#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005861.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_7005861
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            'C41 H41 Cl2 Fe2 O3 P3 S2'
_chemical_formula_weight         921.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.7830(10)
_cell_angle_beta                 95.331(2)
_cell_angle_gamma                94.278(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4439(8)
_cell_length_b                   9.6258(9)
_cell_length_c                   22.437(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1992.8(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.917
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0405
_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)+(0.0503P)²+0.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7520
_reflns_number_total             9087
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b706123b.txt
_cod_data_source_block           str0432
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13516(3) 0.76806(3) 0.319378(14) 0.01580(9) Uani 1 1 d . . .
Fe2 Fe 0.08546(4) 0.89030(3) 0.229439(14) 0.01622(9) Uani 1 1 d . . .
P1 P 0.08711(7) 0.68444(6) 0.40143(3) 0.01742(13) Uani 1 1 d . . .
P2 P 0.15237(6) 0.54995(6) 0.27423(3) 0.01711(13) Uani 1 1 d . . .
P3 P 0.03901(6) 0.73007(6) 0.14534(3) 0.01703(13) Uani 1 1 d . . .
S1 S -0.08223(6) 0.75661(6) 0.26652(3) 0.01738(12) Uani 1 1 d . . .
S2 S 0.12665(7) 1.00513(6) 0.32849(3) 0.02051(13) Uani 1 1 d . . .
O1 O 0.43955(19) 0.8259(2) 0.35641(9) 0.0306(4) Uani 1 1 d . . .
O2 O 0.3926(2) 0.9232(2) 0.22207(9) 0.0348(5) Uani 1 1 d . . .
O3 O -0.0007(2) 1.1229(2) 0.17081(9) 0.0398(5) Uani 1 1 d . . .
C1 C 0.3189(3) 0.8001(2) 0.34176(11) 0.0204(5) Uani 1 1 d . . .
C2 C 0.2709(3) 0.9086(3) 0.22498(11) 0.0223(5) Uani 1 1 d . . .
C3 C 0.0273(3) 1.0285(3) 0.19386(11) 0.0230(5) Uani 1 1 d . . .
C4 C -0.2142(3) 0.8682(3) 0.29942(12) 0.0251(5) Uani 1 1 d . . .
H4A H -0.3039 0.8493 0.2716 0.030 Uiso 1 1 calc R . .
H4B H -0.2349 0.8397 0.3383 0.030 Uiso 1 1 calc R . .
C5 C -0.1709(3) 1.0259(3) 0.31130(12) 0.0272(6) Uani 1 1 d . . .
H5A H -0.1530 1.0561 0.2724 0.033 Uiso 1 1 calc R . .
H5B H -0.2505 1.0768 0.3273 0.033 Uiso 1 1 calc R . .
C6 C -0.0390(3) 1.0665(3) 0.35590(11) 0.0266(6) Uani 1 1 d . . .
H6A H -0.0547 1.0280 0.3932 0.032 Uiso 1 1 calc R . .
H6B H -0.0263 1.1710 0.3673 0.032 Uiso 1 1 calc R . .
C7 C 0.1040(3) 0.4903(2) 0.38567(11) 0.0217(5) Uani 1 1 d . . .
H7A H 0.2039 0.4717 0.3966 0.026 Uiso 1 1 calc R . .
H7B H 0.0419 0.4419 0.4105 0.026 Uiso 1 1 calc R . .
C8 C 0.0600(3) 0.4335(2) 0.31817(11) 0.0204(5) Uani 1 1 d . . .
H8A H -0.0447 0.4323 0.3090 0.024 Uiso 1 1 calc R . .
H8B H 0.0868 0.3356 0.3074 0.024 Uiso 1 1 calc R . .
C9 C 0.0676(3) 0.4818(3) 0.19608(11) 0.0206(5) Uani 1 1 d . . .
H9A H 0.0862 0.3813 0.1850 0.025 Uiso 1 1 calc R . .
