#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105844.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_7105844
loop_
_publ_author_name
'Sondes Lounissi'
'Jean-Francois Capon'
'Frederic Gloaguen'
'Fatma Matoussi'
'Francois Petillon'
'Philippe Schollhammer'
'Jean Talarmin'
_publ_section_title
;
 Diiron species containing a cyclic PPh2NPh2 diphosphine related to the
 [FeFe]H2ases active site
;
_journal_name_full               Chem.Commun.
_journal_page_first              878
_journal_paper_doi               10.1039/c0cc03295f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C35 H34 Fe2 N2 O4 P2 S2), C H2 Cl2'
_chemical_formula_sum            'C71 H70 Cl2 Fe4 N4 O8 P4 S4'
_chemical_formula_weight         1653.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-08-05T12:46:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.409(6)
_cell_angle_beta                 99.559(6)
_cell_angle_gamma                99.746(6)
_cell_formula_units_Z            1
_cell_length_a                   10.6550(7)
_cell_length_b                   12.7551(9)
_cell_length_c                   14.3432(10)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.37
_cell_volume                     1825.5(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method
;
4 stepped omega-scans over 115 deg. with kappa -79 deg. (chi -58.3 deg.),
phi 0, 90, 180, 270 deg.
step 1 deg., exposure time 150 s
detector distance 50 mm
detector angle 30 deg.
;
_diffrn_orient_matrix_UB_11      0.0041803657
_diffrn_orient_matrix_UB_12      -0.0314982644
_diffrn_orient_matrix_UB_13      0.0347330827
_diffrn_orient_matrix_UB_21      -0.0094035129
_diffrn_orient_matrix_UB_22      0.0447207814
_diffrn_orient_matrix_UB_23      0.036099453
_diffrn_orient_matrix_UB_31      -0.0683786769
_diffrn_orient_matrix_UB_32      -0.020903518
_diffrn_orient_matrix_UB_33      -0.0141132402
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14161
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
tip of blade, main axis [1 0 0], main faces {0 1 0}, {0 0 1}
;
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4835
_reflns_number_total             7431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03295F.TXT
_cod_data_source_block           sl85-a0
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105844
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
C1 C 0.3736(5) 0.8535(4) 0.3739(4) 0.0261(11) Uani 1 1 d U . .
C2 C 0.5759(5) 0.6606(5) 0.1131(4) 0.0361(13) Uani 1 1 d U . .
C3 C 0.6002(5) 0.8773(5) 0.1598(4) 0.0312(12) Uani 1 1 d U . .
C4 C 0.6144(5) 0.7925(5) 0.3068(4) 0.0332(12) Uani 1 1 d U . .
C5 C 0.2762(5) 0.5307(4) 0.1427(4) 0.0315(12) Uani 1 1 d U . .
H5A H 0.3372 0.4938 0.1089 0.038 Uiso 1 1 calc R . .
H5B H 0.2275 0.4769 0.1708 0.038 Uiso 1 1 calc R . .
C6 C 0.1806(5) 0.5587(4) 0.0673(4) 0.0327(12) Uani 1 1 d U . .
H6A H 0.1177 0.5933 0.1006 0.039 Uiso 1 1 calc R . .
H6B H 0.1309 0.4891 0.0191 0.039 Uiso 1 1 calc R . .
C7 C 0.2406(5) 0.6357(4) 0.0116(4) 0.0297(12) Uani 1 1 d U . .
H7A H 0.1705 0.6447 -0.0387 0.036 Uiso 1 1 calc R . .
H7B H 0.3022 0.6007 -0.023 0.036 Uiso 1 1 calc R . .
C8 C 0.0738(4) 0.8915(4) 0.3592(4) 0.0203(10) Uani 1 1 d U . .
H8A H -0.0164 0.8698 0.3677 0.024 Uiso 1 1 calc R . .
H8B H 0.134 0.896 0.4212 0.024 Uiso 1 1 calc R . .
