) . ?
C5 C6 1.509(4) . ?
C6 C7 1.515(4) . ?
C8 C9 1.564(4) . ?
C9 C12 1.528(4) . ?
C9 C10 1.547(4) . ?
C9 C11 1.559(4) . ?
C13 C18 1.382(4) . ?
C13 C14 1.415(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.370(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.382(4) . ?
C19 C24 1.389(4) . ?
C19 C20 1.395(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.372(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.385(5) . ?
C25 C26 1.364(4) . ?
C25 C30 1.399(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.370(5) . ?
C28 C29 1.364(5) . ?
C29 C30 1.383(4) . ?
C31 C32 1.385(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.385(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.365(5) . ?
C37 C38 1.372(5) . ?
C37 C42 1.397(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.363(6) . ?
C40 C41 1.360(6) . ?
C41 C42 1.393(5) . ?
C43 C48 1.376(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.386(6) . ?
C45 C46 1.364(5) . ?
C46 C47 1.379(5) . ?
C47 C48 1.376(5) . ?
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
C3 Fe1 Fe2 C4 -91.13(15) . . . . ?
C2 Fe1 Fe2 C4 1.15(16) . . . . ?
C1 Fe1 Fe2 C4 131.1(2) . . . . ?
S1 Fe1 Fe2 C4 80.61(10) . . . . ?
S2 Fe1 Fe2 C4 -169.23(10) . . . . ?
C3 Fe1 Fe2 P1 153.59(13) . . . . ?
C2 Fe1 Fe2 P1 -114.13(14) . . . . ?
C1 Fe1 Fe2 P1 15.8(2) . . . . ?
S1 Fe1 Fe2 P1 -34.67(7) . . . . ?
S2 Fe1 Fe2 P1 75.49(7) . . . . ?
C3 Fe1 Fe2 P2 3.05(12) . . . . ?
C2 Fe1 Fe2 P2 95.32(13) . . . . ?
C1 Fe1 Fe2 P2 -134.77(19) . . . . ?
S1 Fe1 Fe2 P2 174.79(4) . . . . ?
S2 Fe1 Fe2 P2 -75.05(4) . . . . ?
C3 Fe1 Fe2 S1 -171.74(12) . . . . ?
C2 Fe1 Fe2 S1 -79.46(13) . . . . ?
C1 Fe1 Fe2 S1 50.44(19) . . . . ?
S2 Fe1 Fe2 S1 110.16(4) . . . . ?
C3 Fe1 Fe2 S2 78.10(12) . . . . ?
C2 Fe1 Fe2 S2 170.38(13) . . . . ?
C1 Fe1 Fe2 S2 -59.72(19) . . . . ?
S1 Fe1 Fe2 S2 -110.16(4) . . . . ?
C4 Fe2 P1 C13 -78.65(15) . . . . ?
P2 Fe2 P1 C13 -169.21(12) . . . . ?
S1 Fe2 P1 C13 9.01(12) . . . . ?
S2 Fe2 P1 C13 97.93(12) . . . . ?
Fe1 Fe2 P1 C13 37.40(14) . . . . ?
C4 Fe2 P1 C8 35.47(14) . . . . ?
P2 Fe2 P1 C8 -55.09(11) . . . . ?
S1 Fe2 P1 C8 123.12(11) . . . . ?
S2 Fe2 P1 C8 -147.95(11) . . . . ?
Fe1 Fe2 P1 C8 151.52(11) . . . . ?
C4 Fe2 P1 C19 157.24(15) . . . . ?
P2 Fe2 P1 C19 66.68(12) . . . . ?
S1 Fe2 P1 C19 -115.10(12) . . . . ?
S2 Fe2 P1 C19 -26.18(12) . . . . ?
Fe1 Fe2 P1 C19 -86.71(13) . . . . ?
C4 Fe2 P2 C25 159.61(15) . . . . ?
P1 Fe2 P2 C25 -105.88(11) . . . . ?
S1 Fe2 P2 C25 83.1(2) . . . . ?
S2 Fe2 P2 C25 7.96(12) . . . . ?
Fe1 Fe2 P2 C25 60.69(12) . . . . ?
C4 Fe2 P2 C31 40.45(15) . . . . ?
P1 Fe2 P2 C31 134.97(11) . . . . ?
S1 Fe2 P2 C31 -36.0(2) . . . . ?
S2 Fe2 P2 C31 -111.20(11) . . . . ?
Fe1 Fe2 P2 C31 -58.47(11) . . . . ?
C4 Fe2 P2 C10 -83.86(14) . . . . ?
