#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000991.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_7000991
loop_
_publ_author_name
'Wang, Wen-Guang'
'Wang, Hong-Yan'
'Si, Gang'
'Tung, Chen-Ho'
'Wu, Li-Zhu'
_publ_section_title
;
 Fluorophenyl-substituted Fe-only hydrogenases active site ADT models:
 different electrocatalytic process for proton reduction in HOAc and
 HBF4/Et2O
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2712
_journal_page_last               2720
_journal_paper_doi               10.1039/b818012a
_journal_year                    2009
_chemical_formula_moiety         'C32 H19 F7 Fe2 N O5 P S2'
_chemical_formula_sum            'C32 H19 F7 Fe2 N O5 P S2'
_chemical_formula_weight         837.27
_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                100.153(3)
_cell_angle_beta                 97.735(4)
_cell_angle_gamma                90.871(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2202(8)
_cell_length_b                   10.2088(10)
_cell_length_c                   17.6686(16)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1620.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20503
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0294
_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)+(0.0369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                6202
_reflns_number_total             7695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818012a.txt
_cod_data_source_block           shelxl
_cod_database_code               7000991
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 -0.13149(3) 0.64785(2) 0.716568(13) 0.01143(6) Uani 1 1 d . . .
Fe2 Fe -0.04019(3) 0.53327(2) 0.827428(14) 0.01320(7) Uani 1 1 d . . .
S1 S 0.10613(4) 0.60306(4) 0.74828(2) 0.01263(9) Uani 1 1 d . . .
S2 S -0.11422(5) 0.74473(4) 0.84359(2) 0.01464(10) Uani 1 1 d . . .
P1 P -0.11867(5) 0.79307(4) 0.63588(2) 0.01115(9) Uani 1 1 d . . .
F1 F 0.38350(12) 0.59853(10) 0.88161(6) 0.0216(2) Uani 1 1 d . . .
F2 F 0.60118(12) 0.60826(11) 0.99542(6) 0.0281(3) Uani 1 1 d . . .
F3 F 0.44194(12) 1.01846(11) 1.11981(6) 0.0249(3) Uani 1 1 d . . .
F4 F 0.23180(12) 1.01445(10) 1.00542(6) 0.0225(2) Uani 1 1 d . . .
F5 F 0.78257(14) 0.77978(15) 1.09688(7) 0.0460(4) Uani 1 1 d . . .
F6 F 0.63514(15) 0.72580(14) 1.17045(7) 0.0475(4) Uani 1 1 d . . .
F7 F 0.68664(16) 0.93017(13) 1.17089(8) 0.0491(4) Uani 1 1 d . . .
N1 N 0.18571(16) 0.80367(15) 0.87608(8) 0.0169(3) Uani 1 1 d . . .
O1 O -0.16305(15) 0.41539(13) 0.59215(7) 0.0242(3) Uani 1 1 d . . .
O2 O -0.44729(14) 0.65150(14) 0.72056(8) 0.0272(3) Uani 1 1 d . . .
O3 O 0.01701(15) 0.25966(13) 0.75789(8) 0.0255(3) Uani 1 1 d . . .
O4 O -0.32649(15) 0.43708(14) 0.85567(8) 0.0270(3) Uani 1 1 d . . .
O5 O 0.14272(15) 0.54843(14) 0.97892(7) 0.0268(3) Uani 1 1 d . . .
C1 C -0.14936(19) 0.50746(18) 0.64079(10) 0.0161(4) Uani 1 1 d . . .
C2 C -0.3235(2) 0.65069(17) 0.71727(10) 0.0163(4) Uani 1 1 d . . .
C3 C -0.00566(19) 0.36632(18) 0.78491(10) 0.0173(4) Uani 1 1 d . . .
C4 C -0.2148(2) 0.47714(18) 0.84682(10) 0.0185(4) Uani 1 1 d . . .
C5 C 0.0729(2) 0.54111(18) 0.92008(11) 0.0186(4) Uani 1 1 d . . .
C6 C 0.20979(19) 0.75779(17) 0.79721(9) 0.0164(4) Uani 1 1 d . . .
H6A H 0.3156 0.7432 0.7967 0.020 Uiso 1 1 calc R . .
H6B H 0.1833 0.8289 0.7669 0.020 Uiso 1 1 calc R . .
C7 C 0.04451(19) 0.85840(18) 0.88518(11) 0.0198(4) Uani 1 1 d . . .
H7A H 0.0360 0.9386 0.8607 0.024 Uiso 1 1 calc R . .