H9B H -0.0369 0.4848 0.1960 0.025 Uiso 1 1 calc R . .
C10 C 0.1172(3) 0.5612(3) 0.14687(11) 0.0201(5) Uani 1 1 d . . .
H10A H 0.0925 0.4994 0.1067 0.024 Uiso 1 1 calc R . .
H10B H 0.2225 0.5799 0.1535 0.024 Uiso 1 1 calc R . .
C11 C 0.2066(2) 0.7478(3) 0.47113(10) 0.0188(5) Uani 1 1 d . . .
C12 C 0.2650(3) 0.8881(3) 0.48240(11) 0.0242(5) Uani 1 1 d . . .
H12A H 0.2416 0.9476 0.4539 0.029 Uiso 1 1 calc R . .
C13 C 0.3562(3) 0.9422(3) 0.53420(11) 0.0254(5) Uani 1 1 d . . .
H13A H 0.3937 1.0386 0.5415 0.030 Uiso 1 1 calc R . .
C14 C 0.3927(3) 0.8562(3) 0.57547(11) 0.0222(5) Uani 1 1 d . . .
H14A H 0.4577 0.8925 0.6105 0.027 Uiso 1 1 calc R . .
C15 C 0.3343(3) 0.7169(3) 0.56554(11) 0.0248(5) Uani 1 1 d . . .
H15A H 0.3584 0.6580 0.5942 0.030 Uiso 1 1 calc R . .
C16 C 0.2411(3) 0.6628(3) 0.51406(11) 0.0223(5) Uani 1 1 d . . .
H16A H 0.2005 0.5675 0.5079 0.027 Uiso 1 1 calc R . .
C17 C -0.0896(3) 0.6876(2) 0.42977(11) 0.0195(5) Uani 1 1 d . . .
C18 C -0.2103(3) 0.6263(3) 0.39049(11) 0.0217(5) Uani 1 1 d . . .
H18A H -0.1998 0.5861 0.3496 0.026 Uiso 1 1 calc R . .
C19 C -0.3446(3) 0.6236(3) 0.41050(12) 0.0246(5) Uani 1 1 d . . .
H19A H -0.4255 0.5819 0.3833 0.030 Uiso 1 1 calc R . .
C20 C -0.3616(3) 0.6814(3) 0.46998(12) 0.0265(6) Uani 1 1 d . . .
H20A H -0.4538 0.6790 0.4837 0.032 Uiso 1 1 calc R . .
C21 C -0.2434(3) 0.7427(3) 0.50926(12) 0.0272(6) Uani 1 1 d . . .
H21A H -0.2545 0.7820 0.5502 0.033 Uiso 1 1 calc R . .
C22 C -0.1086(3) 0.7471(3) 0.48931(11) 0.0234(5) Uani 1 1 d . . .
H22A H -0.0284 0.7911 0.5165 0.028 Uiso 1 1 calc R . .
C23 C 0.3291(3) 0.4837(3) 0.26948(10) 0.0204(5) Uani 1 1 d . . .
C24 C 0.4356(3) 0.5627(3) 0.24687(11) 0.0241(5) Uani 1 1 d . . .
H24A H 0.4171 0.6520 0.2367 0.029 Uiso 1 1 calc R . .
C25 C 0.5676(3) 0.5126(3) 0.23905(12) 0.0298(6) Uani 1 1 d . . .
H25A H 0.6380 0.5667 0.2228 0.036 Uiso 1 1 calc R . .
C26 C 0.5973(3) 0.3846(3) 0.25468(13) 0.0331(6) Uani 1 1 d . . .
H26A H 0.6881 0.3507 0.2493 0.040 Uiso 1 1 calc R . .
C27 C 0.4947(3) 0.3053(3) 0.27820(13) 0.0334(6) Uani 1 1 d . . .
