#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005868.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_7005868
loop_
_publ_author_name
'Wang, Fujun'
'Wang, Mei'
'Liu, Xiaoyang'
'Jin, Kun'
'Dong, Weibing'
'Sun, Licheng'
_publ_section_title
;
 Protonation, electrochemical properties and molecular structures of
 halogen-functionalized diiron azadithiolate complexes related to the
 active site of iron-only hydrogenases.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3812
_journal_page_last               3819
_journal_paper_doi               10.1039/b706178a
_journal_year                    2007
_chemical_formula_analytical     'C20 H31 Br Cl2 F6 Fe2 N O4 P3 S2'
_chemical_formula_moiety         'C19 H29 Br Fe2 N O4 P2 S2 ,PF6, CH2Cl2'
_chemical_formula_sum            'C20 H31 Br Cl2 F6 Fe2 N O4 P3 S2'
_chemical_formula_weight         883.00
_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_date             'Jan 15 11:01:24 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.32(3)
_cell_angle_beta                 65.34(3)
_cell_angle_gamma                76.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.621(2)
_cell_length_b                   12.590(3)
_cell_length_c                   13.505(3)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      3.21
_cell_volume                     1743.0(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'Imaging Plate'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17215
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0456
_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)+(0.0474P)²+1.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                5720
_reflns_number_total             7858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706178a.txt
_cod_data_source_block           4FeHFe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1743.1(6)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7005868
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 0.34395(5) 0.26107(4) 0.34890(4) 0.04214(13) Uani 1 1 d . B .
Fe2 Fe 0.32034(5) 0.25472(4) 0.16732(3) 0.03905(13) Uani 1 1 d . . .
S1 S 0.49015(8) 0.16492(7) 0.20791(7) 0.04260(19) Uani 1 1 d . . .
S2 S 0.20172(8) 0.17577(7) 0.33114(6) 0.04101(19) Uani 1 1 d . . .
P1 P 0.48678(11) 0.36723(9) 0.32594(9) 0.0616(3) Uani 1 1 d . . .
P2 P 0.13936(10) 0.36544(8) 0.16631(8) 0.0507(2) Uani 1 1 d . . .
P3 P -0.25860(10) -0.31595(9) 0.23408(9) 0.0553(3) Uani 1 1 d . . .
F1 F -0.1799(3) -0.3059(3) 0.3017(3) 0.1084(11) Uani 1 1 d . A .
F2 F -0.3338(3) -0.3245(3) 0.1628(3) 0.1071(11) Uani 1 1 d . A .
F3 F -0.1290(13) -0.3556(16) 0.1465(13) 0.122(6) Uani 0.60(3) 1 d P A 1
F4 F -0.2650(16) -0.4356(12) 0.2898(18) 0.134(6) Uani 0.60(3) 1 d P A 1
F5 F -0.260(2) -0.1956(12) 0.1878(14) 0.126(6) Uani 0.60(3) 1 d P A 1
F6 F -0.3901(9) -0.2768(16) 0.3297(8) 0.117(5) Uani 0.60(3) 1 d P A 1
F3' F -0.136(3) -0.303(3) 0.1196(18) 0.138(10) Uani 0.40(3) 1 d P A 2
F4' F -0.214(3) -0.4421(14) 0.221(3) 0.129(9) Uani 0.40(3) 1 d P A 2
F5' F -0.300(3) -0.1947(15) 0.238(3) 0.142(12) Uani 0.40(3) 1 d P A 2
F6' F -0.373(3) -0.335(3) 0.3325(15) 0.188(11) Uani 0.40(3) 1 d P A 2
Br1 Br 0.16395(7) -0.24441(5) 0.44749(5) 0.1057(2) Uani 1 1 d . . .
N1 N 0.3695(3) -0.0121(2) 0.2441(2) 0.0414(6) Uani 1 1 d . . .
O3 O 0.4811(3) 0.3840(3) -0.0179(2) 0.0768(9) Uani 1 1 d . . .
O4 O 0.3172(4) 0.1053(2) 0.0256(2) 0.0808(10) Uani 1 1 d . . .