C9 C 0.2261(4) 1.0498(4) 0.3394(3) 0.0210(10) Uani 1 1 d U . .
H9A H 0.2848 1.051 0.401 0.025 Uiso 1 1 calc R . .
H9B H 0.232 1.1269 0.3354 0.025 Uiso 1 1 calc R . .
C10 C 0.0142(4) 1.0726(4) 0.3784(3) 0.0209(10) Uani 1 1 d U . .
C11 C 0.0662(5) 1.1813(4) 0.4343(3) 0.0208(10) Uani 1 1 d U . .
H11 H 0.158 1.2076 0.4536 0.025 Uiso 1 1 calc R . .
C12 C -0.0152(5) 1.2509(4) 0.4618(4) 0.0255(11) Uani 1 1 d U . .
H12 H 0.0214 1.325 0.4988 0.031 Uiso 1 1 calc R . .
C13 C -0.1483(5) 1.2146(4) 0.4364(4) 0.0322(12) Uani 1 1 d U . .
H13 H -0.2036 1.2631 0.4553 0.039 Uiso 1 1 calc R . .
C14 C -0.2004(5) 1.1065(4) 0.3830(4) 0.0315(12) Uani 1 1 d U . .
H14 H -0.2923 1.0805 0.3661 0.038 Uiso 1 1 calc R . .
C15 C -0.1222(5) 1.0362(4) 0.3539(4) 0.0265(11) Uani 1 1 d U . .
H15 H -0.1603 0.9623 0.3169 0.032 Uiso 1 1 calc R . .
C16 C -0.0110(4) 0.8000(4) 0.1525(4) 0.0234(11) Uani 1 1 d U . .
H16A H -0.066 0.7269 0.1151 0.028 Uiso 1 1 calc R . .
H16B H -0.069 0.848 0.1768 0.028 Uiso 1 1 calc R . .
C17 C 0.1370(4) 0.9594(4) 0.1320(4) 0.0242(11) Uani 1 1 d U . .
H17A H 0.0803 1.0078 0.1582 0.029 Uiso 1 1 calc R . .
H17B H 0.1708 0.9877 0.0803 0.029 Uiso 1 1 calc R . .
C18 C -0.0034(5) 0.8195(4) -0.0127(4) 0.0241(11) Uani 1 1 d U . .
C19 C 0.0730(5) 0.8301(4) -0.0822(4) 0.0304(12) Uani 1 1 d U . .
H19 H 0.1638 0.8615 -0.0608 0.037 Uiso 1 1 calc R . .
C20 C 0.0184(6) 0.7958(4) -0.1808(4) 0.0355(13) Uani 1 1 d U . .
H20 H 0.0715 0.8024 -0.2271 0.043 Uiso 1 1 calc R . .
C21 C -0.1141(6) 0.7515(4) -0.2127(4) 0.0378(13) Uani 1 1 d U . .
H21 H -0.1514 0.7267 -0.281 0.045 Uiso 1 1 calc R . .
C22 C -0.1915(6) 0.7431(4) -0.1466(4) 0.0327(12) Uani 1 1 d U . .
H22 H -0.2826 0.714 -0.1692 0.039 Uiso 1 1 calc R . .
C23 C -0.1373(5) 0.7772(4) -0.0462(4) 0.0266(11) Uani 1 1 d U . .
H23 H -0.1916 0.7717 -0.0005 0.032 Uiso 1 1 calc R . .
C24 C 0.0162(4) 0.6610(4) 0.2846(3) 0.0200(10) Uani 1 1 d U . .
C25 C -0.1206(5) 0.6360(5) 0.2674(4) 0.0349(13) Uani 1 1 d U . .
H25 H -0.1688 0.6829 0.2417 0.042 Uiso 1 1 calc R . .
C26 C -0.1843(6) 0.5444(5) 0.2876(5) 0.0467(16) Uani 1 1 d U . .
H26 H -0.2769 0.5281 0.2753 0.056 Uiso 1 1 calc R . .