H7B H 0.0402 0.8874 0.9413 0.024 Uiso 1 1 calc R . .
C8 C 0.29637(19) 0.80609(17) 0.93764(10) 0.0144(3) Uani 1 1 d . . .
C9 C 0.39846(19) 0.70586(17) 0.93919(10) 0.0165(4) Uani 1 1 d . . .
C10 C 0.5116(2) 0.70998(18) 0.99864(11) 0.0193(4) Uani 1 1 d . . .
C11 C 0.5325(2) 0.81339(18) 1.06210(10) 0.0181(4) Uani 1 1 d . . .
C12 C 0.4309(2) 0.91189(18) 1.06204(10) 0.0184(4) Uani 1 1 d . . .
C13 C 0.31791(19) 0.90890(17) 1.00212(10) 0.0169(4) Uani 1 1 d . . .
C14 C 0.6587(2) 0.8129(2) 1.12543(11) 0.0249(4) Uani 1 1 d . . .
C15 C 0.06692(18) 0.84071(16) 0.62377(9) 0.0122(3) Uani 1 1 d . . .
C16 C 0.15823(18) 0.73855(17) 0.59834(9) 0.0140(3) Uani 1 1 d . . .
H16 H 0.1205 0.6491 0.5853 0.017 Uiso 1 1 calc R . .
C17 C 0.30190(19) 0.76655(19) 0.59201(10) 0.0192(4) Uani 1 1 d . . .
H17 H 0.3624 0.6965 0.5741 0.023 Uiso 1 1 calc R . .
C18 C 0.3590(2) 0.89639(19) 0.61163(11) 0.0218(4) Uani 1 1 d . . .
H18 H 0.4587 0.9152 0.6077 0.026 Uiso 1 1 calc R . .
C19 C 0.2703(2) 0.99843(19) 0.63695(11) 0.0218(4) Uani 1 1 d . . .
H19 H 0.3091 1.0875 0.6504 0.026 Uiso 1 1 calc R . .
C20 C 0.12416(19) 0.97085(18) 0.64283(10) 0.0169(4) Uani 1 1 d . . .
H20 H 0.0635 1.0413 0.6599 0.020 Uiso 1 1 calc R . .
C21 C -0.21059(18) 0.95013(16) 0.65448(10) 0.0127(3) Uani 1 1 d . . .
C22 C -0.25027(19) 0.99692(17) 0.72754(10) 0.0169(4) Uani 1 1 d . . .
H22 H -0.2287 0.9471 0.7680 0.020 Uiso 1 1 calc R . .
C23 C -0.3212(2) 1.11599(18) 0.74144(11) 0.0198(4) Uani 1 1 d . . .
H23 H -0.3472 1.1478 0.7915 0.024 Uiso 1 1 calc R . .
C24 C -0.3541(2) 1.18843(18) 0.68267(11) 0.0210(4) Uani 1 1 d . . .
H24 H -0.4024 1.2700 0.6923 0.025 Uiso 1 1 calc R . .
C25 C -0.3167(2) 1.14197(18) 0.60987(11) 0.0197(4) Uani 1 1 d . . .
H25 H -0.3407 1.1910 0.5692 0.024 Uiso 1 1 calc R . .
C26 C -0.24446(19) 1.02450(18) 0.59593(10) 0.0176(4) Uani 1 1 d . . .
H26 H -0.2176 0.9941 0.5459 0.021 Uiso 1 1 calc R . .
C27 C -0.20106(18) 0.72556(16) 0.53580(9) 0.0125(3) Uani 1 1 d . . .
C28 C -0.12824(19) 0.72620(18) 0.47165(10) 0.0166(4) Uani 1 1 d . . .
H28 H -0.0323 0.7656 0.4783 0.020 Uiso 1 1 calc R . .
C29 C -0.1960(2) 0.66921(19) 0.39804(10) 0.0207(4) Uani 1 1 d . . .
H29 H -0.1452 0.6690 0.3547 0.025 Uiso 1 1 calc R . .
C30 C -0.3358(2) 0.61284(18) 0.38680(10) 0.0192(4) Uani 1 1 d . . .
H30 H -0.3800 0.5724 0.3362 0.023 Uiso 1 1 calc R . .
C31 C -0.4112(2) 0.61549(18) 0.44948(10) 0.0190(4) Uani 1 1 d . . .
H31 H -0.5090 0.5800 0.4419 0.023 Uiso 1 1 calc R . .