H27A H 0.5154 0.2176 0.2895 0.040 Uiso 1 1 calc R . .
C28 C 0.3610(3) 0.3544(3) 0.28529(11) 0.0257(5) Uani 1 1 d . . .
H28A H 0.2907 0.2992 0.3011 0.031 Uiso 1 1 calc R . .
C29 C 0.0984(3) 0.7788(3) 0.07578(10) 0.0200(5) Uani 1 1 d . . .
C30 C 0.0038(4) 0.7926(6) 0.02752(16) 0.0719(15) Uani 1 1 d . . .
H30A H -0.0957 0.7739 0.0294 0.086 Uiso 1 1 calc R . .
C31 C 0.0516(4) 0.8337(7) -0.02416(19) 0.0904(19) Uani 1 1 d . . .
H31A H -0.0159 0.8419 -0.0572 0.108 Uiso 1 1 calc R . .
C32 C 0.1923(3) 0.8623(4) -0.02822(13) 0.0389(7) Uani 1 1 d . . .
H32A H 0.2239 0.8913 -0.0636 0.047 Uiso 1 1 calc R . .
C33 C 0.2881(3) 0.8487(4) 0.01921(13) 0.0395(7) Uani 1 1 d . . .
H33A H 0.3875 0.8670 0.0169 0.047 Uiso 1 1 calc R . .
C34 C 0.2406(3) 0.8082(4) 0.07094(13) 0.0397(8) Uani 1 1 d . . .
H34A H 0.3086 0.8007 0.1039 0.048 Uiso 1 1 calc R . .
C35 C -0.1510(3) 0.6762(3) 0.12117(10) 0.0196(5) Uani 1 1 d . . .
C36 C -0.2490(3) 0.7756(3) 0.13237(12) 0.0254(5) Uani 1 1 d . . .
H36A H -0.2172 0.8682 0.1536 0.030 Uiso 1 1 calc R . .
C37 C -0.3931(3) 0.7406(3) 0.11272(13) 0.0312(6) Uani 1 1 d . . .
H37A H -0.4590 0.8099 0.1198 0.037 Uiso 1 1 calc R . .
C38 C -0.4406(3) 0.6062(3) 0.08309(13) 0.0336(6) Uani 1 1 d . . .
H38A H -0.5393 0.5822 0.0701 0.040 Uiso 1 1 calc R . .
C39 C -0.3451(3) 0.5065(3) 0.07225(13) 0.0352(7) Uani 1 1 d . . .
H39A H -0.3784 0.4132 0.0522 0.042 Uiso 1 1 calc R . .
C40 C -0.2004(3) 0.5408(3) 0.09038(12) 0.0282(6) Uani 1 1 d . . .
H40A H -0.1349 0.4717 0.0818 0.034 Uiso 1 1 calc R . .
C41 C 0.3661(4) 0.1912(5) 0.12401(17) 0.0640(11) Uani 1 1 d . . .
H41A H 0.2905 0.1144 0.1244 0.077 Uiso 1 1 calc R . .
H41B H 0.3658 0.2624 0.1614 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.53156(9) 0.12141(10) 0.12418(4) 0.0513(2) Uani 1 1 d . . .
Cl2 Cl 0.32746(11) 0.27003(12) 0.06063(6) 0.0759(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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Fe1 P2 93.26(8) . . ?
C1 Fe1 P1 94.47(8) . . ?
P2 Fe1 P1 88.37(3) . . ?
C1 Fe1 S1 162.54(8) . . ?
P2 Fe1 S1 88.13(2) . . ?
P1 Fe1 S1 102.97(3) . . ?
C1 Fe1 S2 87.99(8) . . ?
P2 Fe1 S2 157.61(3) . . ?
P1 Fe1 S2 113.84(3) . . ?
S1 Fe1 S2 84.24(2) . . ?
C1 Fe1 Fe2 106.46(8) . . ?
P2 Fe1 Fe2 101.66(2) . . ?