C27 C -0.1169(6) 0.4748(5) 0.3256(4) 0.0399(14) Uani 1 1 d U . .
H27 H -0.1623 0.4111 0.3391 0.048 Uiso 1 1 calc R . .
C28 C 0.0175(6) 0.4995(4) 0.3437(4) 0.0347(13) Uani 1 1 d U . .
H28 H 0.0654 0.4535 0.3712 0.042 Uiso 1 1 calc R . .
C29 C 0.0827(5) 0.5912(4) 0.3218(4) 0.0293(12) Uani 1 1 d U . .
H29 H 0.1752 0.6062 0.3328 0.035 Uiso 1 1 calc R . .
C30 C 0.4023(5) 1.0750(4) 0.2135(4) 0.0229(10) Uani 1 1 d U . .
C31 C 0.4234(5) 1.0736(4) 0.1208(4) 0.0331(13) Uani 1 1 d U . .
H31 H 0.3739 1.0156 0.0661 0.04 Uiso 1 1 calc R . .
C32 C 0.5154(5) 1.1552(5) 0.1066(4) 0.0381(14) Uani 1 1 d U . .
H32 H 0.5294 1.1524 0.0425 0.046 Uiso 1 1 calc R . .
C33 C 0.5866(5) 1.2401(5) 0.1843(4) 0.0407(15) Uani 1 1 d U . .
H33 H 0.6495 1.2963 0.1741 0.049 Uiso 1 1 calc R . .
C34 C 0.5668(5) 1.2438(5) 0.2774(5) 0.0442(15) Uani 1 1 d U . .
H34 H 0.6144 1.3036 0.3314 0.053 Uiso 1 1 calc R . .
C35 C 0.4772(5) 1.1598(5) 0.2922(4) 0.0327(13) Uani 1 1 d U . .
H35 H 0.467 1.1606 0.3569 0.039 Uiso 1 1 calc R . .
N1 N 0.0921(4) 1.0006(3) 0.3400(3) 0.0230(9) Uani 1 1 d U . .
N2 N 0.0582(4) 0.8476(3) 0.0878(3) 0.0222(9) Uani 1 1 d U . .
O1 O 0.4184(4) 0.8795(3) 0.4568(3) 0.0387(9) Uani 1 1 d U . .
O2 O 0.6211(4) 0.5976(4) 0.0662(3) 0.0589(13) Uani 1 1 d U . .
O3 O 0.6606(4) 0.9487(4) 0.1393(3) 0.0467(11) Uani 1 1 d U . .
O4 O 0.6787(4) 0.8117(4) 0.3845(3) 0.0524(12) Uani 1 1 d U . .
P1 P 0.10358(12) 0.78404(10) 0.25906(9) 0.0188(3) Uani 1 1 d U . .
P2 P 0.27738(12) 0.96884(10) 0.23299(9) 0.0199(3) Uani 1 1 d U . .
S1 S 0.37188(12) 0.64749(10) 0.24355(9) 0.0242(3) Uani 1 1 d U . .
S2 S 0.32720(11) 0.77258(10) 0.09000(9) 0.0211(3) Uani 1 1 d U . .
Fe1 Fe 0.30771(6) 0.80764(5) 0.24695(5) 0.01856(18) Uani 1 1 d U . .
Fe2 Fe 0.51123(6) 0.76102(6) 0.18804(5) 0.02277(19) Uani 1 1 d U . .
C36 C 0.4914(17) 0.564(2) 0.4617(18) 0.135(8) Uiso 0.5 1 d PDU . .
H36A H 0.4892 0.5433 0.3905 0.162 Uiso 0.5 1 calc PR . .
H36B H 0.483 0.6419 0.4793 0.162 Uiso 0.5 1 calc PR . .
Cl1 Cl 0.6324(14) 0.5616(10) 0.5155(11) 0.216(3) Uiso 0.5 1 d PDU . .