C32 C -0.34384(19) 0.67002(18) 0.52348(10) 0.0166(4) Uani 1 1 d . . .
H32 H -0.3954 0.6697 0.5665 0.020 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'
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'
S S 0.1246 0.1234 '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'
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
C1 Fe1 C2 92.08(8) . . ?
C1 Fe1 P1 93.61(6) . . ?
C2 Fe1 P1 96.93(6) . . ?
C1 Fe1 S1 89.55(6) . . ?
C2 Fe1 S1 160.14(6) . . ?
P1 Fe1 S1 102.716(18) . . ?
C1 Fe1 S2 152.49(6) . . ?
C2 Fe1 S2 85.41(6) . . ?
P1 Fe1 S2 113.90(2) . . ?
S1 Fe1 S2 84.057(17) . . ?
C1 Fe1 Fe2 98.48(6) . . ?
C2 Fe1 Fe2 103.96(6) . . ?
P1 Fe1 Fe2 155.359(17) . . ?
S1 Fe1 Fe2 56.264(13) . . ?
S2 Fe1 Fe2 56.011(14) . . ?
C3 Fe2 C4 89.69(8) . . ?
C3 Fe2 C5 98.36(8) . . ?
C4 Fe2 C5 102.19(8) . . ?
C3 Fe2 S2 162.53(6) . . ?
C4 Fe2 S2 90.02(6) . . ?
C5 Fe2 S2 98.77(6) . . ?
C3 Fe2 S1 87.62(6) . . ?
C4 Fe2 S1 151.78(6) . . ?
C5 Fe2 S1 105.99(6) . . ?
S2 Fe2 S1 84.409(18) . . ?
C3 Fe2 Fe1 106.19(6) . . ?
C4 Fe2 Fe1 97.88(6) . . ?
C5 Fe2 Fe1 148.22(6) . . ?
S2 Fe2 Fe1 56.590(14) . . ?
S1 Fe2 Fe1 56.268(14) . . ?
C6 S1 Fe2 110.58(6) . . ?
C6 S1 Fe1 109.55(6) . . ?
Fe2 S1 Fe1 67.468(15) . . ?
C7 S2 Fe2 109.02(6) . . ?
C7 S2 Fe1 117.97(6) . . ?
Fe2 S2 Fe1 67.399(15) . . ?
C15 P1 C21 104.71(8) . . ?
C15 P1 C27 102.47(8) . . ?
C21 P1 C27 101.39(7) . . ?
C15 P1 Fe1 114.56(5) . . ?
C21 P1 Fe1 118.85(6) . . ?
C27 P1 Fe1 112.85(6) . . ?
C8 N1 C6 121.47(15) . . ?
C8 N1 C7 123.00(14) . . ?
C6 N1 C7 115.25(14) . . ?
O1 C1 Fe1 178.74(16) . . ?
O2 C2 Fe1 177.38(16) . . ?
O3 C3 Fe2 179.7(2) . . ?
O4 C4 Fe2 176.55(16) . . ?
O5 C5 Fe2 178.59(17) . . ?
N1 C6 S1 114.92(12) . . ?
N1 C6 H6A 108.5 . . ?
S1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
S1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 S2 115.35(12) . . ?
N1 C7 H7A 108.4 . . ?
S2 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
S2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C13 123.25(15) . . ?
N1 C8 C9 122.23(15) . . ?
C13 C8 C9 114.51(15) . . ?
F1 C9 C10 118.00(15) . . ?
F1 C9 C8 119.39(15) . . ?
C10 C9 C8 122.58(16) . . ?
F2 C10 C9 117.94(16) . . ?
F2 C10 C11 119.71(16) . . ?
C9 C10 C11 122.32(16) . . ?
C12 C11 C10 115.74(16) . . ?
C12 C11 C14 124.25(17) . . ?
C10 C11 C14 120.01(17) . . ?
F3 C12 C13 116.81(16) . . ?
F3 C12 C11 120.97(16) . . ?
C13 C12 C11 122.17(16) . . ?
F4 C13 C12 117.14(15) . . ?
F4 C13 C8 120.08(15) . . ?
C12 C13 C8 122.67(16) . . ?
F7 C14 F6 107.28(16) . . ?
F7 C14 F5 106.07(17) . . ?
F6 C14 F5 106.49(17) . . ?
F7 C14 C11 112.91(16) . . ?
F6 C14 C11 111.83(16) . . ?
F5 C14 C11 111.83(16) . . ?