P1 Fe1 Fe2 156.05(2) . . ?
S1 Fe1 Fe2 56.328(18) . . ?
S2 Fe1 Fe2 56.820(18) . . ?
C3 Fe2 C2 101.97(12) . . ?
C3 Fe2 P3 93.47(8) . . ?
C2 Fe2 P3 94.58(8) . . ?
C3 Fe2 S1 117.39(9) . . ?
C2 Fe2 S1 140.62(8) . . ?
P3 Fe2 S1 84.90(2) . . ?
C3 Fe2 S2 100.30(8) . . ?
C2 Fe2 S2 88.60(8) . . ?
P3 Fe2 S2 164.92(3) . . ?
S1 Fe2 S2 83.33(2) . . ?
C3 Fe2 Fe1 154.24(8) . . ?
C2 Fe2 Fe1 88.00(8) . . ?
P3 Fe2 Fe1 109.52(2) . . ?
S1 Fe2 Fe1 55.846(18) . . ?
S2 Fe2 Fe1 55.787(19) . . ?
C11 P1 C17 101.93(11) . . ?
C11 P1 C7 103.86(11) . . ?
C17 P1 C7 100.77(11) . . ?
C11 P1 Fe1 117.57(8) . . ?
C17 P1 Fe1 122.77(8) . . ?
C7 P1 Fe1 107.32(8) . . ?
C23 P2 C8 104.10(11) . . ?
C23 P2 C9 100.61(11) . . ?
C8 P2 C9 101.86(11) . . ?
C23 P2 Fe1 119.72(8) . . ?
C8 P2 Fe1 106.59(8) . . ?
C9 P2 Fe1 121.47(8) . . ?
C29 P3 C35 101.09(11) . . ?
C29 P3 C10 101.80(11) . . ?
C35 P3 C10 103.61(11) . . ?
C29 P3 Fe2 116.95(8) . . ?
C35 P3 Fe2 115.42(8) . . ?
C10 P3 Fe2 115.78(8) . . ?
C4 S1 Fe1 118.18(9) . . ?
C4 S1 Fe2 110.07(9) . . ?
Fe1 S1 Fe2 67.83(2) . . ?
C6 S2 Fe1 113.31(9) . . ?
C6 S2 Fe2 110.68(9) . . ?
Fe1 S2 Fe2 67.39(2) . . ?
O1 C1 Fe1 177.7(2) . . ?
O2 C2 Fe2 178.8(2) . . ?
O3 C3 Fe2 175.1(2) . . ?
C5 C4 S1 115.39(18) . . ?
C6 C5 C4 112.5(2) . . ?
C5 C6 S2 115.23(17) . . ?
C8 C7 P1 109.18(16) . . ?
C7 C8 P2 108.04(16) . . ?
C10 C9 P2 115.67(17) . . ?
C9 C10 P3 114.16(16) . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 P1 118.42(18) . . ?
C16 C11 P1 123.24(18) . . ?
C13 C12 C11 121.2(2) . . ?
C12 C13 C14 120.0(2) . . ?
C13 C14 C15 119.7(2) . . ?
C14 C15 C16 120.4(2) . . ?
C15 C16 C11 120.3(2) . . ?
C22 C17 C18 118.3(2) . . ?
C22 C17 P1 122.67(19) . . ?
C18 C17 P1 119.04(18) . . ?
C19 C18 C17 120.8(2) . . ?
C18 C19 C20 120.3(2) . . ?
C21 C20 C19 119.5(2) . . ?
C20 C21 C22 120.4(2) . . ?
C21 C22 C17 120.6(2) . . ?
C28 C23 C24 118.0(2) . . ?
C28 C23 P2 122.9(2) . . ?
C24 C23 P2 119.05(18) . . ?
C25 C24 C23 121.0(2) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 120.0(3) . . ?
C26 C27 C28 119.9(3) . . ?