O1 O 0.1361(3) 0.4079(3) 0.5006(2) 0.0769(9) Uani 1 1 d . B .
O2 O 0.3996(4) 0.1103(3) 0.5172(3) 0.0960(12) Uani 1 1 d . B .
C3 C 0.4189(4) 0.3337(3) 0.0544(3) 0.0530(9) Uani 1 1 d . . .
C4 C 0.3178(4) 0.1612(3) 0.0827(3) 0.0518(9) Uani 1 1 d . . .
C1 C 0.2176(4) 0.3506(3) 0.4417(3) 0.0530(9) Uani 1 1 d . . .
C2 C 0.3776(4) 0.1710(3) 0.4523(3) 0.0602(10) Uani 1 1 d . . .
C5 C 0.4837(3) 0.0192(3) 0.2410(3) 0.0455(8) Uani 1 1 d . . .
H5A H 0.5601 -0.0222 0.1862 0.055 Uiso 1 1 calc R . .
H5B H 0.4888 -0.0027 0.3132 0.055 Uiso 1 1 calc R . .
C6 C 0.2541(3) 0.0283(3) 0.3356(3) 0.0449(8) Uani 1 1 d . . .
H6A H 0.2688 0.0038 0.4036 0.054 Uiso 1 1 calc R . .
H6B H 0.1833 -0.0061 0.3400 0.054 Uiso 1 1 calc R . .
C7 C 0.3891(4) -0.1334(3) 0.2484(3) 0.0511(9) Uani 1 1 d . . .
H7A H 0.3821 -0.1648 0.3226 0.061 Uiso 1 1 calc R . .
H7B H 0.4768 -0.1608 0.1960 0.061 Uiso 1 1 calc R . .
C8 C 0.2925(3) -0.1710(3) 0.2215(3) 0.0507(9) Uani 1 1 d . . .
C9 C 0.3037(4) -0.1558(3) 0.1139(3) 0.0630(10) Uani 1 1 d . . .
H9A H 0.3693 -0.1189 0.0609 0.076 Uiso 1 1 calc R . .
C10 C 0.2234(5) -0.1921(4) 0.0815(5) 0.0845(15) Uani 1 1 d . . .
H10A H 0.2340 -0.1814 0.0071 0.101 Uiso 1 1 calc R . .
C11 C 0.1270(5) -0.2445(5) 0.1583(6) 0.0943(18) Uani 1 1 d . . .
H11A H 0.0709 -0.2699 0.1363 0.113 Uiso 1 1 calc R . .
C12 C 0.1112(5) -0.2602(4) 0.2649(5) 0.0874(17) Uani 1 1 d . . .
H12A H 0.0442 -0.2961 0.3173 0.105 Uiso 1 1 calc R . .
C13 C 0.1934(4) -0.2235(3) 0.2962(4) 0.0661(11) Uani 1 1 d . . .
C14 C 0.0423(5) 0.4336(4) 0.2902(3) 0.0793(14) Uani 1 1 d . . .
H14A H -0.0342 0.4799 0.2828 0.119 Uiso 1 1 calc R . .
H14B H 0.0926 0.4790 0.3025 0.119 Uiso 1 1 calc R . .
H14C H 0.0160 0.3787 0.3523 0.119 Uiso 1 1 calc R . .
C15 C 0.0293(5) 0.2984(5) 0.1466(5) 0.0892(15) Uani 1 1 d . . .
H15A H -0.0466 0.3521 0.1472 0.134 Uiso 1 1 calc R . .
H15B H 0.0029 0.2407 0.2057 0.134 Uiso 1 1 calc R . .
H15C H 0.0720 0.2661 0.0762 0.134 Uiso 1 1 calc R . .
C16 C 0.1620(5) 0.4776(4) 0.0615(3) 0.0720(12) Uani 1 1 d . . .
H16A H 0.0781 0.5209 0.0678 0.108 Uiso 1 1 calc R . .
H16B H 0.2064 0.4489 -0.0106 0.108 Uiso 1 1 calc R . .