C20 C15 C16 118.90(16) . . ?
C20 C15 P1 123.51(13) . . ?
C16 C15 P1 117.47(13) . . ?
C17 C16 C15 120.59(16) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.39(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.73(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.16(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.22(16) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 118.76(15) . . ?
C26 C21 P1 120.85(13) . . ?
C22 C21 P1 120.38(13) . . ?
C23 C22 C21 120.31(16) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.18(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.87(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.25(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.63(16) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.44(15) . . ?
C28 C27 P1 123.30(13) . . ?
C32 C27 P1 118.26(13) . . ?
C29 C28 C27 119.92(17) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 121.07(17) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.65(17) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 119.83(17) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.03(16) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
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 1.7694(19) . ?
Fe1 C2 1.7730(18) . ?
Fe1 P1 2.2427(5) . ?
Fe1 S1 2.2613(5) . ?
Fe1 S2 2.2709(5) . ?
Fe1 Fe2 2.5115(4) . ?
Fe2 C3 1.7889(19) . ?
Fe2 C4 1.797(2) . ?
Fe2 C5 1.8069(19) . ?
Fe2 S2 2.2556(5) . ?
Fe2 S1 2.2612(5) . ?
S1 C6 1.8456(18) . ?
S2 C7 1.8404(19) . ?
P1 C15 1.8222(17) . ?
P1 C21 1.8242(17) . ?
P1 C27 1.8362(17) . ?
F1 C9 1.3488(19) . ?
F2 C10 1.335(2) . ?
F3 C12 1.346(2) . ?
F4 C13 1.3459(19) . ?
F5 C14 1.334(2) . ?
F6 C14 1.327(2) . ?
F7 C14 1.319(2) . ?
N1 C8 1.384(2) . ?
N1 C6 1.438(2) . ?
N1 C7 1.442(2) . ?
O1 C1 1.149(2) . ?
O2 C2 1.150(2) . ?
O3 C3 1.144(2) . ?
O4 C4 1.142(2) . ?
O5 C5 1.137(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.396(2) . ?
C8 C9 1.402(2) . ?
C9 C10 1.372(2) . ?
C10 C11 1.388(3) . ?
C11 C12 1.385(3) . ?
C11 C14 1.503(2) . ?
C12 C13 1.378(2) . ?
C15 C20 1.389(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.374(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.394(2) . ?
C27 C32 1.399(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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 7.96(8) . . . . ?
C2 Fe1 Fe2 C3 102.25(8) . . . . ?
P1 Fe1 Fe2 C3 -110.58(7) . . . . ?
S1 Fe1 Fe2 C3 -75.77(6) . . . . ?
S2 Fe1 Fe2 C3 176.76(6) . . . . ?
C1 Fe1 Fe2 C4 -84.03(8) . . . . ?
C2 Fe1 Fe2 C4 10.27(8) . . . . ?
P1 Fe1 Fe2 C4 157.44(7) . . . . ?
S1 Fe1 Fe2 C4 -167.75(6) . . . . ?
S2 Fe1 Fe2 C4 84.78(6) . . . . ?
C1 Fe1 Fe2 C5 147.07(12) . . . . ?
C2 Fe1 Fe2 C5 -118.63(12) . . . . ?
P1 Fe1 Fe2 C5 28.53(12) . . . . ?
S1 Fe1 Fe2 C5 63.34(11) . . . . ?
S2 Fe1 Fe2 C5 -44.12(11) . . . . ?
C1 Fe1 Fe2 S2 -168.81(6) . . . . ?
C2 Fe1 Fe2 S2 -74.51(6) . . . . ?
P1 Fe1 Fe2 S2 72.66(4) . . . . ?
S1 Fe1 Fe2 S2 107.46(2) . . . . ?
C1 Fe1 Fe2 S1 83.73(6) . . . . ?
C2 Fe1 Fe2 S1 178.02(6) . . . . ?
P1 Fe1 Fe2 S1 -34.81(4) . . . . ?
S2 Fe1 Fe2 S1 -107.46(2) . . . . ?
C3 Fe2 S1 C6 -145.33(8) . . . . ?
C4 Fe2 S1 C6 129.75(13) . . . . ?
C5 Fe2 S1 C6 -47.31(9) . . . . ?
S2 Fe2 S1 C6 50.23(6) . . . . ?
Fe1 Fe2 S1 C6 103.37(6) . . . . ?
C3 Fe2 S1 Fe1 111.30(6) . . . . ?