Cl2 Cl 0.3605(14) 0.4904(11) 0.4777(11) 0.216(3) Uiso 0.5 1 d PDU . .
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 0 '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 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.03
0 1 0 0.015
0 0 1 0.03
0 0 -1 0.035
-1 0 1 0.05
1 0 0 0.06
-1 1 -1 0.045
-1 -1 1 0.05
0 1 -1 0.035
0 -1 1 0.045
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
O1 C1 Fe1 177.2(5) . . ?
O2 C2 Fe2 178.0(5) . . ?
O3 C3 Fe2 176.7(5) . . ?
O4 C4 Fe2 178.3(5) . . ?
C6 C5 S1 115.7(4) . . ?
C6 C5 H5A 108.4 . . ?
S1 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
S1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 115.4(4) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 S2 113.9(4) . . ?
C6 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 P1 112.6(3) . . ?
N1 C8 H8A 109.1 . . ?
P1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
P1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 P2 109.8(3) . . ?
N1 C9 H9A 109.7 . . ?
P2 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
P2 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C15 117.9(4) . . ?
C11 C10 N1 122.9(4) . . ?
C15 C10 N1 119.0(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N2 C16 P1 111.7(3) . . ?
N2 C16 H16A 109.3 . . ?
P1 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
P1 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 P2 114.0(3) . . ?
N2 C17 H17A 108.8 . . ?
P2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
P2 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
C23 C18 C19 118.3(5) . . ?
C23 C18 N2 122.5(4) . . ?
C19 C18 N2 119.2(4) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.1(5) . . ?
C22 C23 H23 120 . . ?
C18 C23 H23 120 . . ?
C29 C24 C25 118.3(4) . . ?
C29 C24 P1 120.9(4) . . ?
C25 C24 P1 120.8(4) . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.2(5) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C35 118.2(5) . . ?
C31 C30 P2 121.4(4) . . ?
C35 C30 P2 120.4(4) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.7(5) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C10 N1 C9 117.5(4) . . ?
C10 N1 C8 117.3(4) . . ?
C9 N1 C8 115.0(4) . . ?
C18 N2 C16 117.5(4) . . ?
C18 N2 C17 117.9(4) . . ?
C16 N2 C17 115.1(4) . . ?
C24 P1 C8 99.4(2) . . ?
C24 P1 C16 103.1(2) . . ?
C8 P1 C16 100.1(2) . . ?
C24 P1 Fe1 123.07(16) . . ?
C8 P1 Fe1 113.12(16) . . ?
C16 P1 Fe1 114.78(15) . . ?
C30 P2 C9 100.8(2) . . ?
C30 P2 C17 101.5(2) . . ?
C9 P2 C17 100.5(2) . . ?
C30 P2 Fe1 124.07(15) . . ?
C9 P2 Fe1 113.70(16) . . ?
C17 P2 Fe1 113.07(16) . . ?
C5 S1 Fe1 114.19(18) . . ?
C5 S1 Fe2 110.65(18) . . ?
Fe1 S1 Fe2 69.17(4) . . ?
C7 S2 Fe1 115.60(17) . . ?
C7 S2 Fe2 110.66(17) . . ?
Fe1 S2 Fe2 69.41(4) . . ?
C1 Fe1 P2 94.81(17) . . ?
C1 Fe1 P1 95.88(16) . . ?
P2 Fe1 P1 82.41(5) . . ?
C1 Fe1 S2 152.19(16) . . ?
P2 Fe1 S2 86.42(5) . . ?
P1 Fe1 S2 111.79(5) . . ?
C1 Fe1 S1 89.42(17) . . ?
P2 Fe1 S1 167.95(5) . . ?
P1 Fe1 S1 108.42(5) . . ?
S2 Fe1 S1 84.61(5) . . ?
C1 Fe1 Fe2 98.92(16) . . ?
P2 Fe1 Fe2 112.46(4) . . ?
P1 Fe1 Fe2 157.87(5) . . ?