P1 Fe2 P2 C10 10.66(11) . . . . ?
S1 Fe2 P2 C10 -160.33(19) . . . . ?
S2 Fe2 P2 C10 124.49(11) . . . . ?
Fe1 Fe2 P2 C10 177.22(11) . . . . ?
C4 Fe2 S1 C5 153.43(15) . . . . ?
P1 Fe2 S1 C5 59.42(12) . . . . ?
P2 Fe2 S1 C5 -129.7(2) . . . . ?
S2 Fe2 S1 C5 -53.85(12) . . . . ?
Fe1 Fe2 S1 C5 -104.71(12) . . . . ?
C4 Fe2 S1 Fe1 -101.86(10) . . . . ?
P1 Fe2 S1 Fe1 164.13(3) . . . . ?
P2 Fe2 S1 Fe1 -25.03(18) . . . . ?
S2 Fe2 S1 Fe1 50.87(3) . . . . ?
C3 Fe1 S1 C5 132.9(4) . . . . ?
C2 Fe1 S1 C5 -146.14(17) . . . . ?
C1 Fe1 S1 C5 -42.87(17) . . . . ?
S2 Fe1 S1 C5 57.89(12) . . . . ?
Fe2 Fe1 S1 C5 108.75(12) . . . . ?
C3 Fe1 S1 Fe2 24.2(3) . . . . ?
C2 Fe1 S1 Fe2 105.12(13) . . . . ?
C1 Fe1 S1 Fe2 -151.61(12) . . . . ?
S2 Fe1 S1 Fe2 -50.85(3) . . . . ?
C4 Fe2 S2 C7 123.2(2) . . . . ?
P1 Fe2 S2 C7 -49.59(14) . . . . ?
P2 Fe2 S2 C7 -141.31(13) . . . . ?
S1 Fe2 S2 C7 49.63(13) . . . . ?
Fe1 Fe2 S2 C7 100.42(13) . . . . ?
C4 Fe2 S2 Fe1 22.8(2) . . . . ?
P1 Fe2 S2 Fe1 -150.00(3) . . . . ?
P2 Fe2 S2 Fe1 118.27(3) . . . . ?
S1 Fe2 S2 Fe1 -50.78(3) . . . . ?
C3 Fe1 S2 C7 138.64(15) . . . . ?
C2 Fe1 S2 C7 -133.5(3) . . . . ?
C1 Fe1 S2 C7 36.65(16) . . . . ?
S1 Fe1 S2 C7 -60.28(11) . . . . ?
Fe2 Fe1 S2 C7 -110.80(11) . . . . ?
C3 Fe1 S2 Fe2 -110.56(11) . . . . ?
C2 Fe1 S2 Fe2 -22.7(3) . . . . ?
C1 Fe1 S2 Fe2 147.45(11) . . . . ?
S1 Fe1 S2 Fe2 50.52(3) . . . . ?
C3 Fe1 C1 O1 -160(6) . . . . ?
C2 Fe1 C1 O1 108(6) . . . . ?
S1 Fe1 C1 O1 19(6) . . . . ?
S2 Fe1 C1 O1 -67(6) . . . . ?
Fe2 Fe1 C1 O1 -21(7) . . . . ?
C3 Fe1 C2 O2 -13(16) . . . . ?
C1 Fe1 C2 O2 89(16) . . . . ?
S1 Fe1 C2 O2 -173(100) . . . . ?
S2 Fe1 C2 O2 -101(16) . . . . ?
Fe2 Fe1 C2 O2 -120(16) . . . . ?
C2 Fe1 C3 O3 32(6) . . . . ?
C1 Fe1 C3 O3 -71(6) . . . . ?
S1 Fe1 C3 O3 113(6) . . . . ?
S2 Fe1 C3 O3 -173(100) . . . . ?
Fe2 Fe1 C3 O3 133(6) . . . . ?
P1 Fe2 C4 O4 130(6) . . . . ?
P2 Fe2 C4 O4 -139(6) . . . . ?
S1 Fe2 C4 O4 30(6) . . . . ?
S2 Fe2 C4 O4 -43(6) . . . . ?
Fe1 Fe2 C4 O4 -24(6) . . . . ?
Fe2 S1 C5 C6 12.5(3) . . . . ?
Fe1 S1 C5 C6 -64.0(3) . . . . ?
S1 C5 C6 C7 58.1(4) . . . . ?
C5 C6 C7 S2 -63.1(4) . . . . ?
Fe2 S2 C7 C6 -2.8(3) . . . . ?