C4 Fe2 S1 Fe1 26.38(12) . . . . ?
C5 Fe2 S1 Fe1 -150.68(6) . . . . ?
S2 Fe2 S1 Fe1 -53.138(15) . . . . ?
C1 Fe1 S1 C6 154.61(8) . . . . ?
C2 Fe1 S1 C6 -110.51(18) . . . . ?
P1 Fe1 S1 C6 61.02(6) . . . . ?
S2 Fe1 S1 C6 -52.19(6) . . . . ?
Fe2 Fe1 S1 C6 -104.86(6) . . . . ?
C1 Fe1 S1 Fe2 -100.52(6) . . . . ?
C2 Fe1 S1 Fe2 -5.65(17) . . . . ?
P1 Fe1 S1 Fe2 165.879(17) . . . . ?
S2 Fe1 S1 Fe2 52.674(16) . . . . ?
C3 Fe2 S2 C7 -123.6(2) . . . . ?
C4 Fe2 S2 C7 147.36(9) . . . . ?
C5 Fe2 S2 C7 45.03(9) . . . . ?
S1 Fe2 S2 C7 -60.34(7) . . . . ?
Fe1 Fe2 S2 C7 -113.20(7) . . . . ?
C3 Fe2 S2 Fe1 -10.4(2) . . . . ?
C4 Fe2 S2 Fe1 -99.44(6) . . . . ?
C5 Fe2 S2 Fe1 158.22(6) . . . . ?
S1 Fe2 S2 Fe1 52.854(15) . . . . ?
C1 Fe1 S2 C7 124.85(14) . . . . ?
C2 Fe1 S2 C7 -149.46(9) . . . . ?
P1 Fe1 S2 C7 -53.90(7) . . . . ?
S1 Fe1 S2 C7 47.40(7) . . . . ?
Fe2 Fe1 S2 C7 100.29(7) . . . . ?
C1 Fe1 S2 Fe2 24.56(13) . . . . ?
C2 Fe1 S2 Fe2 110.24(6) . . . . ?
P1 Fe1 S2 Fe2 -154.196(19) . . . . ?
S1 Fe1 S2 Fe2 -52.898(15) . . . . ?
C1 Fe1 P1 C15 -94.02(8) . . . . ?
C2 Fe1 P1 C15 173.44(8) . . . . ?
S1 Fe1 P1 C15 -3.67(6) . . . . ?
S2 Fe1 P1 C15 85.40(6) . . . . ?
Fe2 Fe1 P1 C15 25.45(8) . . . . ?
C1 Fe1 P1 C21 141.20(8) . . . . ?
C2 Fe1 P1 C21 48.66(9) . . . . ?
S1 Fe1 P1 C21 -128.46(6) . . . . ?
S2 Fe1 P1 C21 -39.38(7) . . . . ?
Fe2 Fe1 P1 C21 -99.34(7) . . . . ?
C1 Fe1 P1 C27 22.73(8) . . . . ?
C2 Fe1 P1 C27 -69.81(8) . . . . ?
S1 Fe1 P1 C27 113.08(6) . . . . ?
S2 Fe1 P1 C27 -157.85(6) . . . . ?
Fe2 Fe1 P1 C27 142.20(6) . . . . ?
C2 Fe1 C1 O1 -36(8) . . . . ?
P1 Fe1 C1 O1 -133(8) . . . . ?
S1 Fe1 C1 O1 124(8) . . . . ?
S2 Fe1 C1 O1 48(8) . . . . ?
Fe2 Fe1 C1 O1 68(8) . . . . ?
C1 Fe1 C2 O2 116(4) . . . . ?
P1 Fe1 C2 O2 -150(4) . . . . ?
S1 Fe1 C2 O2 21(4) . . . . ?
S2 Fe1 C2 O2 -37(4) . . . . ?
Fe2 Fe1 C2 O2 16(4) . . . . ?
C4 Fe2 C3 O3 -136(100) . . . . ?
C5 Fe2 C3 O3 -33(37) . . . . ?
S2 Fe2 C3 O3 135(37) . . . . ?
S1 Fe2 C3 O3 72(37) . . . . ?
Fe1 Fe2 C3 O3 126(37) . . . . ?
C3 Fe2 C4 O4 -37(3) . . . . ?
C5 Fe2 C4 O4 -135(3) . . . . ?
S2 Fe2 C4 O4 126(3) . . . . ?
S1 Fe2 C4 O4 47(3) . . . . ?