C27 C28 C23 120.8(3) . . ?
C30 C29 C34 117.2(2) . . ?
C30 C29 P3 122.0(2) . . ?
C34 C29 P3 120.77(19) . . ?
C29 C30 C31 120.8(3) . . ?
C32 C31 C30 121.2(3) . . ?
C31 C32 C33 118.9(3) . . ?
C32 C33 C34 120.0(3) . . ?
C29 C34 C33 121.8(3) . . ?
C36 C35 C40 118.6(2) . . ?
C36 C35 P3 118.75(19) . . ?
C40 C35 P3 122.6(2) . . ?
C35 C36 C37 120.5(2) . . ?
C38 C37 C36 120.2(3) . . ?
C37 C38 C39 119.9(3) . . ?
C38 C39 C40 120.6(3) . . ?
C39 C40 C35 120.2(3) . . ?
Cl2 C41 Cl1 112.1(2) . . ?
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 1.750(3) . ?
Fe1 P2 2.1953(7) . ?
Fe1 P1 2.2016(7) . ?
Fe1 S1 2.2589(7) . ?
Fe1 S2 2.2644(7) . ?
Fe1 Fe2 2.5279(5) . ?
Fe2 C3 1.760(3) . ?
Fe2 C2 1.761(3) . ?
Fe2 P3 2.2109(7) . ?
Fe2 S1 2.2718(7) . ?
Fe2 S2 2.2918(7) . ?
P1 C11 1.827(2) . ?
P1 C17 1.841(3) . ?
P1 C7 1.863(2) . ?
P2 C23 1.836(2) . ?
P2 C8 1.838(2) . ?
P2 C9 1.848(2) . ?
P3 C29 1.828(2) . ?
P3 C35 1.835(2) . ?
P3 C10 1.839(2) . ?
S1 C4 1.831(2) . ?
S2 C6 1.835(3) . ?
O1 C1 1.153(3) . ?
O2 C2 1.156(3) . ?
O3 C3 1.155(3) . ?
C4 C5 1.515(4) . ?
C5 C6 1.506(4) . ?
C7 C8 1.528(3) . ?
C9 C10 1.534(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.380(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.385(3) . ?
C17 C22 1.394(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.384(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.388(4) . ?
C23 C28 1.397(3) . ?
C23 C24 1.400(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.378(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.394(4) . ?
C29 C30 1.369(4) . ?
C29 C34 1.370(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.351(5) . ?
C32 C33 1.361(4) . ?
C33 C34 1.387(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.392(4) . ?
C36 C37 1.390(4) . ?
C37 C38 1.371(4) . ?
C38 C39 1.373(4) . ?
C39 C40 1.388(4) . ?
C41 Cl2 1.744(4) . ?
C41 Cl1 1.747(4) . ?
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
C1 Fe1 Fe2 C3 -100.5(2) . . . . ?
P2 Fe1 Fe2 C3 162.5(2) . . . . ?
P1 Fe1 Fe2 C3 49.4(2) . . . . ?
S1 Fe1 Fe2 C3 82.7(2) . . . . ?
S2 Fe1 Fe2 C3 -24.2(2) . . . . ?
C1 Fe1 Fe2 C2 13.37(11) . . . . ?
P2 Fe1 Fe2 C2 -83.61(8) . . . . ?
P1 Fe1 Fe2 C2 163.26(10) . . . . ?
S1 Fe1 Fe2 C2 -163.39(8) . . . . ?
S2 Fe1 Fe2 C2 89.66(8) . . . . ?
C1 Fe1 Fe2 P3 107.52(8) . . . . ?
P2 Fe1 Fe2 P3 10.55(3) . . . . ?
P1 Fe1 Fe2 P3 -102.58(6) . . . . ?
S1 Fe1 Fe2 P3 -69.23(3) . . . . ?
S2 Fe1 Fe2 P3 -176.18(3) . . . . ?