Fe1 S2 C7 C6 72.1(3) . . . . ?
C13 P1 C8 C9 -174.9(2) . . . . ?
C19 P1 C8 C9 -69.3(3) . . . . ?
Fe2 P1 C8 C9 62.6(2) . . . . ?
P1 C8 C9 C12 -126.7(2) . . . . ?
P1 C8 C9 C10 -2.4(4) . . . . ?
P1 C8 C9 C11 114.2(3) . . . . ?
C12 C9 C10 P2 67.4(3) . . . . ?
C11 C9 C10 P2 -172.8(2) . . . . ?
C8 C9 C10 P2 -56.2(3) . . . . ?
C25 P2 C10 C9 174.2(2) . . . . ?
C31 P2 C10 C9 -85.1(3) . . . . ?
Fe2 P2 C10 C9 47.2(3) . . . . ?
C12 C9 C11 P3 63.2(3) . . . . ?
C10 C9 C11 P3 -56.9(3) . . . . ?
C8 C9 C11 P3 -178.3(2) . . . . ?
C43 P3 C11 C9 -166.8(2) . . . . ?
C37 P3 C11 C9 89.0(3) . . . . ?
C8 P1 C13 C18 125.5(3) . . . . ?
C19 P1 C13 C18 18.8(3) . . . . ?
Fe2 P1 C13 C18 -115.0(3) . . . . ?
C8 P1 C13 C14 -60.4(3) . . . . ?
C19 P1 C13 C14 -167.1(3) . . . . ?
Fe2 P1 C13 C14 59.1(3) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
P1 C13 C14 C15 -173.4(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
P1 C13 C18 C17 172.8(3) . . . . ?
C13 P1 C19 C24 60.9(3) . . . . ?
C8 P1 C19 C24 -44.1(3) . . . . ?
Fe2 P1 C19 C24 -169.2(2) . . . . ?
C13 P1 C19 C20 -120.3(3) . . . . ?
C8 P1 C19 C20 134.7(3) . . . . ?
Fe2 P1 C19 C20 9.6(3) . . . . ?
C24 C19 C20 C21 -0.9(5) . . . . ?
P1 C19 C20 C21 -179.7(3) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
P1 C19 C24 C23 179.0(2) . . . . ?
C31 P2 C25 C26 -131.1(3) . . . . ?
C10 P2 C25 C26 -25.1(3) . . . . ?
Fe2 P2 C25 C26 98.9(3) . . . . ?
C31 P2 C25 C30 50.5(3) . . . . ?
C10 P2 C25 C30 156.5(2) . . . . ?
Fe2 P2 C25 C30 -79.5(3) . . . . ?
C30 C25 C26 C27 -0.1(5) . . . . ?
P2 C25 C26 C27 -178.5(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C26 C25 C30 C29 -0.4(5) . . . . ?
P2 C25 C30 C29 178.1(3) . . . . ?
C25 P2 C31 C32 -117.5(3) . . . . ?
C10 P2 C31 C32 140.5(3) . . . . ?
Fe2 P2 C31 C32 11.6(3) . . . . ?
C25 P2 C31 C36 56.9(3) . . . . ?
C10 P2 C31 C36 -45.1(3) . . . . ?
Fe2 P2 C31 C36 -174.0(2) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
P2 C31 C32 C33 174.8(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
P2 C31 C36 C35 -174.8(3) . . . . ?
C43 P3 C37 C38 -66.8(3) . . . . ?
C11 P3 C37 C38 33.9(3) . . . . ?
C43 P3 C37 C42 113.2(3) . . . . ?
C11 P3 C37 C42 -146.1(3) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
P3 C37 C38 C39 179.0(3) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C41 C42 C37 -1.6(6) . . . . ?
C38 C37 C42 C41 2.0(5) . . . . ?
P3 C37 C42 C41 -178.0(3) . . . . ?
C11 P3 C43 C48 -109.3(3) . . . . ?
C37 P3 C43 C48 -2.8(3) . . . . ?
C11 P3 C43 C44 74.3(3) . . . . ?
C37 P3 C43 C44 -179.3(3) . . . . ?
C48 C43 C44 C45 1.7(6) . . . . ?
P3 C43 C44 C45 178.5(3) . . . . ?
C43 C44 C45 C46 -1.5(7) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C45 C46 C47 C48 1.4(6) . . . . ?
C46 C47 C48 C43 -1.1(5) . . . . ?
C44 C43 C48 C47 -0.4(5) . . . . ?
P3 C43 C48 C47 -176.9(3) . . . . ?