H16C H 0.2137 0.5241 0.0703 0.108 Uiso 1 1 calc R . .
C17 C 0.4171(12) 0.4893(12) 0.3963(16) 0.110(5) Uani 0.60(2) 1 d PU B 1
H17A H 0.4845 0.5314 0.3823 0.166 Uiso 0.60(2) 1 calc PR B 1
H17B H 0.3758 0.4698 0.4750 0.166 Uiso 0.60(2) 1 calc PR B 1
H17C H 0.3528 0.5336 0.3700 0.166 Uiso 0.60(2) 1 calc PR B 1
C17' C 0.4181(17) 0.5188(11) 0.312(3) 0.112(7) Uani 0.40(2) 1 d PU B 2
H17D H 0.4831 0.5623 0.3014 0.168 Uiso 0.40(2) 1 calc PR B 2
H17E H 0.3420 0.5380 0.3785 0.168 Uiso 0.40(2) 1 calc PR B 2
H17F H 0.3940 0.5341 0.2489 0.168 Uiso 0.40(2) 1 calc PR B 2
C18 C 0.5871(8) 0.3188(9) 0.4010(6) 0.171(4) Uani 1 1 d . B .
H18A H 0.6455 0.3701 0.3858 0.257 Uiso 1 1 calc R . .
H18B H 0.6373 0.2467 0.3787 0.257 Uiso 1 1 calc R . .
H18C H 0.5332 0.3130 0.4794 0.257 Uiso 1 1 calc R . .
C19 C 0.6052(6) 0.3880(5) 0.1913(4) 0.108(2) Uani 1 1 d . B .
H19A H 0.6609 0.4354 0.1922 0.162 Uiso 1 1 calc R . .
H19B H 0.5626 0.4226 0.1419 0.162 Uiso 1 1 calc R . .
H19C H 0.6570 0.3173 0.1659 0.162 Uiso 1 1 calc R . .
C20 C 0.8722(11) -0.0186(7) 0.2527(7) 0.160(3) Uani 0.50 1 d P C 1
H20A H 0.9177 -0.0952 0.2438 0.192 Uiso 0.50 1 calc PR C 1
H20B H 0.7791 -0.0209 0.2827 0.192 Uiso 0.50 1 calc PR C 1
Cl1 Cl 0.9095(8) 0.0451(6) 0.1286(5) 0.179(3) Uani 0.50 1 d P C 1
C20A C 0.8722(11) -0.0186(7) 0.2527(7) 0.160(3) Uani 0.50 1 d P C 2
H20C H 0.9546 -0.0537 0.1985 0.192 Uiso 0.50 1 calc PR C 2
H20D H 0.8162 -0.0745 0.2867 0.192 Uiso 0.50 1 calc PR C 2
Cl1' Cl 0.8071(7) 0.0754(4) 0.1935(7) 0.181(3) Uani 0.50 1 d P C 2
Cl2 Cl 0.9007(3) 0.0267(2) 0.35084(19) 0.1742(10) Uani 1 1 d . . .
H1 H 0.315(4) 0.371(3) 0.240(3) 0.062(11) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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
C2 Fe1 C1 94.57(18) . . ?
C2 Fe1 P1 94.58(15) . . ?
C1 Fe1 P1 90.85(13) . . ?
C2 Fe1 S1 95.85(14) . . ?
C1 Fe1 S1 169.34(12) . . ?
P1 Fe1 S1 90.58(5) . . ?
C2 Fe1 S2 99.24(15) . . ?
C1 Fe1 S2 91.94(13) . . ?
P1 Fe1 S2 165.63(4) . . ?
S1 Fe1 S2 84.15(4) . . ?
C2 Fe1 Fe2 139.67(12) . . ?
C1 Fe1 Fe2 114.57(12) . . ?
P1 Fe1 Fe2 111.32(5) . . ?
S1 Fe1 Fe2 55.23(3) . . ?
S2 Fe1 Fe2 54.92(3) . . ?
C2 Fe1 H1 174.0(11) . . ?