C1 Fe1 Fe2 S1 176.76(8) . . . . ?
P2 Fe1 Fe2 S1 79.78(3) . . . . ?
P1 Fe1 Fe2 S1 -33.35(6) . . . . ?
S2 Fe1 Fe2 S1 -106.94(3) . . . . ?
C1 Fe1 Fe2 S2 -76.30(8) . . . . ?
P2 Fe1 Fe2 S2 -173.27(3) . . . . ?
P1 Fe1 Fe2 S2 73.59(6) . . . . ?
S1 Fe1 Fe2 S2 106.94(3) . . . . ?
C1 Fe1 P1 C11 27.65(12) . . . . ?
P2 Fe1 P1 C11 120.79(9) . . . . ?
S1 Fe1 P1 C11 -151.50(9) . . . . ?
S2 Fe1 P1 C11 -62.12(10) . . . . ?
Fe2 Fe1 P1 C11 -123.50(10) . . . . ?
C1 Fe1 P1 C17 155.49(12) . . . . ?
P2 Fe1 P1 C17 -111.37(10) . . . . ?
S1 Fe1 P1 C17 -23.66(10) . . . . ?
S2 Fe1 P1 C17 65.71(10) . . . . ?
Fe2 Fe1 P1 C17 4.34(12) . . . . ?
C1 Fe1 P1 C7 -88.82(12) . . . . ?
P2 Fe1 P1 C7 4.32(9) . . . . ?
S1 Fe1 P1 C7 92.03(9) . . . . ?
S2 Fe1 P1 C7 -178.59(9) . . . . ?
Fe2 Fe1 P1 C7 120.03(10) . . . . ?
C1 Fe1 P2 C23 -4.19(12) . . . . ?
P1 Fe1 P2 C23 -98.57(9) . . . . ?
S1 Fe1 P2 C23 158.39(9) . . . . ?
S2 Fe1 P2 C23 88.44(11) . . . . ?
Fe2 Fe1 P2 C23 103.36(9) . . . . ?
C1 Fe1 P2 C8 113.37(12) . . . . ?
P1 Fe1 P2 C8 18.99(9) . . . . ?
S1 Fe1 P2 C8 -84.05(9) . . . . ?
S2 Fe1 P2 C8 -154.00(10) . . . . ?
Fe2 Fe1 P2 C8 -139.08(8) . . . . ?
C1 Fe1 P2 C9 -130.92(12) . . . . ?
P1 Fe1 P2 C9 134.70(10) . . . . ?
S1 Fe1 P2 C9 31.66(10) . . . . ?
S2 Fe1 P2 C9 -38.29(13) . . . . ?
Fe2 Fe1 P2 C9 -23.37(10) . . . . ?
C3 Fe2 P3 C29 45.92(12) . . . . ?
C2 Fe2 P3 C29 -56.39(12) . . . . ?
S1 Fe2 P3 C29 163.13(9) . . . . ?
S2 Fe2 P3 C29 -158.12(12) . . . . ?
Fe1 Fe2 P3 C29 -145.89(9) . . . . ?
C3 Fe2 P3 C35 -72.79(12) . . . . ?
C2 Fe2 P3 C35 -175.11(12) . . . . ?
S1 Fe2 P3 C35 44.42(9) . . . . ?
S2 Fe2 P3 C35 83.16(14) . . . . ?
Fe1 Fe2 P3 C35 95.39(9) . . . . ?
C3 Fe2 P3 C10 165.94(12) . . . . ?
C2 Fe2 P3 C10 63.63(12) . . . . ?
S1 Fe2 P3 C10 -76.85(9) . . . . ?
S2 Fe2 P3 C10 -38.10(15) . . . . ?
Fe1 Fe2 P3 C10 -25.87(9) . . . . ?
C1 Fe1 S1 C4 -112.1(3) . . . . ?