Fe1 Fe2 C4 O4 69(3) . . . . ?
C3 Fe2 C5 O5 -169(7) . . . . ?
C4 Fe2 C5 O5 -77(7) . . . . ?
S2 Fe2 C5 O5 15(7) . . . . ?
S1 Fe2 C5 O5 101(7) . . . . ?
Fe1 Fe2 C5 O5 51(7) . . . . ?
C8 N1 C6 S1 113.96(16) . . . . ?
C7 N1 C6 S1 -71.93(18) . . . . ?
Fe2 S1 C6 N1 2.42(14) . . . . ?
Fe1 S1 C6 N1 74.90(13) . . . . ?
C8 N1 C7 S2 -127.22(15) . . . . ?
C6 N1 C7 S2 58.76(19) . . . . ?
Fe2 S2 C7 N1 19.55(15) . . . . ?
Fe1 S2 C7 N1 -54.36(15) . . . . ?
C6 N1 C8 C13 140.66(18) . . . . ?
C7 N1 C8 C13 -33.0(3) . . . . ?
C6 N1 C8 C9 -37.9(2) . . . . ?
C7 N1 C8 C9 148.48(18) . . . . ?
N1 C8 C9 F1 -4.6(3) . . . . ?
C13 C8 C9 F1 176.75(15) . . . . ?
N1 C8 C9 C10 177.57(17) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
F1 C9 C10 F2 0.8(3) . . . . ?
C8 C9 C10 F2 178.68(16) . . . . ?
F1 C9 C10 C11 -177.27(16) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
F2 C10 C11 C12 -177.46(16) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
F2 C10 C11 C14 2.1(3) . . . . ?
C9 C10 C11 C14 -179.80(17) . . . . ?
C10 C11 C12 F3 -178.60(16) . . . . ?
C14 C11 C12 F3 1.8(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C14 C11 C12 C13 179.16(18) . . . . ?
F3 C12 C13 F4 2.1(2) . . . . ?
C11 C12 C13 F4 -175.37(16) . . . . ?
F3 C12 C13 C8 178.21(15) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
N1 C8 C13 F4 -2.2(3) . . . . ?
C9 C8 C13 F4 176.44(15) . . . . ?
N1 C8 C13 C12 -178.20(17) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C12 C11 C14 F7 -16.4(3) . . . . ?
C10 C11 C14 F7 163.98(17) . . . . ?
C12 C11 C14 F6 104.7(2) . . . . ?
C10 C11 C14 F6 -74.9(2) . . . . ?
C12 C11 C14 F5 -136.00(19) . . . . ?
C10 C11 C14 F5 44.4(2) . . . . ?
C21 P1 C15 C20 12.42(16) . . . . ?
C27 P1 C15 C20 117.90(15) . . . . ?
Fe1 P1 C15 C20 -119.53(13) . . . . ?
C21 P1 C15 C16 -171.62(13) . . . . ?
C27 P1 C15 C16 -66.13(14) . . . . ?
Fe1 P1 C15 C16 56.44(14) . . . . ?
C20 C15 C16 C17 -0.3(2) . . . . ?
P1 C15 C16 C17 -176.42(13) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
P1 C15 C20 C19 175.60(13) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C15 P1 C21 C26 70.15(16) . . . . ?
C27 P1 C21 C26 -36.14(16) . . . . ?
Fe1 P1 C21 C26 -160.41(12) . . . . ?
C15 P1 C21 C22 -110.83(15) . . . . ?
C27 P1 C21 C22 142.88(15) . . . . ?
Fe1 P1 C21 C22 18.60(17) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
P1 C21 C22 C23 -179.52(14) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
P1 C21 C26 C25 178.69(14) . . . . ?
C15 P1 C27 C28 -3.85(16) . . . . ?
C21 P1 C27 C28 104.19(15) . . . . ?
Fe1 P1 C27 C28 -127.57(13) . . . . ?
C15 P1 C27 C32 175.76(13) . . . . ?
C21 P1 C27 C32 -76.19(14) . . . . ?
Fe1 P1 C27 C32 52.05(14) . . . . ?
C32 C27 C28 C29 -1.8(3) . . . . ?
P1 C27 C28 C29 177.81(14) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C31 1.4(3) . . . . ?
C29 C30 C31 C32 -2.5(3) . . . . ?
C30 C31 C32 C27 1.5(3) . . . . ?
C28 C27 C32 C31 0.7(3) . . . . ?
P1 C27 C32 C31 -178.94(14) . . . . ?