S2 Fe1 Fe2 55.67(4) . . ?
S1 Fe1 Fe2 55.64(4) . . ?
C2 Fe2 C4 104.4(3) . . ?
C2 Fe2 C3 95.6(3) . . ?
C4 Fe2 C3 92.4(2) . . ?
C2 Fe2 S2 104.95(18) . . ?
C4 Fe2 S2 150.15(17) . . ?
C3 Fe2 S2 90.23(17) . . ?
C2 Fe2 S1 99.39(19) . . ?
C4 Fe2 S1 85.96(17) . . ?
C3 Fe2 S1 164.83(18) . . ?
S2 Fe2 S1 83.87(5) . . ?
C2 Fe2 Fe1 145.95(18) . . ?
C4 Fe2 Fe1 96.58(17) . . ?
C3 Fe2 Fe1 110.18(17) . . ?
S2 Fe2 Fe1 54.92(4) . . ?
S1 Fe2 Fe1 55.20(4) . . ?
Cl1 C36 Cl2 122.2(18) . . ?
Cl1 C36 H36A 106.8 . . ?
Cl2 C36 H36A 106.8 . . ?
Cl1 C36 H36B 106.8 . . ?
Cl2 C36 H36B 106.8 . . ?
H36A C36 H36B 106.6 . . ?
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
C1 O1 1.153(6) . ?
C1 Fe1 1.759(5) . ?
C2 O2 1.148(6) . ?
C2 Fe2 1.782(6) . ?
C3 O3 1.149(6) . ?
C3 Fe2 1.786(6) . ?
C4 O4 1.154(6) . ?
C4 Fe2 1.784(6) . ?
C5 C6 1.507(7) . ?
C5 S1 1.830(5) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.527(7) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 S2 1.834(5) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N1 1.468(6) . ?
C8 P1 1.851(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 N1 1.461(6) . ?
C9 P2 1.853(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.397(7) . ?
C10 C15 1.406(7) . ?
C10 N1 1.418(6) . ?
C11 C12 1.381(6) . ?
C11 H11 0.95 . ?
C12 C13 1.373(7) . ?
C12 H12 0.95 . ?
C13 C14 1.380(7) . ?
C13 H13 0.95 . ?
C14 C15 1.366(7) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N2 1.452(6) . ?
C16 P1 1.864(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N2 1.462(6) . ?
C17 P2 1.868(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C23 1.396(7) . ?
C18 C19 1.404(7) . ?
C18 N2 1.416(6) . ?
C19 C20 1.372(7) . ?
C19 H19 0.95 . ?
C20 C21 1.385(8) . ?
C20 H20 0.95 . ?
C21 C22 1.366(8) . ?
C21 H21 0.95 . ?
C22 C23 1.395(7) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C29 1.374(7) . ?
C24 C25 1.405(7) . ?
C24 P1 1.830(5) . ?
C25 C26 1.366(7) . ?
C25 H25 0.95 . ?
C26 C27 1.382(8) . ?
C26 H26 0.95 . ?
C27 C28 1.379(7) . ?
C27 H27 0.95 . ?
C28 C29 1.384(7) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.381(7) . ?
C30 C35 1.387(7) . ?
C30 P2 1.836(5) . ?
C31 C32 1.381(7) . ?
C31 H31 0.95 . ?
C32 C33 1.368(8) . ?
C32 H32 0.95 . ?
C33 C34 1.377(8) . ?
C33 H33 0.95 . ?
C34 C35 1.389(7) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
P1 Fe1 2.1862(13) . ?
P2 Fe1 2.1833(14) . ?
S1 Fe1 2.2540(14) . ?
S1 Fe2 2.2660(14) . ?
S2 Fe1 2.2428(14) . ?
S2 Fe2 2.2633(14) . ?
Fe1 Fe2 2.5655(9) . ?
C36 Cl1 1.578(16) . ?
C36 Cl2 1.626(16) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