P2 Fe1 S1 C4 152.99(10) . . . . ?
P1 Fe1 S1 C4 65.10(10) . . . . ?
S2 Fe1 S1 C4 -48.08(10) . . . . ?
Fe2 Fe1 S1 C4 -101.66(10) . . . . ?
C1 Fe1 S1 Fe2 -10.4(3) . . . . ?
P2 Fe1 S1 Fe2 -105.34(2) . . . . ?
P1 Fe1 S1 Fe2 166.76(2) . . . . ?
S2 Fe1 S1 Fe2 53.58(2) . . . . ?
C3 Fe2 S1 C4 -37.76(13) . . . . ?
C2 Fe2 S1 C4 139.96(15) . . . . ?
P3 Fe2 S1 C4 -129.03(9) . . . . ?
S2 Fe2 S1 C4 60.41(9) . . . . ?
Fe1 Fe2 S1 C4 113.20(9) . . . . ?
C3 Fe2 S1 Fe1 -150.96(9) . . . . ?
C2 Fe2 S1 Fe1 26.76(13) . . . . ?
P3 Fe2 S1 Fe1 117.77(2) . . . . ?
S2 Fe2 S1 Fe1 -52.79(2) . . . . ?
C1 Fe1 S2 C6 -145.08(12) . . . . ?
P2 Fe1 S2 C6 121.25(11) . . . . ?
P1 Fe1 S2 C6 -51.09(10) . . . . ?
S1 Fe1 S2 C6 50.57(9) . . . . ?
Fe2 Fe1 S2 C6 103.72(9) . . . . ?
C1 Fe1 S2 Fe2 111.20(8) . . . . ?
P2 Fe1 S2 Fe2 17.53(8) . . . . ?
P1 Fe1 S2 Fe2 -154.80(3) . . . . ?
S1 Fe1 S2 Fe2 -53.14(2) . . . . ?
C3 Fe2 S2 C6 62.04(13) . . . . ?
C2 Fe2 S2 C6 163.94(12) . . . . ?
P3 Fe2 S2 C6 -93.55(14) . . . . ?
S1 Fe2 S2 C6 -54.67(9) . . . . ?
Fe1 Fe2 S2 C6 -107.52(9) . . . . ?
C3 Fe2 S2 Fe1 169.56(9) . . . . ?
C2 Fe2 S2 Fe1 -88.54(8) . . . . ?
P3 Fe2 S2 Fe1 13.97(11) . . . . ?
S1 Fe2 S2 Fe1 52.85(2) . . . . ?
P2 Fe1 C1 O1 151(6) . . . . ?
P1 Fe1 C1 O1 -120(6) . . . . ?
S1 Fe1 C1 O1 57(6) . . . . ?
S2 Fe1 C1 O1 -7(6) . . . . ?
Fe2 Fe1 C1 O1 48(6) . . . . ?
C3 Fe2 C2 O2 29(10) . . . . ?
P3 Fe2 C2 O2 123(10) . . . . ?
S1 Fe2 C2 O2 -149(10) . . . . ?
S2 Fe2 C2 O2 -71(10) . . . . ?
Fe1 Fe2 C2 O2 -127(10) . . . . ?
C2 Fe2 C3 O3 -13(3) . . . . ?
P3 Fe2 C3 O3 -108(3) . . . . ?
S1 Fe2 C3 O3 166(3) . . . . ?
S2 Fe2 C3 O3 78(3) . . . . ?
Fe1 Fe2 C3 O3 98(3) . . . . ?
Fe1 S1 C4 C5 59.7(2) . . . . ?
Fe2 S1 C4 C5 -15.2(2) . . . . ?
S1 C4 C5 C6 -61.2(3) . . . . ?
C4 C5 C6 S2 68.2(3) . . . . ?
Fe1 S2 C6 C5 -70.5(2) . . . . ?
Fe2 S2 C6 C5 2.9(2) . . . . ?