C1 Fe1 H1 83.4(11) . . ?
P1 Fe1 H1 79.8(11) . . ?
S1 Fe1 H1 86.5(11) . . ?
S2 Fe1 H1 86.5(11) . . ?
Fe2 Fe1 H1 45.8(11) . . ?
C3 Fe2 C4 93.45(17) . . ?
C3 Fe2 P2 92.02(13) . . ?
C4 Fe2 P2 93.94(13) . . ?
C3 Fe2 S2 168.47(13) . . ?
C4 Fe2 S2 97.97(12) . . ?
P2 Fe2 S2 88.78(5) . . ?
C3 Fe2 S1 92.29(13) . . ?
C4 Fe2 S1 100.08(13) . . ?
P2 Fe2 S1 165.06(4) . . ?
S2 Fe2 S1 84.20(4) . . ?
C3 Fe2 Fe1 113.94(13) . . ?
C4 Fe2 Fe1 141.76(12) . . ?
P2 Fe2 Fe1 110.36(4) . . ?
S2 Fe2 Fe1 55.28(3) . . ?
S1 Fe2 Fe1 54.95(4) . . ?
C3 Fe2 H1 80.5(11) . . ?
C4 Fe2 H1 170.2(12) . . ?
P2 Fe2 H1 78.8(12) . . ?
S2 Fe2 H1 88.4(11) . . ?
S1 Fe2 H1 87.9(12) . . ?
Fe1 Fe2 H1 47.9(11) . . ?
C5 S1 Fe1 110.26(12) . . ?
C5 S1 Fe2 110.73(12) . . ?
Fe1 S1 Fe2 69.82(4) . . ?
C6 S2 Fe2 110.04(11) . . ?
C6 S2 Fe1 111.02(12) . . ?
Fe2 S2 Fe1 69.81(4) . . ?
C19 P1 C17 113.6(6) . . ?
C19 P1 C18 100.6(3) . . ?
C17 P1 C18 92.1(7) . . ?
C19 P1 C17' 86.7(8) . . ?
C17 P1 C17' 35.5(7) . . ?
C18 P1 C17' 121.0(10) . . ?
C19 P1 Fe1 117.44(17) . . ?
C17 P1 Fe1 114.1(4) . . ?
C18 P1 Fe1 115.5(3) . . ?
C17' P1 Fe1 111.8(6) . . ?
C16 P2 C15 103.2(3) . . ?
C16 P2 C14 102.7(2) . . ?
C15 P2 C14 104.2(3) . . ?
C16 P2 Fe2 115.60(17) . . ?
C15 P2 Fe2 114.65(18) . . ?
C14 P2 Fe2 114.84(16) . . ?
F6' P3 F5' 91.2(13) . . ?
F6' P3 F3 151.8(13) . . ?
F5' P3 F3 116.6(13) . . ?
F6' P3 F5 114.3(13) . . ?
F5' P3 F5 24.4(14) . . ?
F3 P3 F5 93.9(9) . . ?
F6' P3 F4 61.6(12) . . ?
F5' P3 F4 151.2(12) . . ?
F3 P3 F4 90.2(7) . . ?
F5 P3 F4 175.7(8) . . ?
F6' P3 F4' 91.5(11) . . ?
F5' P3 F4' 175.8(11) . . ?
F3 P3 F4' 61.0(11) . . ?
F5 P3 F4' 151.9(11) . . ?
F4 P3 F4' 32.4(8) . . ?
F6' P3 F6 26.9(12) . . ?
F5' P3 F6 64.4(13) . . ?
F3 P3 F6 177.0(7) . . ?
F5 P3 F6 87.5(7) . . ?
F4 P3 F6 88.4(7) . . ?
F4' P3 F6 118.2(11) . . ?
F6' P3 F1 93.1(10) . . ?
F5' P3 F1 85.7(10) . . ?
F3 P3 F1 85.3(7) . . ?
F5 P3 F1 92.5(7) . . ?
F4 P3 F1 86.3(7) . . ?
F4' P3 F1 97.3(7) . . ?