C11 P1 C7 C8 -157.57(17) . . . . ?
C17 P1 C7 C8 97.14(18) . . . . ?
Fe1 P1 C7 C8 -32.39(18) . . . . ?
P1 C7 C8 P2 48.2(2) . . . . ?
C23 P2 C8 C7 83.58(18) . . . . ?
C9 P2 C8 C7 -172.14(17) . . . . ?
Fe1 P2 C8 C7 -43.88(18) . . . . ?
C23 P2 C9 C10 -75.29(19) . . . . ?
C8 P2 C9 C10 177.70(18) . . . . ?
Fe1 P2 C9 C10 59.6(2) . . . . ?
P2 C9 C10 P3 -77.6(2) . . . . ?
C29 P3 C10 C9 -171.62(17) . . . . ?
C35 P3 C10 C9 -66.98(19) . . . . ?
Fe2 P3 C10 C9 60.42(19) . . . . ?
C17 P1 C11 C12 -101.5(2) . . . . ?
C7 P1 C11 C12 154.1(2) . . . . ?
Fe1 P1 C11 C12 35.8(2) . . . . ?
C17 P1 C11 C16 77.8(2) . . . . ?
C7 P1 C11 C16 -26.6(2) . . . . ?
Fe1 P1 C11 C16 -144.97(19) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
P1 C11 C12 C13 -179.9(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C12 C11 C16 C15 -1.8(4) . . . . ?
P1 C11 C16 C15 179.0(2) . . . . ?
C11 P1 C17 C22 8.2(2) . . . . ?
C7 P1 C17 C22 115.0(2) . . . . ?
Fe1 P1 C17 C22 -126.13(18) . . . . ?
C11 P1 C17 C18 -170.94(19) . . . . ?
C7 P1 C17 C18 -64.1(2) . . . . ?
Fe1 P1 C17 C18 54.7(2) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
P1 C17 C18 C19 178.49(18) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C17 -1.2(4) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
P1 C17 C22 C21 -177.76(19) . . . . ?
C8 P2 C23 C28 12.4(2) . . . . ?
C9 P2 C23 C28 -92.8(2) . . . . ?
Fe1 P2 C23 C28 131.25(19) . . . . ?
C8 P2 C23 C24 -170.14(19) . . . . ?
C9 P2 C23 C24 84.6(2) . . . . ?
Fe1 P2 C23 C24 -51.3(2) . . . . ?
C28 C23 C24 C25 1.5(4) . . . . ?
P2 C23 C24 C25 -176.07(19) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
P2 C23 C28 C27 176.9(2) . . . . ?
C35 P3 C29 C30 11.3(3) . . . . ?
C10 P3 C29 C30 117.9(3) . . . . ?
Fe2 P3 C29 C30 -114.9(3) . . . . ?
C35 P3 C29 C34 -171.2(2) . . . . ?
C10 P3 C29 C34 -64.6(3) . . . . ?
Fe2 P3 C29 C34 62.6(3) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
P3 C29 C30 C31 178.1(4) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
P3 C29 C34 C33 -178.4(3) . . . . ?
C32 C33 C34 C29 1.0(5) . . . . ?
C29 P3 C35 C36 -93.9(2) . . . . ?
C10 P3 C35 C36 160.90(19) . . . . ?
Fe2 P3 C35 C36 33.3(2) . . . . ?
C29 P3 C35 C40 84.1(2) . . . . ?
C10 P3 C35 C40 -21.1(2) . . . . ?
Fe2 P3 C35 C40 -148.74(19) . . . . ?
C40 C35 C36 C37 -0.6(4) . . . . ?
P3 C35 C36 C37 177.5(2) . . . . ?
C35 C36 C37 C38 1.4(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C35 1.6(4) . . . . ?
C36 C35 C40 C39 -0.9(4) . . . . ?
P3 C35 C40 C39 -178.9(2) . . . . ?