F6 P3 F1 91.9(3) . . ?
F6' P3 F2 88.8(10) . . ?
F5' P3 F2 93.9(10) . . ?
F3 P3 F2 93.2(7) . . ?
F5 P3 F2 86.4(7) . . ?
F4 P3 F2 94.9(7) . . ?
F4' P3 F2 83.0(7) . . ?
F6 P3 F2 89.5(3) . . ?
F1 P3 F2 178.1(2) . . ?
F6' P3 F3' 174.5(14) . . ?
F5' P3 F3' 92.2(14) . . ?
F3 P3 F3' 25.8(11) . . ?
F5 P3 F3' 68.6(12) . . ?
F4 P3 F3' 115.6(10) . . ?
F4' P3 F3' 84.8(11) . . ?
F6 P3 F3' 156.0(11) . . ?
F1 P3 F3' 91.4(10) . . ?
F2 P3 F3' 86.7(10) . . ?
C5 N1 C6 112.7(3) . . ?
C5 N1 C7 108.8(3) . . ?
C6 N1 C7 110.3(3) . . ?
O3 C3 Fe2 179.5(4) . . ?
O4 C4 Fe2 177.1(3) . . ?
O1 C1 Fe1 179.4(4) . . ?
O2 C2 Fe1 177.9(4) . . ?
N1 C5 S1 114.7(2) . . ?
N1 C5 H5A 108.6 . . ?
S1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
S1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 S2 115.9(2) . . ?
N1 C6 H6A 108.3 . . ?
S2 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
S2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N1 C7 C8 112.0(3) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 116.6(4) . . ?
C9 C8 C7 118.5(3) . . ?
C13 C8 C7 124.8(4) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C8 121.8(5) . . ?
C12 C13 Br1 117.5(4) . . ?
C8 C13 Br1 120.7(3) . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C17' H17D 109.5 . . ?
P1 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
P1 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1 C20 Cl2 121.6(6) . . ?
Cl1 C20 H20A 106.9 . . ?
Cl2 C20 H20A 106.9 . . ?
Cl1 C20 H20B 106.9 . . ?
Cl2 C20 H20B 106.9 . . ?
H20A C20 H20B 106.7 . . ?
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 C2 1.764(4) . ?
Fe1 C1 1.786(4) . ?
Fe1 P1 2.2524(13) . ?
Fe1 S1 2.2632(14) . ?
Fe1 S2 2.2723(11) . ?
Fe1 Fe2 2.5948(8) . ?
Fe1 H1 1.93(4) . ?
Fe2 C3 1.782(4) . ?
Fe2 C4 1.786(4) . ?
Fe2 P2 2.2489(13) . ?
Fe2 S2 2.2623(13) . ?
Fe2 S1 2.2711(12) . ?
Fe2 H1 1.86(4) . ?
S1 C5 1.825(3) . ?
S2 C6 1.818(3) . ?
P1 C19 1.784(5) . ?
P1 C17 1.791(10) . ?
P1 C18 1.792(7) . ?
P1 C17' 1.905(16) . ?
P2 C16 1.804(4) . ?
P2 C15 1.808(5) . ?
P2 C14 1.810(4) . ?
P3 F6' 1.466(16) . ?
P3 F5' 1.496(17) . ?
P3 F3 1.513(12) . ?
P3 F5 1.538(12) . ?
P3 F4 1.570(11) . ?
P3 F4' 1.572(14) . ?
P3 F6 1.572(9) . ?
P3 F1 1.573(3) . ?
P3 F2 1.575(3) . ?
P3 F3' 1.62(2) . ?
Br1 C13 1.907(5) . ?
N1 C5 1.449(4) . ?
N1 C6 1.450(4) . ?
N1 C7 1.487(4) . ?
O3 C3 1.134(4) . ?
O4 C4 1.131(4) . ?
O1 C1 1.142(4) . ?
O2 C2 1.136(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.387(6) . ?
C8 C13 1.391(5) . ?
C9 C10 1.368(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.358(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Cl1 1.655(10) . ?
C20 Cl2 1.702(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
